/usr/share/ergo/basis/ano-5 is in ergo 3.5-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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8022 8023 8024 8025 8026 8027 8028 8029 8030 8031 8032 8033 8034 8035 8036 8037 8038 8039 8040 8041 8042 8043 8044 8045 8046 8047 8048 8049 8050 8051 8052 8053 8054 8055 8056 8057 8058 8059 8060 8061 8062 8063 8064 8065 8066 8067 8068 8069 8070 8071 8072 8073 8074 8075 8076 8077 8078 8079 8080 8081 8082 8083 8084 8085 8086 8087 8088 8089 8090 8091 8092 8093 8094 8095 8096 8097 8098 8099 8100 8101 8102 8103 8104 8105 8106 8107 8108 8109 8110 8111 8112 8113 8114 8115 8116 8117 8118 8119 8120 8121 8122 8123 8124 8125 8126 8127 8128 8129 8130 8131 8132 8133 8134 8135 8136 8137 8138 8139 8140 8141 8142 8143 8144 8145 8146 8147 8148 8149 8150 8151 8152 8153 8154 8155 8156 8157 8158 8159 8160 8161 8162 8163 8164 8165 8166 8167 8168 8169 8170 8171 8172 8173 8174 8175 8176 8177 8178 8179 8180 8181 8182 8183 8184 8185 8186 8187 8188 8189 8190 8191 8192 8193 8194 8195 8196 8197 8198 8199 8200 8201 8202 8203 8204 8205 8206 8207 8208 8209 8210 8211 8212 8213 8214 8215 8216 8217 8218 8219 8220 8221 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8422 8423 8424 8425 8426 8427 8428 8429 8430 8431 8432 8433 8434 8435 8436 8437 8438 8439 8440 8441 8442 8443 8444 8445 8446 8447 8448 8449 8450 8451 8452 8453 8454 8455 8456 8457 8458 8459 8460 8461 8462 8463 8464 8465 8466 8467 8468 8469 8470 8471 8472 8473 8474 8475 8476 8477 8478 8479 8480 8481 8482 8483 8484 8485 8486 8487 8488 8489 8490 8491 8492 8493 8494 8495 8496 8497 8498 8499 8500 8501 8502 8503 8504 8505 8506 8507 8508 8509 8510 8511 8512 8513 8514 8515 8516 8517 8518 8519 8520 8521 8522 8523 8524 8525 8526 8527 8528 8529 8530 8531 8532 8533 8534 8535 8536 8537 8538 8539 8540 8541 8542 8543 8544 8545 8546 8547 8548 8549 8550 8551 8552 8553 8554 8555 8556 8557 8558 8559 8560 8561 8562 8563 8564 8565 8566 8567 8568 8569 8570 8571 8572 8573 8574 8575 8576 8577 8578 8579 8580 8581 8582 8583 8584 8585 8586 8587 8588 8589 8590 8591 8592 8593 8594 8595 8596 8597 8598 8599 8600 8601 8602 8603 8604 8605 8606 8607 8608 8609 8610 8611 8612 8613 8614 8615 8616 8617 8618 8619 8620 8621 8622 8623 8624 8625 8626 8627 8628 8629 8630 8631 8632 8633 8634 8635 8636 8637 8638 8639 8640 8641 8642 8643 8644 8645 8646 8647 8648 8649 8650 8651 8652 8653 8654 8655 8656 8657 8658 8659 8660 8661 8662 8663 8664 8665 8666 8667 8668 8669 8670 8671 8672 8673 8674 8675 8676 8677 8678 8679 8680 8681 8682 8683 8684 8685 8686 8687 8688 8689 8690 8691 8692 8693 8694 8695 8696 8697 8698 8699 8700 8701 8702 8703 8704 8705 8706 8707 8708 8709 8710 8711 8712 8713 8714 8715 8716 8717 8718 8719 8720 8721 8722 8723 8724 8725 8726 8727 8728 8729 8730 8731 8732 8733 8734 8735 8736 8737 8738 8739 8740 8741 8742 8743 8744 8745 8746 8747 8748 8749 8750 8751 8752 8753 8754 8755 8756 8757 8758 8759 8760 8761 8762 8763 8764 8765 8766 8767 8768 8769 8770 8771 8772 8773 8774 8775 8776 8777 8778 8779 8780 8781 8782 8783 8784 8785 8786 8787 8788 8789 8790 8791 8792 8793 8794 8795 8796 8797 8798 8799 8800 8801 8802 8803 8804 8805 8806 8807 8808 8809 8810 8811 8812 8813 8814 8815 8816 8817 8818 8819 8820 8821 8822 8823 8824 8825 8826 8827 8828 8829 8830 8831 8832 8833 8834 8835 8836 8837 8838 8839 8840 8841 8842 8843 8844 8845 8846 8847 8848 8849 8850 8851 8852 8853 8854 8855 8856 8857 8858 8859 8860 8861 8862 8863 8864 8865 8866 8867 8868 8869 8870 8871 8872 8873 8874 8875 8876 8877 8878 8879 8880 8881 8882 8883 8884 8885 8886 8887 8888 8889 8890 8891 8892 8893 8894 8895 8896 8897 8898 8899 8900 8901 8902 8903 8904 8905 8906 8907 8908 8909 8910 8911 8912 8913 8914 8915 8916 8917 8918 8919 8920 8921 8922 8923 8924 8925 8926 8927 8928 8929 8930 8931 8932 8933 8934 8935 8936 8937 8938 8939 8940 8941 8942 8943 8944 8945 8946 8947 8948 8949 8950 8951 8952 8953 8954 8955 8956 8957 8958 8959 8960 8961 8962 8963 8964 8965 8966 8967 8968 8969 8970 8971 8972 8973 8974 8975 8976 8977 8978 8979 8980 8981 8982 8983 8984 8985 8986 8987 8988 8989 8990 8991 8992 8993 8994 8995 8996 8997 8998 8999 9000 9001 9002 9003 9004 9005 9006 9007 9008 9009 9010 9011 9012 9013 9014 9015 9016 9017 9018 9019 9020 9021 9022 9023 9024 9025 9026 9027 9028 9029 9030 9031 9032 9033 9034 9035 9036 9037 9038 9039 9040 9041 9042 9043 9044 9045 9046 9047 9048 9049 9050 9051 9052 9053 9054 9055 9056 9057 9058 9059 9060 9061 9062 9063 9064 9065 9066 9067 9068 9069 9070 9071 9072 9073 9074 9075 9076 9077 9078 9079 9080 9081 9082 9083 9084 9085 9086 9087 9088 9089 9090 9091 9092 9093 9094 9095 9096 9097 9098 9099 9100 9101 9102 9103 9104 9105 9106 9107 9108 9109 9110 9111 9112 9113 9114 9115 9116 9117 9118 9119 9120 9121 9122 9123 9124 9125 9126 9127 9128 9129 9130 9131 9132 9133 9134 9135 9136 9137 9138 9139 9140 9141 9142 9143 9144 9145 9146 9147 9148 9149 9150 9151 9152 9153 9154 9155 9156 9157 9158 9159 9160 9161 9162 9163 9164 9165 9166 9167 9168 9169 9170 9171 9172 9173 9174 9175 9176 9177 9178 9179 9180 9181 9182 9183 9184 9185 9186 9187 9188 9189 9190 9191 9192 9193 9194 9195 9196 9197 9198 9199 9200 9201 9202 9203 9204 9205 9206 9207 9208 9209 9210 9211 9212 9213 9214 9215 9216 9217 9218 9219 9220 9221 9222 9223 9224 9225 9226 9227 9228 9229 9230 9231 9232 9233 9234 9235 9236 9237 9238 9239 9240 9241 9242 9243 9244 9245 9246 9247 9248 9249 9250 9251 9252 9253 9254 9255 9256 9257 9258 9259 9260 9261 9262 9263 9264 9265 9266 9267 9268 9269 9270 9271 9272 9273 9274 9275 9276 9277 9278 9279 9280 9281 9282 9283 9284 9285 9286 9287 9288 9289 9290 9291 9292 9293 9294 9295 9296 9297 9298 9299 9300 9301 9302 9303 9304 9305 9306 9307 9308 9309 9310 9311 9312 9313 9314 9315 9316 9317 9318 9319 9320 9321 9322 9323 9324 9325 9326 9327 9328 9329 9330 9331 9332 9333 9334 9335 9336 9337 9338 9339 9340 9341 9342 9343 9344 9345 9346 9347 9348 9349 9350 9351 9352 9353 9354 9355 9356 9357 9358 9359 9360 9361 9362 9363 9364 9365 9366 9367 9368 9369 9370 9371 9372 9373 9374 9375 9376 9377 9378 9379 9380 9381 9382 9383 9384 9385 9386 9387 9388 9389 9390 9391 9392 9393 9394 9395 9396 9397 9398 9399 9400 9401 9402 9403 9404 9405 9406 9407 9408 9409 9410 9411 9412 9413 9414 9415 9416 9417 9418 9419 9420 9421 9422 9423 9424 9425 9426 9427 9428 9429 9430 9431 9432 9433 9434 9435 9436 9437 9438 9439 9440 9441 9442 9443 9444 9445 9446 9447 9448 9449 9450 9451 9452 9453 9454 9455 9456 9457 9458 9459 9460 9461 9462 9463 9464 9465 9466 9467 9468 9469 9470 9471 9472 9473 9474 9475 9476 9477 9478 9479 9480 9481 9482 9483 9484 9485 9486 9487 9488 9489 9490 9491 9492 9493 9494 9495 9496 9497 9498 9499 9500 9501 9502 9503 9504 9505 9506 9507 9508 9509 9510 9511 9512 9513 9514 9515 9516 9517 9518 9519 9520 9521 9522 9523 9524 9525 9526 9527 9528 9529 9530 9531 9532 9533 9534 9535 9536 9537 9538 9539 9540 9541 9542 9543 9544 9545 9546 9547 9548 9549 9550 9551 9552 9553 9554 9555 9556 9557 9558 9559 9560 9561 9562 9563 9564 9565 9566 9567 9568 9569 9570 9571 9572 9573 9574 9575 9576 9577 | ******************************************************************************
/H.ANO-DK3.Tsuchiya.6s.1s.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* HYDROGEN: H *
* =========== *
* Reference state: *
* The atomic ground state, H(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 1
* s-type functions
6 1
82.932759 12.452437 2.8330596 0.8000103 0.2585949 0.0899691
0.002004
0.015289
0.075317
0.256335
0.497619
0.296756
******************************************************************************
/He.ANO-DK3.Tsuchiya.6s.1s.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* HELIUM: He *
* ========== *
* Reference state: *
* The atomic ground state, He(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 2
* s-type functions
6 1
234.23121 35.178392 7.9910313 2.2124420 0.6670661 0.2089479
0.002610
0.019551
0.091018
0.272014
0.478009
0.307820
******************************************************************************
/Li.ANO-DK3.Tsuchiya.12s.2s.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* LITHIUM: Li *
* =========== *
* Reference state: *
* The atomic ground state, Li(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 3
* s-type functions
12 2
7237.4275 1079.7167 245.50191 69.535877 22.661995 8.1311063 3.1001323 1.2283838
0.4939501 0.0930771 0.0459589 0.0214983
0.000129 -0.000020
0.000845 -0.000132
0.004311 -0.000676
0.017630 -0.002774
0.059284 -0.009499
0.158710 -0.026304
0.315901 -0.057209
0.401154 -0.095162
0.199259 -0.121571
0.009648 0.301179
-0.005240 0.551104
0.001708 0.251236
******************************************************************************
/Be.ANO-DK3.Tsuchiya.12s.2s.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BERYLLIUM: Be *
* ============= *
* Reference state: *
* The atomic ground state, Be(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 4
* s-type functions
12 2
14682.369 2181.9292 495.72119 140.41641 45.765949 16.453927 6.3169932 2.5345931
1.0353655 0.2527925 0.1051643 0.0426068
0.000130 -0.000024
0.000766 -0.000140
0.003823 -0.000696
0.015604 -0.002884
0.053063 -0.009852
0.145794 -0.028640
0.302684 -0.063787
0.404690 -0.117195
0.222259 -0.121094
0.012979 0.253516
-0.004694 0.581829
0.001244 0.291645
******************************************************************************
/B.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BORON: B *
* ======== *
* Reference state: *
* The atomic ground state, B(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 5
* s-type functions
12 2
1348056.0 12257.850 1806.6410 406.47600 113.99080 36.850240 13.110910 4.9649870
1.9365210 0.5037751 0.2060732 0.0788848
0.000009 -0.000002
0.000279 -0.000056
0.001715 -0.000346
0.008680 -0.001767
0.035153 -0.007204
0.113234 -0.024222
0.273069 -0.062778
0.425967 -0.126926
0.280380 -0.145806
0.023210 0.213749
-0.006585 0.587021
0.001784 0.334424
* p-type functions
8 1
10414.650 34.853960 8.1604000 2.4504900 0.8456454 0.3153533 0.1173141 0.0435598
0.000001
0.002472
0.016946
0.072036
0.213382
0.403240
0.417570
0.110662
******************************************************************************
/C.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CARBON: C *
* ========= *
* Reference state: *
* The atomic ground state, C(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 6
* s-type functions
12 2
45124.820 6196.1920 1378.2820 384.07490 122.53810 43.028190 16.267920 6.4817410
2.6444920 0.7380366 0.2905956 0.1126371
0.000129 -0.000028
0.000672 -0.000144
0.003144 -0.000669
0.012964 -0.002804
0.045968 -0.009976
0.133571 -0.030789
0.293717 -0.073103
0.411803 -0.140463
0.238910 -0.128176
0.018075 0.273460
-0.003917 0.583142
0.001219 0.288062
* p-type functions
8 1
245256.70 58.932910 13.755350 4.2164940 1.4937720 0.5638788 0.2171196 0.0804782
0.000000
0.002256
0.016441
0.069294
0.205024
0.378324
0.410345
0.161692
******************************************************************************
/N.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NITROGEN: N *
* =========== *
* Reference state: *
* The atomic ground state, N(4S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 7
* s-type functions
12 2
48826.840 7224.7520 1634.7500 462.57430 151.11380 54.494730 21.114050 8.6208790
3.5983780 1.0772050 0.4225837 0.1594364
0.000174 -0.000038
0.000823 -0.000182
0.003764 -0.000830
0.014974 -0.003356
0.050800 -0.011450
0.141614 -0.034050
0.299794 -0.078510
0.402095 -0.145915
0.225769 -0.121298
0.018118 0.268268
-0.002932 0.582965
0.001006 0.298250
* p-type functions
8 1
562.95490 79.426320 20.132560 6.3655350 2.2806870 0.8644722 0.3291943 0.1206982
0.000135
0.002324
0.016095
0.068473
0.201675
0.373949
0.409345
0.175982
******************************************************************************
/O.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* OXYGEN: O *
* ========= *
* Reference state: *
* The atomic ground state, O(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 8
* s-type functions
12 2
109234.90 15421.330 3272.8280 870.10720 268.27060 91.492820 33.617400 13.046480
5.2035230 1.4774290 0.5777521 0.2126743
0.000122 -0.000028
0.000540 -0.000123
0.002451 -0.000556
0.010267 -0.002366
0.037796 -0.008706
0.116606 -0.028501
0.277352 -0.072802
0.421899 -0.149125
0.267781 -0.139543
0.024102 0.265278
-0.004478 0.589826
0.001469 0.295546
* p-type functions
8 1
366.40670 66.279560 18.745580 6.4268600 2.4445130 0.9577170 0.3688401 0.1364496
0.000396
0.004715
0.026307
0.096310
0.238455
0.377741
0.368963
0.149553
******************************************************************************
/F.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* FLUORINE: F *
* =========== *
* Reference state: *
* The atomic ground state, F(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 9
* s-type functions
12 2
110495.50 15883.580 3549.2390 989.69550 319.32050 113.37070 42.968910 16.933990
6.7785120 1.9343030 0.7504714 0.2732082
0.000163 -0.000038
0.000692 -0.000161
0.002907 -0.000673
0.011374 -0.002680
0.039374 -0.009268
0.115782 -0.028998
0.270839 -0.072721
0.417810 -0.150461
0.273889 -0.142105
0.026272 0.267176
-0.004762 0.592663
0.001602 0.292788
* p-type functions
8 1
345.19790 74.125440 22.561850 7.9804130 3.0727400 1.2100660 0.4643247 0.1692300
0.000612
0.005627
0.028893
0.103198
0.245740
0.374240
0.360301
0.151270
******************************************************************************
/Ne.ANO-DK3.Tsuchiya.12s8p.2s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NEON: Ne *
* ======== *
* Reference state: *
* The atomic ground state, Ne(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 10
* s-type functions
12 2
100277.03 15024.777 3419.4243 968.33099 315.76162 113.81543 44.142643 18.081932
7.5854437 2.3503864 0.9055244 0.3315189
0.000230 -0.000054
0.000944 -0.000223
0.003917 -0.000921
0.015044 -0.003603
0.050681 -0.012201
0.141556 -0.036541
0.301570 -0.085179
0.401437 -0.158124
0.222796 -0.116016
0.019150 0.296501
-0.002269 0.586188
0.000976 0.273574
* p-type functions
8 1
298.74009 70.702612 22.515939 8.2802704 3.2879672 1.3221027 0.5174365 0.1919839
0.001090
0.008466
0.039680
0.127314
0.269181
0.371234
0.329804
0.128107
******************************************************************************
/Na.ANO-DK3.Tsuchiya.16s11p.3s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SODIUM: Na *
* ========== *
* Reference state: *
* The atomic ground state, Na(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 11
* s-type functions
16 3
505377900 354909.50 49559.050 10648.830 2864.1880 899.95120 315.21240 119.99330
48.706540 20.732000 8.9898210 3.0107970 1.2157860 0.4807489 0.0594971 0.0237149
0.000001 -0.000000 0.000000
0.000105 -0.000026 -0.000004
0.000397 -0.000097 -0.000015
0.001492 -0.000367 -0.000055
0.005539 -0.001358 -0.000205
0.019302 -0.004822 -0.000723
0.059879 -0.015122 -0.002291
0.154928 -0.042095 -0.006330
0.307481 -0.092745 -0.014257
0.384070 -0.162137 -0.024868
0.204914 -0.111290 -0.018402
0.018926 0.284991 0.052075
-0.002010 0.584998 0.114795
0.001017 0.282587 0.167481
-0.000167 0.005162 -0.632693
0.000084 -0.001757 -0.466039
* p-type functions
11 1
1203.9210 279.18010 89.503960 33.513740 13.784940 6.0591920 2.7675380 1.2969130
0.6417103 0.3314239 0.1515687
0.000170
0.001358
0.007302
0.028868
0.087488
0.192810
0.296655
0.315816
0.217486
0.092869
0.013176
******************************************************************************
/Mg.ANO-DK3.Tsuchiya.16s11p.3s1p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* MAGNESIUM: Mg *
* ============= *
* Reference state: *
* The atomic ground state, Mg(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 12
* s-type functions
16 3
1694068.0 192336.90 39966.580 10658.150 3203.1780 1064.4670 385.24090 149.66940
61.396250 26.307710 11.481140 4.1640140 1.7538990 0.7137424 0.1131305 0.0407210
0.000041 -0.000010 -0.000002
0.000162 -0.000041 -0.000008
0.000506 -0.000128 -0.000025
0.001660 -0.000423 -0.000082
0.005695 -0.001449 -0.000279
0.018909 -0.004881 -0.000944
0.056929 -0.014934 -0.002873
0.146414 -0.040909 -0.007964
0.294823 -0.092019 -0.017870
0.383398 -0.161485 -0.032514
0.223238 -0.131424 -0.026420
0.025229 0.218799 0.047770
-0.002103 0.582854 0.161281
0.001118 0.349403 0.201733
-0.000174 0.010099 -0.596193
0.000077 -0.003191 -0.532735
* p-type functions
11 1
1213.4440 274.66330 87.111880 32.753450 13.630200 6.0397180 2.7455230 1.2383500
0.9013199 0.5851599 0.2300177
-0.000248
-0.002054
-0.010890
-0.041194
-0.116998
-0.237310
-0.338871
-0.344138
0.036907
-0.167518
-0.018431
******************************************************************************
/Al.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ALUMINUM: Al *
* ============ *
* Reference state: *
* The atomic ground state, Al(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 13
* s-type functions
16 3
1462948.0 191526.20 37762.870 9845.7790 3071.1180 1070.8940 406.89400 165.95320
70.830320 31.078560 13.714470 5.1101110 2.2218860 0.9387697 0.1821758 0.0651496
0.000053 -0.000014 -0.000003
0.000199 -0.000052 -0.000012
0.000685 -0.000179 -0.000041
0.002188 -0.000574 -0.000133
0.007016 -0.001840 -0.000423
0.021838 -0.005819 -0.001354
0.061208 -0.016603 -0.003810
0.147709 -0.042794 -0.010064
0.288261 -0.093282 -0.021577
0.376351 -0.163646 -0.040113
0.224635 -0.135626 -0.032019
0.026922 0.208374 0.052398
-0.002184 0.578105 0.206690
0.001154 0.362357 0.231768
-0.000195 0.013112 -0.626260
0.000076 -0.003354 -0.531655
* p-type functions
11 2
1347.8230 313.20780 97.617320 35.127490 13.850100 5.7392250 2.4003200 0.9956150
0.3366785 0.1211917 0.0424882
0.000288 -0.000052
0.002301 -0.000414
0.012923 -0.002339
0.052903 -0.009632
0.157272 -0.029325
0.315716 -0.059575
0.403679 -0.080881
0.255122 -0.049664
0.032720 0.196393
-0.003220 0.553035
0.001228 0.399067
******************************************************************************
/Si.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SILICON: Si *
* =========== *
* Reference state: *
* The atomic ground state, Si(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 14
* s-type functions
16 3
1453205.0 183024.60 37505.200 9899.2510 3067.3790 1068.8040 406.15850 164.87680
70.465290 31.359840 14.240230 5.5168310 2.4571510 1.0999210 0.2572950 0.0915321
0.000067 -0.000018 -0.000005
0.000249 -0.000067 -0.000017
0.000818 -0.000219 -0.000056
0.002639 -0.000709 -0.000182
0.008516 -0.002292 -0.000584
0.026193 -0.007170 -0.001856
0.072965 -0.020439 -0.005198
0.172511 -0.052089 -0.013666
0.314818 -0.108641 -0.027866
0.359973 -0.172931 -0.048045
0.179255 -0.107310 -0.026774
0.018458 0.267965 0.074796
-0.001192 0.574815 0.258252
0.000787 0.308051 0.212354
-0.000143 0.011795 -0.648728
0.000046 -0.002236 -0.531227
* p-type functions
11 2
1761.4500 352.27440 103.83810 36.926340 14.694410 6.2293350 2.7058220 1.1769120
0.4186666 0.1604789 0.0592978
0.000283 -0.000061
0.002754 -0.000586
0.016038 -0.003469
0.064241 -0.013908
0.179280 -0.040321
0.331377 -0.074452
0.388728 -0.097629
0.217379 -0.032661
0.024614 0.271829
-0.002077 0.552658
0.000880 0.319287
******************************************************************************
/P.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PHOSPHORUS: P *
* ============= *
* Reference state: *
* The atomic ground state, P(4S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 15
* s-type functions
16 3
1460247.0 183574.60 37467.910 9873.3730 3062.3380 1067.6600 406.18090 164.96500
70.411130 31.296320 14.259500 5.5701620 2.4627800 1.1410240 0.3311820 0.1180056
0.000080 -0.000022 -0.000006
0.000298 -0.000082 -0.000022
0.000982 -0.000268 -0.000074
0.003160 -0.000868 -0.000239
0.010149 -0.002791 -0.000763
0.031008 -0.008699 -0.002413
0.085139 -0.024525 -0.006708
0.196305 -0.061676 -0.017363
0.339684 -0.124595 -0.034538
0.343643 -0.183200 -0.055142
0.135468 -0.065589 -0.016206
0.010075 0.372831 0.119991
-0.000212 0.573149 0.324215
0.000336 0.200533 0.133755
-0.000082 0.007064 -0.680554
0.000016 -0.000675 -0.511216
* p-type functions
11 2
2088.2410 449.94810 134.83760 47.843450 18.974450 7.9999640 3.4517080 1.4990910
0.5441633 0.2117793 0.0794103
0.000274 -0.000066
0.002360 -0.000558
0.013865 -0.003342
0.057287 -0.013780
0.167082 -0.041933
0.327529 -0.082262
0.400756 -0.112705
0.224604 -0.032745
0.025094 0.304704
-0.002002 0.551641
0.000715 0.286663
******************************************************************************
/S.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SULFUR: S *
* ========= *
* Reference state: *
* The atomic ground state, S(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 16
* s-type functions
16 3
1462490.0 183186.00 37362.930 9835.6230 3056.1810 1066.6020 405.70210 165.15130
70.536460 31.093080 13.786740 5.6284700 2.4316130 1.0160220 0.3887904 0.1418236
0.000095 -0.000026 -0.000008
0.000355 -0.000099 -0.000029
0.001167 -0.000325 -0.000094
0.003746 -0.001047 -0.000305
0.011944 -0.003351 -0.000972
0.036317 -0.010402 -0.003039
0.098235 -0.029083 -0.008456
0.219377 -0.071458 -0.021181
0.359791 -0.140674 -0.041833
0.324901 -0.189586 -0.060123
0.096267 -0.013252 -0.001770
0.003081 0.472735 0.178392
0.001193 0.559335 0.380591
-0.000357 0.101369 0.012638
0.000116 -0.001298 -0.717014
-0.000042 0.001043 -0.455310
* p-type functions
11 2
2028.2170 462.07420 147.52100 55.026120 22.478250 9.6724070 4.2437700 1.8672210
0.6857164 0.2621747 0.0950727
0.000364 0.000093
0.002782 0.000704
0.014534 0.003766
0.056575 0.014573
0.162316 0.043897
0.320472 0.086436
0.400396 0.122335
0.230164 0.029549
0.026826 -0.327071
-0.001649 -0.543918
0.000941 -0.279249
******************************************************************************
/Cl.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CHLORINE: Cl *
* ============ *
* Reference state: *
* The atomic ground state, Cl(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 17
* s-type functions
16 3
1468138.0 181614.20 37093.820 9830.1760 3053.5910 1065.6650 405.23290 165.11050
70.764460 30.964810 12.781670 5.6325000 2.4608260 0.8327700 0.3842600 0.1520748
0.000112 -0.000032 -0.000010
0.000421 -0.000119 -0.000036
0.001370 -0.000387 -0.000117
0.004373 -0.001241 -0.000376
0.013938 -0.003984 -0.001208
0.042052 -0.012258 -0.003717
0.112264 -0.034151 -0.010426
0.242243 -0.081549 -0.025050
0.372817 -0.155938 -0.049228
0.301882 -0.187558 -0.061238
0.066072 0.055617 0.018929
-0.002939 0.544075 0.241565
0.002365 0.496805 0.376312
-0.000964 0.055875 -0.197150
0.000497 -0.009458 -0.692566
-0.000136 0.002468 -0.328496
* p-type functions
11 2
2182.6550 467.49890 144.75210 53.805760 22.302900 9.7571330 4.3889950 1.9935790
0.7822929 0.3036050 0.1114444
0.000431 0.000117
0.003585 0.000963
0.019061 0.005217
0.070997 0.019501
0.189028 0.054379
0.343374 0.099441
0.381684 0.125926
0.183321 -0.005971
0.018351 -0.363899
0.000160 -0.522670
0.000680 -0.251979
******************************************************************************
/Ar.ANO-DK3.Tsuchiya.16s11p.3s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ARGON: Ar *
* ========= *
* Reference state: *
* The atomic ground state, Ar(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 18
* s-type functions
16 3
905946.54 135678.33 30875.153 8743.5747 2851.5182 1028.7890 400.62368 165.43793
71.440876 31.593420 12.909758 5.9392494 2.6826989 0.9434561 0.4251171 0.1717935
0.000179 -0.000051 -0.000016
0.000572 -0.000164 -0.000051
0.001786 -0.000513 -0.000160
0.005464 -0.001573 -0.000491
0.016748 -0.004871 -0.001528
0.048758 -0.014459 -0.004525
0.125630 -0.039233 -0.012410
0.262266 -0.091210 -0.028954
0.376958 -0.167943 -0.055303
0.270511 -0.175122 -0.059108
0.049643 0.108856 0.038473
-0.003511 0.563131 0.277299
0.002157 0.445570 0.358696
-0.000854 0.044666 -0.278329
0.000402 -0.005731 -0.680834
-0.000115 0.001796 -0.280651
* p-type functions
11 2
1868.8067 442.94722 143.19547 54.013866 22.378905 9.7396561 4.3610083 1.9585564
0.8255552 0.3296151 0.1242153
0.000646 0.000181
0.004635 0.001297
0.023310 0.006608
0.084816 0.024394
0.218550 0.065364
0.373972 0.115232
0.364362 0.122758
0.128413 -0.066023
0.006958 -0.403696
0.000811 -0.489775
-0.000146 -0.208580
******************************************************************************
/K.ANO-DK3.Tsuchiya.20s15p.4s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* POTASSIUM: K *
* ============ *
* Reference state: *
* The atomic ground state, K(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 19
* s-type functions
20 4
14612300. 1741461.0 336176.10 84319.950 25264.470 8625.9150 3220.9340 1285.7860
543.60000 240.31470 109.70850 51.441940 24.486550 10.391780 4.9151520 2.3731580
0.8729544 0.3752636 0.1671590 0.0276776
0.000027 -0.000008 -0.000003 -0.000000
0.000096 -0.000028 -0.000009 -0.000002
0.000287 -0.000083 -0.000027 -0.000005
0.000787 -0.000228 -0.000075 -0.000015
0.002080 -0.000604 -0.000199 -0.000038
0.005520 -0.001614 -0.000534 -0.000104
0.014921 -0.004385 -0.001442 -0.000275
0.039204 -0.011777 -0.003914 -0.000768
0.094538 -0.029378 -0.009695 -0.001832
0.197597 -0.067120 -0.022656 -0.004491
0.321585 -0.128342 -0.043314 -0.008080
0.324405 -0.182290 -0.065658 -0.013491
0.142293 -0.081280 -0.027830 -0.003931
0.013840 0.322252 0.132650 0.022615
-0.000578 0.577064 0.383029 0.088317
0.000463 0.250109 0.203063 0.027998
-0.000211 0.016890 -0.568106 -0.110032
0.000070 -0.001662 -0.593911 -0.283218
-0.000030 0.000865 -0.091076 -0.037283
0.000003 -0.000084 -0.001019 1.075919
* p-type functions
15 2
110820.40 14565.150 3330.8110 1019.0310 367.97120 147.80250 64.062590 29.418030
13.980790 6.7780980 3.3199720 1.5460510 0.7106787 0.3179293 0.1337293
0.000006 -0.000002
0.000042 -0.000013
0.000246 -0.000075
0.001302 -0.000399
0.005947 -0.001819
0.022620 -0.007009
0.070156 -0.022030
0.169829 -0.055244
0.302526 -0.100978
0.362500 -0.131348
0.224150 -0.048204
0.043728 0.229263
0.000195 0.459966
0.000692 0.379187
-0.000158 0.089673
******************************************************************************
/Ca.ANO-DK3.Tsuchiya.20s15p.4s2p.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CALCIUM: Ca *
* =========== *
* Reference state: *
* The atomic ground state, Ca(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 20
* s-type functions
20 4
15429060. 1717766.0 325290.80 83104.290 25219.110 8662.8000 3220.9670 1283.7380
543.45920 240.83900 109.96770 51.344530 24.284190 10.500930 4.9229230 2.3406070
0.9214525 0.3826710 0.0653329 0.0261845
0.000030 -0.000009 -0.000003 -0.000001
0.000115 -0.000034 -0.000012 -0.000003
0.000337 -0.000099 -0.000034 -0.000008
0.000901 -0.000264 -0.000091 -0.000022
0.002363 -0.000695 -0.000239 -0.000057
0.006275 -0.001857 -0.000642 -0.000154
0.017045 -0.005076 -0.001749 -0.000418
0.044369 -0.013534 -0.004703 -0.001126
0.105352 -0.033390 -0.011565 -0.002762
0.214812 -0.075074 -0.026522 -0.006368
0.335653 -0.140383 -0.049991 -0.011973
0.309844 -0.186568 -0.070704 -0.017147
0.112198 -0.043706 -0.015192 -0.003539
0.007660 0.400637 0.184549 0.045566
0.000349 0.569404 0.437429 0.116378
-0.000034 0.176124 0.107128 0.024839
-0.000042 0.007943 -0.709071 -0.229804
-0.000015 0.000469 -0.524151 -0.335194
0.000001 0.000072 -0.014673 0.671464
-0.000000 -0.000030 0.004613 0.491980
* p-type functions
15 2
51912.480 8887.8330 2423.3700 833.83440 329.65730 142.47560 65.465540 31.433170
15.494100 7.7651150 3.9249850 1.9243700 0.9138395 0.4202105 0.1757597
0.000015 -0.000005
0.000085 -0.000028
0.000436 -0.000142
0.001990 -0.000651
0.007867 -0.002580
0.026517 -0.008800
0.075258 -0.025409
0.171369 -0.059799
0.294458 -0.105979
0.349350 -0.135324
0.222363 -0.054979
0.049878 0.213327
0.001592 0.465783
0.000460 0.389836
-0.000115 0.085280
******************************************************************************
/Sc.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SCANDIUM: Sc *
* ============ *
* Reference state: *
* The atomic ground state, Sc(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 21
* s-type functions
20 4
12809350. 1543198.0 309741.60 82804.010 25477.230 8662.3970 3209.4240 1277.8540
544.18700 241.56850 110.06900 51.222490 23.850440 10.651950 4.9512770 2.2012840
0.9952089 0.4260318 0.0763491 0.0296666
0.000039 -0.000011 -0.000004 -0.000001
0.000137 -0.000041 -0.000014 -0.000003
0.000386 -0.000114 -0.000040 -0.000010
0.001002 -0.000297 -0.000105 -0.000025
0.002673 -0.000795 -0.000280 -0.000067
0.007168 -0.002145 -0.000757 -0.000180
0.019390 -0.005849 -0.002065 -0.000492
0.049888 -0.015435 -0.005467 -0.001300
0.115876 -0.037452 -0.013320 -0.003177
0.232538 -0.083518 -0.030081 -0.007158
0.346748 -0.152305 -0.056100 -0.013461
0.291467 -0.186331 -0.072006 -0.017216
0.086504 -0.000815 0.000097 -0.000234
0.002966 0.467157 0.238043 0.060112
0.001162 0.548791 0.457647 0.120310
-0.000486 0.118213 0.001382 -0.002195
0.000163 -0.000776 -0.727883 -0.247560
-0.000076 0.001953 -0.471830 -0.305926
0.000015 -0.000215 -0.013189 0.655052
-0.000006 0.000096 0.003909 0.510217
* p-type functions
15 2
52100.920 8878.3560 2420.2830 833.95720 329.71210 142.48480 65.473930 31.440280
15.489910 7.7698220 3.9262920 1.9039380 0.9066862 0.4223046 0.1753043
0.000018 -0.000006
0.000103 -0.000035
0.000528 -0.000177
0.002400 -0.000811
0.009429 -0.003191
0.031456 -0.010803
0.087684 -0.030682
0.193051 -0.070075
0.316398 -0.118818
0.342386 -0.138652
0.183904 -0.011779
0.031648 0.288373
0.000578 0.478826
0.000388 0.316722
-0.000069 0.052069
* d-type functions
9 1
125.98350 36.094410 13.193220 5.2908960 2.2767190 0.9978463 0.4322448 0.1810401
0.0705568
0.000780
0.006826
0.030820
0.096013
0.211296
0.318316
0.353538
0.262493
0.087246
******************************************************************************
/Ti.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TITANIUM: Ti *
* ============ *
* Reference state: *
* The atomic ground state, Ti(3F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 22
* s-type functions
20 4
16528400. 1855243.0 342340.70 83105.730 24246.960 8130.0170 3047.9930 1249.9940
546.15680 248.48620 116.29540 55.604170 26.720930 12.459630 6.0568740 2.9410320
1.1928670 0.4998581 0.0834067 0.0320016
0.000037 -0.000011 -0.000004 -0.000001
0.000141 -0.000042 -0.000015 -0.000003
0.000432 -0.000129 -0.000046 -0.000011
0.001205 -0.000361 -0.000129 -0.000030
0.003249 -0.000976 -0.000349 -0.000081
0.008646 -0.002614 -0.000938 -0.000219
0.022457 -0.006863 -0.002456 -0.000572
0.055119 -0.017292 -0.006239 -0.001455
0.123569 -0.040710 -0.014662 -0.003421
0.236740 -0.086919 -0.031997 -0.007476
0.337893 -0.152618 -0.056843 -0.013334
0.277738 -0.179818 -0.071767 -0.016898
0.085856 -0.007437 -0.000356 -0.000155
0.004166 0.419196 0.208599 0.051165
0.000993 0.545725 0.452319 0.116888
-0.000316 0.169151 0.075841 0.017415
0.000049 0.007701 -0.720954 -0.236265
-0.000043 0.000704 -0.509761 -0.308752
0.000007 0.000026 -0.015289 0.651287
-0.000003 -0.000008 0.004818 0.505732
* p-type functions
15 2
47945.460 8268.5230 2266.6380 782.83370 310.41640 134.54730 62.287110 30.404530
15.575050 8.4317700 4.6479770 2.4502470 1.2018010 0.5592001 0.2347965
0.000023 -0.000008
0.000136 -0.000047
0.000699 -0.000240
0.003164 -0.001091
0.012256 -0.004257
0.039965 -0.014054
0.105948 -0.038278
0.213984 -0.079863
0.306513 -0.119782
0.295665 -0.120952
0.174829 -0.024524
0.042694 0.227961
0.002354 0.463925
0.000419 0.374687
-0.000021 0.081083
* d-type functions
9 1
171.27790 47.911700 17.369540 6.9694200 3.0103480 1.3292270 0.5789586 0.2444155
0.0955911
0.000598
0.005692
0.027735
0.089536
0.205593
0.320601
0.357716
0.261500
0.086717
******************************************************************************
/V.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* VANADIUM: V *
* =========== *
* Reference state: *
* The atomic ground state, V(4F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 23
* s-type functions
20 4
16668050. 1856605.0 341192.60 82515.820 24055.780 8076.2020 3038.1510 1250.3670
546.60870 248.55880 116.41900 55.484730 26.329490 12.524240 6.0680070 2.8832020
1.2633840 0.5376609 0.0925067 0.0346811
0.000042 -0.000013 -0.000005 -0.000001
0.000159 -0.000048 -0.000017 -0.000004
0.000490 -0.000148 -0.000053 -0.000012
0.001369 -0.000414 -0.000150 -0.000034
0.003680 -0.001116 -0.000404 -0.000092
0.009739 -0.002973 -0.001078 -0.000246
0.025059 -0.007746 -0.002810 -0.000642
0.060931 -0.019356 -0.007054 -0.001607
0.135330 -0.045439 -0.016635 -0.003807
0.252597 -0.095253 -0.035428 -0.008082
0.343289 -0.162692 -0.062046 -0.014310
0.257825 -0.174681 -0.070375 -0.016104
0.065413 0.038112 0.017635 0.003734
0.001788 0.477178 0.259695 0.063525
0.000946 0.514497 0.454470 0.114434
-0.000329 0.118969 -0.020436 -0.007474
0.000059 0.003753 -0.734434 -0.243310
-0.000040 0.001042 -0.461411 -0.281602
0.000006 -0.000032 -0.012433 0.636482
-0.000003 0.000017 0.003681 0.519796
* p-type functions
15 2
47689.830 8218.3390 2263.7380 784.02370 310.13700 134.58010 62.327460 30.361920
15.547650 8.4769040 4.7216180 2.4319990 1.1963690 0.5624286 0.2362120
0.000028 -0.000010
0.000163 -0.000057
0.000827 -0.000289
0.003743 -0.001315
0.014432 -0.005104
0.046321 -0.016642
0.120668 -0.044562
0.235968 -0.090478
0.319382 -0.128259
0.276776 -0.114857
0.147452 0.014723
0.030512 0.284991
0.000784 0.466682
0.000579 0.318757
-0.000054 0.056600
* d-type functions
9 1
182.17040 52.710580 19.604460 8.0720930 3.5509370 1.5942780 0.7051272 0.3006525
0.1175785
0.000692
0.006157
0.028829
0.091018
0.206472
0.318295
0.352315
0.259731
0.089364
******************************************************************************
/Cr.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CHROMIUM: Cr *
* ============ *
* Reference state: *
* The atomic ground state, Cr(7S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 24
* s-type functions
20 4
16720450. 1856233.0 340116.40 82251.290 23952.950 8038.8140 3035.9990 1250.3650
546.81130 248.51830 116.46040 55.596390 25.628230 12.574520 6.1323280 2.7638940
1.2698890 0.5404670 0.0913304 0.0340527
0.000047 -0.000014 -0.000005 -0.000001
0.000180 -0.000055 -0.000020 -0.000004
0.000552 -0.000168 -0.000061 -0.000013
0.001539 -0.000469 -0.000170 -0.000036
0.004143 -0.001267 -0.000460 -0.000098
0.010890 -0.003353 -0.001218 -0.000260
0.027781 -0.008681 -0.003159 -0.000675
0.067224 -0.021615 -0.007886 -0.001682
0.147177 -0.050351 -0.018521 -0.003972
0.268330 -0.103946 -0.038759 -0.008274
0.344389 -0.171401 -0.066075 -0.014297
0.236183 -0.164245 -0.066394 -0.014178
0.050384 0.090317 0.040509 0.008371
-0.001055 0.516226 0.301392 0.069602
0.001520 0.474026 0.432985 0.102143
-0.000630 0.085295 -0.133641 -0.036080
0.000214 -0.000927 -0.732316 -0.238745
-0.000080 0.001602 -0.392547 -0.225988
0.000015 -0.000044 -0.010122 0.604881
-0.000006 0.000167 0.003309 0.536381
* p-type functions
15 2
45934.300 8199.4210 2271.0960 783.80960 309.84540 134.63880 62.371660 30.305360
15.543660 8.5085540 4.7615840 2.4401090 1.1984680 0.5627531 0.2364522
0.000034 -0.000012
0.000191 -0.000067
0.000973 -0.000342
0.004406 -0.001554
0.016837 -0.005982
0.053215 -0.019252
0.136260 -0.050755
0.257445 -0.099905
0.327136 -0.133247
0.257451 -0.103023
0.120487 0.054803
0.021326 0.325031
0.000561 0.451567
0.000545 0.279529
0.000009 0.048801
* d-type functions
9 1
236.90590 61.089050 21.340960 8.3996820 3.5756720 1.5447120 0.6504471 0.2603202
0.0960105
0.000535
0.005913
0.030807
0.101066
0.223345
0.325947
0.341961
0.260491
0.104624
******************************************************************************
/Mn.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* MANGANESE: Mn *
* ============= *
* Reference state: *
* The atomic ground state, Mn(6S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 25
* s-type functions
20 4
16703496. 1869011.5 339227.63 81300.736 23685.419 7984.1759 3026.3726 1252.0832
547.09397 248.25246 116.46300 55.811828 25.818830 12.574694 6.1616307 2.7822694
1.3119202 0.5889990 0.1097419 0.0396304
0.000053 -0.000016 -0.000006 -0.000001
0.000201 -0.000061 -0.000023 -0.000005
0.000624 -0.000191 -0.000070 -0.000015
0.001742 -0.000535 -0.000197 -0.000043
0.004648 -0.001433 -0.000528 -0.000115
0.012143 -0.003772 -0.001391 -0.000303
0.030661 -0.009671 -0.003577 -0.000782
0.073499 -0.023938 -0.008870 -0.001928
0.159745 -0.055570 -0.020806 -0.004566
0.283053 -0.112956 -0.042854 -0.009317
0.342571 -0.178153 -0.070309 -0.015620
0.212056 -0.151536 -0.062416 -0.013432
0.038372 0.143972 0.066561 0.014006
-0.000735 0.554367 0.351238 0.084520
0.001002 0.416134 0.398795 0.093975
-0.000440 0.061028 -0.234129 -0.060896
0.000143 -0.000474 -0.715012 -0.250014
-0.000058 0.001252 -0.339333 -0.215647
0.000010 -0.000098 -0.007841 0.615353
-0.000004 0.000041 0.002116 0.538374
* p-type functions
15 2
48651.154 8367.3813 2285.2910 786.35173 310.87259 134.69393 62.347613 30.315353
15.400319 8.2292547 4.6458324 2.5983347 0.2861196 0.6692845 1.3704745
0.000038 -0.000014
0.000222 -0.000080
0.001136 -0.000408
0.005105 -0.001842
0.019397 -0.007064
0.060999 -0.022632
0.151887 -0.058264
0.277931 -0.111037
0.342472 -0.145060
0.236986 -0.082735
0.083131 0.095700
0.015338 0.304047
0.000004 0.050714
0.000467 0.284872
0.000917 0.427739
* d-type functions
9 1
201.13773 59.697767 22.712206 9.5508116 4.2791942 1.9492770 0.8723660 0.3751142
0.1474217
0.000934
0.007749
0.034577
0.105241
0.224593
0.325955
0.340056
0.236399
0.076248
******************************************************************************
/Fe.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* IRON: Fe *
* ======== *
* Reference state: *
* The atomic ground state, Fe(5D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 26
* s-type functions
20 4
67207850. 7313546.0 1289856.0 297297.80 82030.030 25799.180 8956.7480 3359.5960
1341.9500 564.58810 248.37920 113.50840 53.094010 22.315200 10.716860 5.1957180
1.9301770 0.7799610 0.1151095 0.0416610
0.000021 -0.000006 -0.000002 -0.000000
0.000081 -0.000025 -0.000009 -0.000002
0.000249 -0.000077 -0.000029 -0.000006
0.000682 -0.000211 -0.000078 -0.000017
0.001771 -0.000547 -0.000203 -0.000044
0.004545 -0.001412 -0.000526 -0.000113
0.011842 -0.003699 -0.001371 -0.000295
0.031029 -0.009873 -0.003694 -0.000797
0.078177 -0.025609 -0.009526 -0.002049
0.174364 -0.061690 -0.023436 -0.005066
0.307275 -0.125528 -0.047782 -0.010310
0.348221 -0.193953 -0.078751 -0.017172
0.181259 -0.119263 -0.047846 -0.010372
0.021593 0.303379 0.147108 0.032727
-0.001898 0.596131 0.467094 0.111134
0.000840 0.261526 0.180435 0.041353
-0.000305 0.017323 -0.719231 -0.215573
0.000072 -0.000606 -0.539079 -0.285916
-0.000018 0.000293 -0.016101 0.620447
0.000008 -0.000127 0.005260 0.520473
* p-type functions
15 2
48583.310 8366.0940 2284.6350 785.75470 310.94600 134.69170 62.344850 30.292930
15.392230 8.2282760 4.6525990 2.5794920 1.3636890 0.6728342 0.2867754
0.000044 0.000016
0.000259 0.000094
0.001323 0.000481
0.005908 0.002160
0.022261 0.008217
0.069213 0.026095
0.168264 0.065672
0.296995 0.121241
0.342579 0.147531
0.212065 0.060155
0.064865 -0.136653
0.010549 -0.337116
0.000665 -0.411036
0.000409 -0.240774
0.000012 -0.036796
* d-type functions
9 1
273.06550 80.264000 30.241020 12.616500 5.6043950 2.5257040 1.1050130 0.4598499
0.1738600
0.000626
0.005504
0.026917
0.087754
0.203176
0.319086
0.353800
0.264409
0.097113
******************************************************************************
/Co.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* COBALT: Co *
* ========== *
* Reference state: *
* The atomic ground state, Co(4F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 27
* s-type functions
20 4
68378190. 7369246.0 1295428.0 298106.10 82220.140 25822.900 8963.1840 3362.1020
1342.2380 564.71420 248.26660 113.46470 53.267650 22.577000 10.727370 5.1267590
2.0454520 0.8335569 0.1259556 0.0448906
0.000023 -0.000007 -0.000003 -0.000001
0.000090 -0.000028 -0.000010 -0.000002
0.000277 -0.000086 -0.000032 -0.000007
0.000756 -0.000235 -0.000088 -0.000019
0.001960 -0.000610 -0.000228 -0.000048
0.005026 -0.001573 -0.000589 -0.000125
0.013039 -0.004104 -0.001533 -0.000325
0.034049 -0.010933 -0.004112 -0.000873
0.085123 -0.028197 -0.010584 -0.002246
0.187108 -0.067373 -0.025737 -0.005475
0.320297 -0.134594 -0.051911 -0.011061
0.340357 -0.198685 -0.081317 -0.017432
0.157447 -0.094324 -0.038637 -0.008356
0.015565 0.362716 0.187376 0.041663
-0.001070 0.595323 0.489729 0.114826
0.000486 0.205438 0.105107 0.022829
-0.000212 0.010582 -0.736527 -0.220691
0.000041 0.000524 -0.508485 -0.270407
-0.000010 0.000079 -0.014663 0.603222
0.000005 -0.000030 0.004642 0.537452
* p-type functions
15 2
48963.140 8345.6870 2279.9360 785.83140 310.81170 134.74590 62.332250 30.247970
15.390230 8.2376440 4.6587240 2.5684760 1.3572820 0.6762024 0.2884748
0.000051 0.000019
0.000302 0.000111
0.001528 0.000562
0.006793 0.002511
0.025408 0.009486
0.077877 0.029776
0.185326 0.073436
0.314550 0.130970
0.337409 0.146418
0.187231 0.033738
0.050180 -0.174633
0.007287 -0.362321
0.000608 -0.389549
0.000336 -0.201496
0.000020 -0.027279
* d-type functions
9 1
275.37830 80.658160 30.232990 12.611280 5.6161100 2.5253840 1.1052020 0.4614834
0.1755098
0.000765
0.006723
0.032326
0.102154
0.223574
0.328820
0.342010
0.242290
0.084320
******************************************************************************
/Ni.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NICKEL: Ni *
* ========== *
* Reference state: *
* The atomic ground state, Ni(3F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 28
* s-type functions
20 4
68573180. 7371292.0 1301782.0 298708.50 82337.350 25855.370 8964.7770 3364.1940
1342.5840 564.56870 248.27240 113.30310 53.056160 22.811340 10.677930 4.8803330
2.1078690 0.8698869 0.1367359 0.0478924
0.000026 -0.000008 -0.000003 -0.000001
0.000100 -0.000031 -0.000012 -0.000002
0.000305 -0.000095 -0.000036 -0.000008
0.000837 -0.000262 -0.000098 -0.000021
0.002161 -0.000676 -0.000254 -0.000053
0.005538 -0.001744 -0.000656 -0.000137
0.014324 -0.004541 -0.001708 -0.000357
0.037191 -0.012045 -0.004549 -0.000950
0.092401 -0.030955 -0.011718 -0.002453
0.199876 -0.073220 -0.028090 -0.005875
0.331683 -0.143480 -0.056072 -0.011807
0.331671 -0.202399 -0.083263 -0.017510
0.134698 -0.066123 -0.028062 -0.006181
0.010296 0.421373 0.231464 0.051435
-0.000176 0.588266 0.503105 0.115780
0.000081 0.153305 0.014666 0.001506
-0.000078 0.002989 -0.753304 -0.228738
0.000002 0.001605 -0.460687 -0.248510
-0.000002 -0.000121 -0.011914 0.592133
0.000001 0.000056 0.003543 0.549159
* p-type functions
15 2
51568.330 8804.8630 2375.4010 803.17640 311.53830 133.46270 61.712680 30.027180
15.147230 7.8246240 4.1428990 2.3196840 1.3814930 0.7314395 0.3131333
0.000056 0.000021
0.000326 0.000121
0.001675 0.000621
0.007661 0.002858
0.029281 0.011049
0.088933 0.034434
0.203273 0.081790
0.331457 0.140471
0.336725 0.145835
0.162682 -0.017303
0.028499 -0.266899
0.003177 -0.331543
0.000364 -0.310962
0.000360 -0.189909
0.000024 -0.026731
* d-type functions
9 1
283.45150 80.785470 30.181000 12.622230 5.6207420 2.5242870 1.1048470 0.4623634
0.1770130
0.000910
0.008209
0.038213
0.117232
0.242628
0.334885
0.329884
0.221812
0.072879
******************************************************************************
/Cu.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* COPPER: Cu *
* ========== *
* Reference state: *
* The atomic ground state, Cu(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 29
* s-type functions
20 4
67793730. 7402227.0 1308011.0 300535.80 82258.000 25879.870 8976.5310 3367.5650
1342.8960 564.18310 248.11230 113.00260 52.547730 23.161700 10.756720 4.6423960
2.0779930 0.8518835 0.1154754 0.0405298
0.000029 -0.000009 -0.000003 -0.000001
0.000110 -0.000034 -0.000013 -0.000002
0.000336 -0.000105 -0.000039 -0.000007
0.000922 -0.000290 -0.000109 -0.000019
0.002386 -0.000751 -0.000282 -0.000050
0.006063 -0.001922 -0.000722 -0.000128
0.015673 -0.005005 -0.001883 -0.000333
0.040494 -0.013220 -0.004986 -0.000882
0.099971 -0.033881 -0.012844 -0.002273
0.212799 -0.079273 -0.030389 -0.005383
0.341763 -0.152414 -0.059888 -0.010656
0.321171 -0.204053 -0.084049 -0.014990
0.113443 -0.035135 -0.015310 -0.002864
0.006044 0.468660 0.268715 0.050392
0.000559 0.570465 0.499481 0.097541
-0.000255 0.117513 -0.090118 -0.022721
0.000067 -0.002575 -0.763549 -0.195253
-0.000036 0.002223 -0.389584 -0.188251
0.000006 -0.000227 -0.008504 0.552308
-0.000003 0.000103 0.002569 0.563544
* p-type functions
15 2
51547.640 8852.1460 2388.7210 804.80520 310.98980 133.35420 61.725930 30.004980
15.137720 7.7766310 4.1183440 2.3086330 1.3821200 0.7367790 0.3149889
0.000064 0.000024
0.000370 0.000137
0.001901 0.000706
0.008729 0.003261
0.033180 0.012547
0.098768 0.038425
0.220394 0.089183
0.344977 0.147704
0.324048 0.136157
0.138824 -0.054625
0.019296 -0.295721
0.003264 -0.328341
-0.000068 -0.284581
0.000480 -0.170755
0.000037 -0.024918
* d-type functions
9 1
312.81730 88.135560 32.228440 13.186590 5.7295240 2.5019170 1.0550470 0.4156865
0.1478547
0.000863
0.008104
0.039467
0.123925
0.252773
0.335305
0.323765
0.229660
0.088346
******************************************************************************
/Zn.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ZINC: Zn *
* ======== *
* Reference state: *
* The atomic ground state, Zn(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 30
* s-type functions
20 4
70817880. 7572294.0 1323068.0 302505.70 82854.280 25950.900 8984.7100 3368.5880
1348.7580 567.24390 248.30630 111.90550 50.426170 23.428200 11.091260 4.8970560
2.2538020 0.9612680 0.1557770 0.0531356
0.000031 -0.000010 -0.000004 -0.000001
0.000120 -0.000038 -0.000014 -0.000003
0.000369 -0.000116 -0.000044 -0.000009
0.001009 -0.000319 -0.000121 -0.000024
0.002608 -0.000826 -0.000313 -0.000063
0.006642 -0.002117 -0.000803 -0.000163
0.017121 -0.005508 -0.002094 -0.000425
0.043872 -0.014427 -0.005493 -0.001111
0.106706 -0.036596 -0.014027 -0.002851
0.225044 -0.085077 -0.032953 -0.006669
0.353004 -0.162588 -0.064827 -0.013279
0.311777 -0.204786 -0.085580 -0.017362
0.092005 0.004342 0.002238 -0.000038
0.000566 0.500387 0.300936 0.066026
0.001955 0.531879 0.480596 0.106370
-0.000902 0.103959 -0.122463 -0.030165
0.000365 -0.001793 -0.743213 -0.230386
-0.000123 0.002020 -0.392969 -0.212504
0.000022 -0.000197 -0.009554 0.581441
-0.000009 0.000084 0.002738 0.557624
* p-type functions
15 2
57518.010 9362.7720 2418.0840 800.05350 310.05840 133.37250 61.701480 29.958730
15.108250 7.7517470 4.0851060 2.2820190 1.3707160 0.7476765 0.3187877
0.000067 0.000025
0.000406 0.000152
0.002184 0.000822
0.010002 0.003792
0.037186 0.014284
0.109060 0.043194
0.237750 0.098085
0.356378 0.156106
0.307795 0.124829
0.116331 -0.094304
0.013918 -0.327686
0.002429 -0.333660
0.000010 -0.256618
0.000363 -0.135592
0.000011 -0.016413
* d-type functions
9 1
299.80320 91.795170 35.637370 15.216270 6.8536920 3.0972170 1.3578490 0.5652394
0.2125105
0.001120
0.008726
0.038916
0.118025
0.242197
0.332577
0.326934
0.224502
0.077762
******************************************************************************
/Ga.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* GALLIUM: Ga *
* =========== *
* Reference state: *
* The atomic ground state, Ga(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 31
* s-type functions
20 4
70959040. 7603324.0 1319240.0 302670.50 83251.810 25933.120 8976.5470 3372.0960
1348.6200 567.55490 248.18870 111.67490 49.241650 23.275170 11.081480 4.8993520
2.3008210 1.0265820 0.2092229 0.0734858
0.000034 -0.000011 -0.000004 -0.000001
0.000132 -0.000042 -0.000016 -0.000004
0.000407 -0.000129 -0.000049 -0.000012
0.001100 -0.000349 -0.000134 -0.000031
0.002848 -0.000907 -0.000348 -0.000082
0.007289 -0.002337 -0.000895 -0.000210
0.018588 -0.006020 -0.002312 -0.000543
0.047497 -0.015740 -0.006052 -0.001416
0.114531 -0.039727 -0.015402 -0.003630
0.237483 -0.091287 -0.035742 -0.008365
0.360358 -0.171182 -0.069306 -0.016488
0.297084 -0.201090 -0.085188 -0.019936
0.076225 0.048482 0.023047 0.004679
-0.002466 0.541921 0.345639 0.089167
0.002610 0.484991 0.454142 0.115667
-0.001280 0.079812 -0.207150 -0.056744
0.000584 -0.001359 -0.730111 -0.283221
-0.000202 0.001634 -0.348119 -0.228213
0.000041 -0.000170 -0.008465 0.637049
-0.000016 0.000063 0.001902 0.533643
* p-type functions
15 3
49597.560 8521.6950 2303.8990 783.03950 305.54940 131.16530 60.060420 28.478480
13.712750 6.3599160 2.9038490 1.2702450 0.4810799 0.1528591 0.0485634
0.000087 0.000033 0.000005
0.000505 0.000193 0.000031
0.002575 0.000983 0.000161
0.011470 0.004425 0.000719
0.042384 0.016536 0.002725
0.123275 0.049893 0.008137
0.265993 0.111935 0.018654
0.385509 0.174335 0.028538
0.288515 0.091104 0.015179
0.070069 -0.254650 -0.052552
0.001905 -0.516341 -0.098341
0.001394 -0.345927 -0.091733
-0.000213 -0.047434 0.119458
0.000096 0.001486 0.544611
-0.000031 -0.000743 0.496075
* d-type functions
9 1
457.91230 128.54330 48.135830 20.161900 9.0373380 4.1220690 1.8356450 0.7793226
0.2999676
0.000629
0.005893
0.029759
0.098594
0.220994
0.329066
0.344409
0.240063
0.076847
******************************************************************************
/Ge.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* GERMANIUM: Ge *
* ============= *
* Reference state: *
* The atomic ground state, Ge(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 32
* s-type functions
20 4
67849860. 7452055.0 1336788.0 305032.60 82939.380 25960.830 8979.7630 3367.2560
1349.6470 567.90310 248.35020 111.41580 47.105710 23.205140 11.240890 4.7209460
2.2969380 1.0856240 0.2605657 0.0931936
0.000039 -0.000012 -0.000005 -0.000001
0.000144 -0.000046 -0.000018 -0.000005
0.000437 -0.000139 -0.000054 -0.000014
0.001210 -0.000386 -0.000150 -0.000039
0.003122 -0.001000 -0.000387 -0.000100
0.007898 -0.002544 -0.000985 -0.000254
0.020245 -0.006607 -0.002566 -0.000664
0.051287 -0.017105 -0.006644 -0.001709
0.122291 -0.042968 -0.016861 -0.004375
0.249825 -0.097430 -0.038578 -0.009926
0.365456 -0.179714 -0.073933 -0.019393
0.282632 -0.193454 -0.083044 -0.021321
0.062465 0.100531 0.049247 0.011831
-0.005862 0.557411 0.378663 0.109127
0.003408 0.445534 0.416929 0.115716
-0.001675 0.066181 -0.304673 -0.092426
0.000906 -0.005751 -0.699318 -0.331573
-0.000332 0.002676 -0.292047 -0.211494
0.000071 -0.000419 -0.008145 0.677137
-0.000025 0.000140 0.001525 0.517456
* p-type functions
15 3
49291.810 8590.0400 2320.1620 782.29940 304.99730 131.20960 60.064460 28.512470
13.781060 6.3840140 2.9060420 1.2712070 0.4222926 0.1603330 0.0580165
0.000099 0.000038 0.000008
0.000562 0.000218 0.000043
0.002892 0.001121 0.000220
0.012942 0.005074 0.001003
0.047129 0.018712 0.003688
0.134592 0.055546 0.011055
0.282952 0.121638 0.024148
0.387963 0.179224 0.036330
0.264833 0.067082 0.010996
0.057007 -0.298269 -0.070226
0.001236 -0.526997 -0.134401
0.001118 -0.302741 -0.078287
-0.000199 -0.028014 0.244152
0.000104 0.003350 0.569912
-0.000035 -0.001098 0.342437
* d-type functions
9 1
449.65610 132.21530 50.118460 21.242420 9.6266770 4.4519600 2.0279210 0.8902129
0.3534826
0.000763
0.006658
0.032762
0.105786
0.230729
0.334110
0.338828
0.219625
0.060130
******************************************************************************
/As.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ARSENIC: As *
* =========== *
* Reference state: *
* The atomic ground state, As(4S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 33
* s-type functions
20 4
72421890. 7704075.0 1336573.0 303943.50 83289.250 25994.450 8979.5770 3366.7950
1346.4700 567.74580 249.23080 111.99520 46.328140 22.611220 10.910110 4.5498340
2.1494630 1.0337510 0.3089246 0.1120671
0.000041 -0.000013 -0.000005 -0.000001
0.000158 -0.000050 -0.000020 -0.000005
0.000484 -0.000155 -0.000061 -0.000017
0.001317 -0.000423 -0.000165 -0.000046
0.003382 -0.001089 -0.000426 -0.000118
0.008603 -0.002786 -0.001090 -0.000301
0.021894 -0.007192 -0.002824 -0.000783
0.055365 -0.018602 -0.007303 -0.002016
0.130840 -0.046513 -0.018469 -0.005142
0.260713 -0.103389 -0.041423 -0.011442
0.367343 -0.186192 -0.077782 -0.021902
0.266525 -0.184403 -0.080266 -0.022140
0.051572 0.158368 0.081034 0.021982
-0.006212 0.592493 0.431188 0.134282
0.003264 0.381797 0.357770 0.106137
-0.001635 0.043059 -0.452904 -0.156059
0.000933 -0.003062 -0.679584 -0.400902
-0.000392 0.001674 -0.181129 -0.132850
0.000100 -0.000332 -0.004762 0.717059
-0.000031 0.000088 0.000529 0.494918
* p-type functions
15 3
49515.580 8463.7830 2290.8560 779.65970 305.45690 130.97990 59.698960 28.408790
13.883000 6.6102210 3.0821260 1.3919830 0.4825470 0.1922826 0.0728496
0.000112 0.000044 0.000010
0.000649 0.000255 0.000057
0.003288 0.001295 0.000287
0.014399 0.005732 0.001281
0.052042 0.021046 0.004679
0.147782 0.062109 0.013980
0.301265 0.132625 0.029712
0.385579 0.180758 0.041602
0.237767 0.042850 0.005738
0.047590 -0.315945 -0.083824
0.001684 -0.517071 -0.154898
0.000793 -0.285849 -0.077908
-0.000108 -0.026249 0.292451
0.000057 0.003225 0.566863
-0.000019 -0.000905 0.296308
* d-type functions
9 1
718.96480 207.98400 79.590850 34.514110 15.730540 7.2805600 3.3000700 1.4173160
0.5447273
0.000360
0.003267
0.017152
0.061065
0.163790
0.299309
0.373458
0.297916
0.098711
******************************************************************************
/Se.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SELENIUM: Se *
* ============ *
* Reference state: *
* The atomic ground state, Se(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 34
* s-type functions
20 4
70126910. 7615059.0 1339994.0 304719.30 83264.650 26000.940 8988.2070 3365.3010
1345.1580 567.64000 249.58650 112.48470 45.767340 22.295360 10.805420 4.4801370
2.0468810 0.8672129 0.3434186 0.1278810
0.000046 -0.000015 -0.000006 0.000002
0.000172 -0.000055 -0.000022 0.000006
0.000525 -0.000169 -0.000067 0.000020
0.001435 -0.000463 -0.000183 0.000054
0.003679 -0.001191 -0.000471 0.000138
0.009309 -0.003030 -0.001198 0.000351
0.023636 -0.007817 -0.003101 0.000912
0.059587 -0.020162 -0.008000 0.002345
0.139262 -0.050109 -0.020122 0.005936
0.272045 -0.109648 -0.044472 0.013055
0.368175 -0.192713 -0.081696 0.024365
0.248753 -0.171682 -0.075831 0.022316
0.042362 0.215993 0.115489 -0.034458
-0.006018 0.604529 0.468033 -0.154934
0.002955 0.328437 0.294945 -0.093613
-0.001415 0.030814 -0.568052 0.223036
0.000751 -0.001836 -0.660180 0.466058
-0.000351 0.001145 -0.090805 0.020549
0.000138 -0.000411 0.002003 -0.760386
-0.000035 0.000088 -0.000779 -0.441957
* p-type functions
15 3
48566.150 8431.6000 2294.6350 783.77970 305.86350 130.60430 59.465130 28.363770
13.896050 6.6186080 3.1194380 1.4491170 0.5395910 0.2145971 0.0807000
0.000128 -0.000051 0.000012
0.000729 -0.000291 0.000070
0.003650 -0.001460 0.000351
0.015902 -0.006428 0.001559
0.057613 -0.023697 0.005719
0.161205 -0.069031 0.016884
0.317366 -0.142741 0.034741
0.382068 -0.181584 0.045514
0.214280 -0.012919 -0.002609
0.037836 0.353992 -0.102565
0.001233 0.507514 -0.173242
0.000647 0.245071 -0.058337
-0.000099 0.020621 0.341677
0.000039 -0.001305 0.552624
-0.000016 0.000632 0.267136
* d-type functions
9 1
658.51230 201.80170 80.065640 34.777660 15.742740 7.2754480 3.3192220 1.4637820
0.5819515
0.000499
0.003948
0.019577
0.070518
0.184294
0.319268
0.371176
0.262486
0.073244
******************************************************************************
/Br.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BROMINE: Br *
* =========== *
* Reference state: *
* The atomic ground state, Br(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 35
* s-type functions
20 4
72009610. 7685982.0 1334824.0 303714.20 83266.680 26029.000 8996.8490 3366.5500
1342.8090 566.36340 249.83410 113.12160 45.638330 21.857130 10.444100 4.5552250
2.0469360 0.6775547 0.3335378 0.1340278
0.000049 -0.000016 -0.000006 -0.000002
0.000188 -0.000061 -0.000024 -0.000007
0.000575 -0.000186 -0.000074 -0.000023
0.001559 -0.000505 -0.000201 -0.000062
0.003982 -0.001296 -0.000517 -0.000159
0.010056 -0.003291 -0.001314 -0.000404
0.025445 -0.008469 -0.003392 -0.001044
0.063920 -0.021787 -0.008743 -0.002689
0.148348 -0.054008 -0.021902 -0.006755
0.283169 -0.116142 -0.047754 -0.014736
0.366573 -0.197973 -0.084936 -0.026439
0.230816 -0.157460 -0.071017 -0.022186
0.034509 0.273930 0.154322 0.049834
-0.005077 0.619806 0.505289 0.174514
0.002497 0.268768 0.226530 0.078262
-0.001209 0.018046 -0.646449 -0.285651
0.000526 0.000854 -0.625202 -0.489127
-0.000263 -0.000009 -0.054831 0.177683
0.000158 -0.000021 0.010905 0.732183
-0.000037 -0.000011 -0.002239 0.331811
* p-type functions
15 3
50578.350 8510.1240 2298.6400 783.19730 305.53480 130.64040 59.330130 28.140710
13.662560 6.5349470 3.1114500 1.4723140 0.5914264 0.2370263 0.0900224
0.000140 -0.000056 0.000015
0.000815 -0.000330 0.000085
0.004068 -0.001651 0.000426
0.017687 -0.007253 0.001882
0.063266 -0.026463 0.006849
0.173905 -0.075776 0.019841
0.334468 -0.153750 0.040213
0.380551 -0.181559 0.048564
0.188675 0.025374 -0.014412
0.026987 0.395289 -0.124808
0.001549 0.492254 -0.187538
0.000191 0.199669 -0.028665
0.000033 0.014574 0.383399
-0.000030 0.000408 0.538765
0.000001 0.000407 0.234951
* d-type functions
9 1
691.76450 203.06310 77.678530 33.603410 15.641360 7.4681440 3.5128360 1.5923600
0.6464088
0.000552
0.004820
0.024720
0.083130
0.196746
0.320522
0.361389
0.242794
0.061779
******************************************************************************
/Kr.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* KRYPTON: Kr *
* =========== *
* Reference state: *
* The atomic ground state, Kr(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 36
* s-type functions
20 4
11707591. 1753066.0 398944.61 112999.20 36864.908 13308.700 5190.8150 2153.0297
939.03602 427.14550 201.38050 97.253536 43.055680 21.209810 10.445680 4.5907630
2.1202840 0.7081770 0.3503780 0.1451890
0.000185 -0.000060 -0.000024 -0.000008
0.000516 -0.000167 -0.000067 -0.000022
0.001345 -0.000438 -0.000176 -0.000056
0.003227 -0.001053 -0.000424 -0.000135
0.007612 -0.002502 -0.001009 -0.000322
0.017922 -0.005942 -0.002397 -0.000766
0.042214 -0.014334 -0.005811 -0.001855
0.095966 -0.033762 -0.013721 -0.004394
0.195012 -0.074997 -0.030944 -0.009897
0.313461 -0.140730 -0.059083 -0.019048
0.322016 -0.198109 -0.087751 -0.028286
0.151462 -0.085177 -0.038483 -0.012885
0.016527 0.358769 0.212695 0.073226
-0.001277 0.579419 0.510008 0.182482
0.000603 0.223072 0.144292 0.055178
-0.000315 0.014087 -0.691324 -0.340202
0.000112 0.000704 -0.566954 -0.477546
-0.000055 -0.000074 -0.044353 0.287946
0.000034 -0.000001 0.008759 0.700899
-0.000008 -0.000018 -0.001984 0.281225
* p-type functions
15 3
20288.003 4804.4380 1560.0440 596.01679 252.21070 114.53100 54.473227 26.767730
13.294320 6.4650530 3.1176790 1.4886490 0.6356050 0.2612440 0.1016080
0.000376 -0.000154 0.000042
0.001631 -0.000669 0.000182
0.007135 -0.002946 0.000799
0.026610 -0.011117 0.003032
0.083192 -0.035653 0.009712
0.201283 -0.089944 0.024784
0.345408 -0.163466 0.045072
0.350678 -0.164550 0.046008
0.154834 0.071536 -0.030001
0.019449 0.427266 -0.144740
0.001373 0.472442 -0.196472
0.000049 0.160305 0.009958
0.000061 0.009350 0.414472
-0.000030 0.000463 0.516796
0.000008 -0.000027 0.210599
* d-type functions
9 1
665.48530 200.21573 77.557880 33.683689 15.627280 7.4430590 3.5330890 1.6359300
0.6782259
0.000691
0.005728
0.028354
0.094114
0.217309
0.335999
0.351105
0.209729
0.046329
******************************************************************************
/Rb.ANO-DK3.Tsuchiya.23s19p12d.5s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RUBIDIUM: Rb *
* ============ *
* Reference state: *
* The atomic ground state, Rb(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 37
* s-type functions
23 5
964194500 94152760. 16096160. 4077359.0 1202904.0 363216.20 116265.10 39689.800
14386.300 5522.7670 2237.4380 954.28940 426.00190 197.40500 93.442640 42.379330
20.273620 9.3055640 4.5116560 2.1245760 0.6137300 0.2479641 0.0252073
0.000009 -0.000003 -0.000001 0.000000 0.000000
0.000037 -0.000012 -0.000005 0.000002 0.000000
0.000103 -0.000034 -0.000014 0.000005 0.000001
0.000231 -0.000075 -0.000031 0.000010 0.000002
0.000557 -0.000181 -0.000074 0.000025 0.000005
0.001356 -0.000443 -0.000180 0.000061 0.000013
0.003190 -0.001045 -0.000425 0.000144 0.000030
0.007539 -0.002488 -0.001013 0.000342 0.000072
0.018038 -0.006010 -0.002450 0.000831 0.000176
0.043453 -0.014816 -0.006055 0.002043 0.000429
0.100925 -0.035773 -0.014706 0.005004 0.001059
0.207048 -0.080395 -0.033435 0.011282 0.002369
0.328406 -0.151187 -0.064501 0.022183 0.004709
0.319399 -0.203178 -0.090836 0.030682 0.006410
0.128005 -0.054413 -0.025538 0.010104 0.002289
0.008812 0.426221 0.268912 -0.100952 -0.021814
0.000589 0.581037 0.535433 -0.200493 -0.042107
-0.000381 0.158308 0.021435 -0.020220 -0.006139
0.000167 -0.000875 -0.742442 0.437631 0.101343
-0.000088 0.003073 -0.488573 0.429543 0.097566
0.000026 -0.000668 -0.024760 -0.719247 -0.199605
-0.000009 0.000199 0.003696 -0.565953 -0.298421
0.000001 -0.000023 -0.000361 -0.007343 1.090818
* p-type functions
19 3
1557132.0 205509.60 45124.010 13056.110 4518.9830 1764.0670 753.17060 343.06240
164.32690 81.786960 42.025020 21.976940 11.388510 5.9798220 3.1947780 1.6744850
0.7411026 0.3225900 0.1319152
0.000008 -0.000003 0.000001
0.000034 -0.000014 0.000004
0.000124 -0.000051 0.000015
0.000447 -0.000185 0.000055
0.001607 -0.000669 0.000199
0.005656 -0.002361 0.000706
0.018637 -0.007871 0.002348
0.054784 -0.023532 0.007068
0.135549 -0.060366 0.018141
0.259124 -0.120458 0.036644
0.346948 -0.171334 0.052201
0.269791 -0.099815 0.028992
0.089566 0.171796 -0.069230
0.008073 0.421172 -0.160183
0.001635 0.394165 -0.191528
-0.000168 0.152502 0.020130
0.000114 0.013096 0.430155
-0.000049 -0.000235 0.525817
0.000013 0.000119 0.174309
* d-type functions
12 1
1406.8430 405.20410 153.42070 66.641910 31.222630 15.429480 7.8202200 4.0047120
2.0561940 1.0359800 0.5351549 0.3354855
0.000186
0.001670
0.009581
0.037664
0.107468
0.219662
0.313899
0.317426
0.201625
0.064906
0.007036
0.001644
******************************************************************************
/Sr.ANO-DK3.Tsuchiya.23s19p12d.5s3p1d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* STRONTIUM: Sr *
* ============= *
* Reference state: *
* The atomic ground state, Sr(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 38
* s-type functions
23 5
135692600 141892800 22561580. 4799192.0 1219783.0 353526.80 113622.00 39972.540
15034.940 5926.6800 2407.0210 1006.7110 433.08840 190.28210 83.268830 37.216830
16.956880 6.0329330 2.7319180 0.7281678 0.3242768 0.0555148 0.0232002
0.000007 -0.000002 -0.000001 -0.000000 0.000000
0.000030 -0.000010 -0.000004 -0.000001 0.000000
0.000095 -0.000031 -0.000013 -0.000005 0.000001
0.000256 -0.000084 -0.000034 -0.000012 0.000003
0.000639 -0.000209 -0.000086 -0.000031 0.000008
0.001511 -0.000496 -0.000203 -0.000072 0.000019
0.003447 -0.001135 -0.000466 -0.000166 0.000043
0.007778 -0.002582 -0.001057 -0.000376 0.000098
0.017911 -0.005990 -0.002474 -0.000880 0.000228
0.042545 -0.014593 -0.005984 -0.002132 0.000554
0.100818 -0.035819 -0.014959 -0.005327 0.001378
0.214740 -0.083974 -0.034952 -0.012493 0.003250
0.352320 -0.164674 -0.071875 -0.025751 0.006656
0.327975 -0.218126 -0.096994 -0.035201 0.009211
0.097328 0.020866 0.006797 0.002814 -0.000900
-0.000363 0.571490 0.414430 0.160989 -0.041837
0.001727 0.500281 0.466045 0.195866 -0.052595
-0.000782 0.057751 -0.575663 -0.316590 0.088799
0.000349 -0.008339 -0.705380 -0.610954 0.176203
-0.000133 0.002604 -0.051531 0.650072 -0.232588
0.000071 -0.001348 0.012820 0.629646 -0.404688
-0.000019 0.000359 -0.002942 0.022657 0.681219
0.000009 -0.000173 0.001385 -0.007656 0.494559
* p-type functions
19 3
1354707.0 200274.80 45452.310 13185.880 4532.6570 1769.6120 753.34270 343.27860
164.56650 81.886080 41.990790 21.998290 11.534090 5.9852400 3.1154600 1.5911500
0.7655080 0.3526135 0.1471390
0.000009 -0.000004 0.000001
0.000037 -0.000016 0.000005
0.000136 -0.000057 0.000018
0.000493 -0.000207 0.000066
0.001773 -0.000746 0.000239
0.006229 -0.002635 0.000846
0.020482 -0.008758 0.002816
0.059543 -0.025964 0.008373
0.145103 -0.065588 0.021261
0.272106 -0.128893 0.042097
0.350140 -0.175037 0.057737
0.250934 -0.082520 0.023900
0.076714 0.202348 -0.085441
0.007094 0.456954 -0.196815
0.000920 0.378113 -0.195126
-0.000035 0.105871 0.088855
0.000043 0.006184 0.476781
-0.000022 0.000513 0.486681
0.000006 -0.000125 0.120328
* d-type functions
12 1
1460.3780 408.20880 153.61230 66.613940 31.205520 15.425240 7.8089830 4.0017030
2.0494720 1.0104080 0.4266102 0.3612143
0.000208
0.001941
0.011062
0.042888
0.119940
0.237060
0.326223
0.310267
0.176732
0.047007
0.003185
-0.000080
******************************************************************************
/Y.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* YTTRIUM: Y *
* ========== *
* Reference state: *
* The atomic ground state, Y(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 39
* s-type functions
23 5
131963400 138897700 22983740. 4891679.0 1226286.0 352428.10 113277.20 39821.710
15100.880 5981.6070 2422.1700 1008.5020 433.41100 190.35410 81.634850 37.844500
17.520390 6.4452590 2.9570450 0.8332230 0.3748275 0.0681042 0.0278016
0.000008 -0.000003 -0.000001 -0.000000 0.000000
0.000032 -0.000010 -0.000004 -0.000002 0.000000
0.000100 -0.000033 -0.000014 -0.000005 0.000001
0.000275 -0.000091 -0.000037 -0.000014 0.000004
0.000696 -0.000229 -0.000095 -0.000035 0.000009
0.001637 -0.000540 -0.000223 -0.000082 0.000022
0.003727 -0.001233 -0.000511 -0.000188 0.000051
0.008354 -0.002785 -0.001150 -0.000424 0.000114
0.018923 -0.006370 -0.002652 -0.000976 0.000262
0.044957 -0.015494 -0.006414 -0.002366 0.000637
0.106698 -0.038295 -0.016120 -0.005940 0.001593
0.224977 -0.088915 -0.037412 -0.013854 0.003732
0.358243 -0.171740 -0.075713 -0.028069 0.007525
0.317358 -0.214059 -0.096621 -0.036415 0.009865
0.084587 0.053145 0.024721 0.010066 -0.002880
-0.003175 0.581195 0.434451 0.175314 -0.047360
0.002409 0.471977 0.445408 0.196260 -0.054688
-0.001064 0.053837 -0.584531 -0.339127 0.098761
0.000488 -0.007260 -0.701246 -0.636758 0.193272
-0.000189 0.002289 -0.053425 0.659080 -0.255339
0.000097 -0.001176 0.012385 0.640950 -0.413748
-0.000027 0.000305 -0.002790 0.024277 0.654548
0.000012 -0.000141 0.001256 -0.007519 0.530347
* p-type functions
19 3
1299060.0 203143.60 45573.760 13150.260 4547.0330 1768.6180 753.40070 343.32350
164.60610 81.856200 41.993430 22.021000 11.512510 5.9864180 3.1247030 1.5857970
0.7673454 0.3581026 0.1480713
0.000011 -0.000005 0.000002
0.000040 -0.000017 0.000006
0.000152 -0.000065 0.000022
0.000544 -0.000231 0.000078
0.001952 -0.000831 0.000280
0.006871 -0.002941 0.000989
0.022398 -0.009697 0.003268
0.064647 -0.028578 0.009656
0.155228 -0.071234 0.024223
0.284564 -0.137101 0.046962
0.349997 -0.177082 0.061324
0.234249 -0.062227 0.016640
0.065099 0.237983 -0.104945
0.004979 0.472729 -0.220733
0.000909 0.347794 -0.186663
-0.000135 0.081227 0.162713
0.000069 0.003266 0.527320
-0.000033 0.000528 0.421822
0.000008 -0.000125 0.078187
* d-type functions
12 2
1543.7870 435.94020 164.69150 71.474800 33.083220 15.905370 7.6937620 3.6991070
1.7065470 0.6463821 0.2325592 0.0763050
0.000214 -0.000044
0.001961 -0.000420
0.011073 -0.002307
0.043520 -0.009367
0.126770 -0.026820
0.261320 -0.057007
0.364117 -0.072239
0.319082 -0.059296
0.131082 0.095479
0.012272 0.364892
-0.000680 0.496603
0.000246 0.306601
******************************************************************************
/Zr.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ZIRCONIUM: Zr *
* ============= *
* Reference state: *
* The atomic ground state, Zr(3F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 40
* s-type functions
23 5
134094800 139863700 24062260. 5167485.0 1247794.0 345955.00 110695.80 39814.830
15286.390 6035.2230 2433.9590 1010.5550 433.16720 190.46440 80.050680 38.418340
18.113770 6.8791370 3.1906480 0.9345075 0.4191502 0.0763073 0.0302203
0.000009 -0.000003 -0.000001 -0.000000 0.000000
0.000034 -0.000011 -0.000005 -0.000002 0.000000
0.000103 -0.000034 -0.000014 -0.000005 0.000001
0.000290 -0.000096 -0.000040 -0.000015 0.000004
0.000766 -0.000253 -0.000106 -0.000040 0.000011
0.001825 -0.000604 -0.000252 -0.000095 0.000026
0.004029 -0.001340 -0.000559 -0.000211 0.000057
0.008760 -0.002932 -0.001221 -0.000462 0.000125
0.019960 -0.006763 -0.002837 -0.001072 0.000288
0.047738 -0.016530 -0.006904 -0.002617 0.000706
0.112555 -0.040813 -0.017309 -0.006548 0.001761
0.235273 -0.093971 -0.039957 -0.015213 0.004109
0.363720 -0.178983 -0.079655 -0.030319 0.008157
0.304531 -0.207209 -0.094915 -0.036888 0.010020
0.073868 0.087798 0.045269 0.018903 -0.005291
-0.005682 0.584307 0.450072 0.187038 -0.050768
0.003106 0.445069 0.424590 0.195042 -0.054641
-0.001359 0.050597 -0.591675 -0.359898 0.105461
0.000628 -0.006321 -0.698995 -0.656219 0.201655
-0.000238 0.001958 -0.054166 0.677956 -0.271288
0.000119 -0.000986 0.011549 0.640938 -0.405151
-0.000031 0.000244 -0.002524 0.023481 0.658111
0.000014 -0.000111 0.001107 -0.006993 0.527484
* p-type functions
19 3
1387392.0 205339.90 46117.600 13285.410 4562.9230 1776.9700 756.21980 343.52750
164.45350 81.916590 42.050510 21.953340 11.350420 5.8758880 3.0823000 1.5989270
0.7989074 0.3832636 0.1604586
0.000011 -0.000005 0.000002
0.000045 -0.000019 0.000007
0.000166 -0.000071 0.000025
0.000598 -0.000257 0.000089
0.002143 -0.000922 0.000321
0.007481 -0.003238 0.001127
0.024395 -0.010685 0.003732
0.070225 -0.031453 0.011005
0.165595 -0.077097 0.027194
0.295162 -0.144541 0.051301
0.349543 -0.178325 0.064095
0.218719 -0.038857 0.006931
0.053531 0.283275 -0.129172
0.003123 0.486555 -0.245530
0.000836 0.301403 -0.157104
-0.000204 0.058958 0.224326
0.000084 0.002878 0.528301
-0.000040 0.000272 0.380332
0.000008 -0.000047 0.066243
* d-type functions
12 2
1447.2630 427.89390 164.86610 71.796700 33.226150 15.940230 7.6873630 3.6833530
1.6994100 0.6934432 0.2666375 0.0935927
0.000272 -0.000065
0.002275 -0.000551
0.012498 -0.003005
0.048557 -0.011852
0.139421 -0.034104
0.278883 -0.068632
0.374070 -0.086042
0.300464 -0.051340
0.102226 0.136383
0.007321 0.400568
0.000144 0.470572
0.000025 0.237956
******************************************************************************
/Nb.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NIOBIUM: Nb *
* =========== *
* Reference state: *
* The atomic ground state, Nb(6D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 41
* s-type functions
23 5
120488900 133095700 22693030. 4844032.0 1231780.0 357545.60 116039.00 40530.320
15164.950 6023.3870 2480.7450 1053.7180 461.35570 206.09060 89.853290 42.087470
19.679130 7.3422450 3.4436180 1.0401380 0.4595915 0.0919346 0.0367572
0.000010 -0.000003 -0.000001 -0.000000 0.000000
0.000038 -0.000013 -0.000005 -0.000002 0.000000
0.000118 -0.000039 -0.000016 -0.000006 0.000002
0.000322 -0.000107 -0.000045 -0.000017 0.000005
0.000799 -0.000265 -0.000111 -0.000043 0.000011
0.001859 -0.000618 -0.000259 -0.000100 0.000027
0.004203 -0.001403 -0.000590 -0.000227 0.000060
0.009586 -0.003226 -0.001354 -0.000521 0.000139
0.021687 -0.007381 -0.003120 -0.001200 0.000319
0.049863 -0.017406 -0.007321 -0.002826 0.000754
0.113727 -0.041464 -0.017742 -0.006827 0.001813
0.230873 -0.093039 -0.039811 -0.015439 0.004124
0.354249 -0.173661 -0.077994 -0.030192 0.008013
0.304453 -0.207931 -0.095464 -0.037816 0.010173
0.080304 0.063736 0.031425 0.013689 -0.003884
-0.002731 0.577370 0.442693 0.186983 -0.050038
0.002203 0.468142 0.448215 0.210127 -0.058382
-0.001005 0.055604 -0.587434 -0.370100 0.108181
0.000476 -0.008053 -0.701943 -0.671373 0.203361
-0.000183 0.002487 -0.055209 0.683969 -0.269189
0.000092 -0.001232 0.011007 0.647281 -0.408798
-0.000026 0.000329 -0.002628 0.026817 0.532639
0.000011 -0.000149 0.001145 -0.011105 0.652544
* p-type functions
19 3
1401055.0 206859.50 46261.660 13279.500 4563.0500 1778.8680 756.47780 343.51450
164.44320 81.906870 42.071980 21.935600 11.307980 5.8706910 3.0900680 1.5989740
0.8000894 0.3837220 0.1616300
0.000013 -0.000005 0.000002
0.000049 -0.000021 0.000008
0.000183 -0.000079 0.000028
0.000660 -0.000286 0.000102
0.002351 -0.001022 0.000363
0.008178 -0.003576 0.001270
0.026583 -0.011773 0.004196
0.075821 -0.034387 0.012282
0.176112 -0.083125 0.029947
0.305931 -0.152190 0.055202
0.346435 -0.177401 0.065030
0.202129 -0.014022 -0.003864
0.044089 0.319587 -0.149605
0.002305 0.488806 -0.260699
0.000604 0.266251 -0.122820
-0.000143 0.043750 0.290739
0.000039 0.001930 0.527947
-0.000027 0.000293 0.328901
0.000003 0.000008 0.053490
* d-type functions
12 2
4107.5270 634.23290 200.07400 78.968190 34.695890 16.146580 7.5898300 3.5362290
1.5431620 0.6318598 0.2396888 0.0834149
0.000075 -0.000018
0.001511 -0.000364
0.011334 -0.002754
0.050790 -0.012362
0.152268 -0.037721
0.303533 -0.074127
0.392909 -0.091737
0.279169 -0.026141
0.068568 0.199684
0.001069 0.418493
0.000848 0.429001
-0.000200 0.212334
******************************************************************************
/Mo.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* MOLYBDENUM: Mo *
* ============== *
* Reference state: *
* The atomic ground state, Mo(7S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 42
* s-type functions
23 5
144230100 138509200 22330600. 4876005.0 1246686.0 359225.70 114565.30 40226.950
15261.270 6067.0310 2490.0560 1053.1300 461.45170 207.21980 90.051400 43.063020
20.396970 7.8512320 3.7185010 1.1453490 0.5053708 0.1045646 0.0405249
0.000010 -0.000003 -0.000001 -0.000001 0.000000
0.000042 -0.000014 -0.000006 -0.000002 0.000001
0.000129 -0.000043 -0.000018 -0.000007 0.000002
0.000341 -0.000113 -0.000048 -0.000019 0.000005
0.000853 -0.000284 -0.000120 -0.000047 0.000013
0.002018 -0.000674 -0.000285 -0.000112 0.000030
0.004593 -0.001541 -0.000653 -0.000256 0.000068
0.010156 -0.003433 -0.001451 -0.000570 0.000151
0.022810 -0.007809 -0.003323 -0.001302 0.000345
0.052686 -0.018490 -0.007839 -0.003084 0.000819
0.119984 -0.044169 -0.019028 -0.007458 0.001974
0.240819 -0.098197 -0.042420 -0.016776 0.004464
0.356709 -0.179048 -0.081136 -0.031994 0.008464
0.291360 -0.200840 -0.093345 -0.037820 0.010143
0.071277 0.090210 0.047594 0.020993 -0.005837
-0.003555 0.580469 0.455632 0.196533 -0.052478
0.002299 0.447364 0.433304 0.209691 -0.058218
-0.001042 0.052635 -0.587332 -0.383155 0.111949
0.000484 -0.006824 -0.706029 -0.687037 0.208603
-0.000183 0.002044 -0.058036 0.694260 -0.277436
0.000090 -0.001013 0.011398 0.648226 -0.402679
-0.000025 0.000264 -0.002739 0.026922 0.498057
0.000011 -0.000117 0.001149 -0.011220 0.687114
* p-type functions
19 3
1417679.0 208654.40 46272.250 13257.510 4567.9090 1779.3670 756.73640 343.51670
164.40970 81.916810 42.078780 21.905730 11.282450 5.8690470 3.0850870 1.5987470
0.8007324 0.3855266 0.1618728
0.000014 -0.000006 0.000002
0.000054 -0.000024 0.000009
0.000202 -0.000088 0.000032
0.000725 -0.000317 0.000115
0.002573 -0.001129 0.000411
0.008934 -0.003947 0.001435
0.028864 -0.012918 0.004714
0.081699 -0.037504 0.013725
0.186668 -0.089265 0.032948
0.315941 -0.159590 0.059386
0.342074 -0.174854 0.065441
0.185416 0.012519 -0.015881
0.035977 0.353892 -0.171467
0.001821 0.486872 -0.274504
0.000371 0.231173 -0.080030
-0.000077 0.031238 0.353179
-0.000002 0.001712 0.521033
-0.000012 0.000161 0.278936
-0.000001 0.000036 0.038514
* d-type functions
12 2
2582.4030 693.01570 255.47700 107.51770 48.475040 22.831430 10.889790 5.1458410
2.3426160 0.9405941 0.3501385 0.1172785
0.000126 -0.000032
0.001185 -0.000312
0.007260 -0.001879
0.032324 -0.008562
0.105489 -0.027789
0.243220 -0.065604
0.374105 -0.094596
0.349127 -0.076220
0.134711 0.121417
0.010391 0.409450
0.000083 0.471293
-0.000017 0.255468
******************************************************************************
/Tc.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TECHNETIUM: Tc *
* ============== *
* Reference state: *
* The atomic ground state, Tc(6S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 43
* s-type functions
23 5
124349300 138111100 24017470. 5118604.0 1264273.0 355014.40 112818.90 40070.800
15361.320 6123.2190 2496.4180 1053.3090 462.70880 208.61440 89.548210 43.508730
20.912250 8.2327740 3.9356300 1.2646690 0.5578472 0.0982314 0.0371947
0.000012 -0.000004 -0.000002 0.000001 0.000000
0.000043 -0.000014 -0.000006 0.000002 0.000001
0.000131 -0.000044 -0.000019 0.000007 0.000002
0.000364 -0.000121 -0.000052 0.000021 0.000005
0.000930 -0.000311 -0.000132 0.000053 0.000014
0.002215 -0.000743 -0.000316 0.000127 0.000033
0.004945 -0.001667 -0.000711 0.000284 0.000074
0.010751 -0.003650 -0.001554 0.000623 0.000163
0.023916 -0.008235 -0.003528 0.001410 0.000368
0.055575 -0.019613 -0.008378 0.003364 0.000881
0.126701 -0.047081 -0.020421 0.008168 0.002132
0.249556 -0.103006 -0.044896 0.018133 0.004757
0.358008 -0.183762 -0.084021 0.033809 0.008826
0.279306 -0.193428 -0.090922 0.037727 0.009972
0.063337 0.122945 0.068206 -0.030564 -0.008271
-0.004835 0.585457 0.473745 -0.209312 -0.055256
0.002633 0.419024 0.406227 -0.203779 -0.055889
-0.001196 0.048427 -0.610344 0.415388 0.119962
0.000561 -0.006148 -0.688341 0.692679 0.208860
-0.000206 0.001793 -0.055634 -0.712874 -0.285985
0.000094 -0.000835 0.009146 -0.651053 -0.380872
-0.000023 0.000188 -0.001929 -0.022617 0.627788
0.000010 -0.000083 0.000825 0.006622 0.548417
* p-type functions
19 3
1489035.0 208904.60 46094.990 13270.960 4567.7710 1780.1040 757.07620 343.47160
164.37730 81.935420 42.071990 21.870090 11.268760 5.8655530 3.0540780 1.5960470
0.8038418 0.3914003 0.1600801
0.000015 -0.000006 0.000002
0.000061 -0.000027 0.000010
0.000222 -0.000098 0.000037
0.000794 -0.000351 0.000131
0.002817 -0.001247 0.000467
0.009723 -0.004337 0.001624
0.031282 -0.014141 0.005309
0.087820 -0.040788 0.015377
0.197223 -0.095504 0.036285
0.325221 -0.166717 0.064012
0.336353 -0.170552 0.065278
0.168905 0.040509 -0.029163
0.029139 0.386059 -0.195754
0.001495 0.481331 -0.286063
0.000186 0.197102 -0.028466
-0.000033 0.020163 0.411158
-0.000028 0.002122 0.508837
-0.000002 -0.000163 0.226154
-0.000002 0.000058 0.023429
* d-type functions
12 2
2486.2630 699.15450 257.62490 108.21340 48.710460 22.919570 10.901540 5.1600500
2.3518510 1.0005040 0.4017000 0.1468878
0.000147 -0.000043
0.001314 -0.000385
0.008095 -0.002374
0.035801 -0.010592
0.115221 -0.034419
0.259286 -0.077958
0.384546 -0.110209
0.331792 -0.069140
0.111502 0.163651
0.006476 0.438716
0.000675 0.441804
-0.000174 0.183969
******************************************************************************
/Ru.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RUTHENIUM: Ru *
* ============= *
* Reference state: *
* The atomic ground state, Ru(5F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 44
* s-type functions
23 5
229130100 197712300 28318070. 5266788.0 1210325.0 335689.60 109826.00 40551.990
15648.690 6165.8910 2503.6550 1054.6390 462.89790 209.38660 89.720430 44.210660
21.566910 8.6659190 4.1780060 1.3606990 0.5889369 0.1008607 0.0382572
0.000009 -0.000003 -0.000001 0.000000 0.000000
0.000040 -0.000013 -0.000006 0.000002 0.000001
0.000138 -0.000046 -0.000020 0.000008 0.000002
0.000411 -0.000138 -0.000059 0.000024 0.000006
0.001063 -0.000357 -0.000153 0.000062 0.000015
0.002454 -0.000826 -0.000354 0.000143 0.000036
0.005195 -0.001759 -0.000755 0.000305 0.000076
0.011045 -0.003766 -0.001613 0.000653 0.000163
0.025239 -0.008739 -0.003766 0.001519 0.000379
0.058956 -0.020923 -0.009001 0.003652 0.000913
0.132857 -0.049836 -0.021753 0.008783 0.002189
0.258699 -0.108070 -0.047498 0.019400 0.004859
0.359910 -0.189060 -0.087184 0.035401 0.008825
0.265410 -0.184030 -0.087393 0.036853 0.009306
0.055524 0.153940 0.088545 -0.040303 -0.010369
-0.004930 0.583854 0.485385 -0.216622 -0.054643
0.002512 0.396712 0.383807 -0.198430 -0.052086
-0.001128 0.045526 -0.623639 0.439662 0.121463
0.000517 -0.005558 -0.679188 0.686466 0.197842
-0.000182 0.001545 -0.054167 -0.736714 -0.284259
0.000080 -0.000705 0.008253 -0.636366 -0.349233
-0.000019 0.000156 -0.001799 -0.022699 0.577925
0.000009 -0.000073 0.000791 0.008369 0.584389
* p-type functions
19 3
1443330.0 213235.60 47725.040 13679.820 4666.0900 1802.1720 761.56340 344.43780
164.31970 81.639640 41.899800 21.801870 11.271930 5.8951390 3.0621530 1.5467710
0.7495848 0.3481936 0.1316125
0.000016 -0.000007 0.000003
0.000064 -0.000028 0.000011
0.000235 -0.000104 0.000039
0.000843 -0.000375 0.000142
0.003014 -0.001346 0.000509
0.010479 -0.004717 0.001787
0.033725 -0.015388 0.005844
0.094059 -0.044171 0.016857
0.209057 -0.102458 0.039408
0.335321 -0.174357 0.067854
0.327674 -0.163295 0.062747
0.152002 0.070108 -0.043529
0.023381 0.413531 -0.215234
0.001306 0.467186 -0.287210
0.000033 0.169254 0.032760
0.000000 0.014081 0.482646
-0.000047 0.001373 0.483463
0.000004 -0.000018 0.160936
-0.000003 0.000053 0.010938
* d-type functions
12 2
2476.7220 704.06480 259.24870 108.35570 48.746220 22.967270 10.909350 5.1754750
2.3616410 1.0098370 0.3906571 0.1332606
0.000167 -0.000048
0.001464 -0.000422
0.009050 -0.002633
0.039906 -0.011630
0.125591 -0.037248
0.274765 -0.081153
0.392723 -0.111373
0.311903 -0.051534
0.091489 0.191838
0.004335 0.431059
0.000840 0.427268
-0.000045 0.203804
******************************************************************************
/Rh.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RHODIUM: Rh *
* =========== *
* Reference state: *
* The atomic ground state, Rh(4F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 45
* s-type functions
23 5
929378000 111008700 21009460. 4741742.0 1217083.0 353110.60 114240.40 40087.940
15046.750 6028.1360 2538.8120 1115.3500 509.96930 239.63150 111.99460 54.147270
26.319690 11.329400 5.8670960 2.9761080 1.2411080 0.5309223 0.0628862
0.000017 -0.000006 -0.000002 0.000001 0.000000
0.000056 -0.000019 -0.000008 0.000003 0.000001
0.000160 -0.000054 -0.000023 0.000010 0.000002
0.000431 -0.000145 -0.000063 0.000026 0.000006
0.001073 -0.000362 -0.000156 0.000064 0.000015
0.002489 -0.000842 -0.000363 0.000148 0.000036
0.005572 -0.001894 -0.000817 0.000334 0.000080
0.012490 -0.004284 -0.001848 0.000755 0.000181
0.027853 -0.009691 -0.004195 0.001720 0.000409
0.061496 -0.022028 -0.009556 0.003905 0.000939
0.131231 -0.049489 -0.021691 0.008930 0.002115
0.244204 -0.102673 -0.045541 0.018647 0.004517
0.339414 -0.174602 -0.080403 0.033546 0.007866
0.271875 -0.189370 -0.091047 0.037459 0.009398
0.075363 0.061370 0.036023 -0.014092 -0.004444
0.000070 0.533269 0.405872 -0.189226 -0.043587
0.001584 0.487849 0.505744 -0.240696 -0.064114
-0.000968 0.087151 -0.313884 0.170385 0.056335
0.000623 -0.011182 -0.788113 0.784956 0.187547
-0.000308 0.004802 -0.228998 0.121030 0.071000
0.000109 -0.001531 -0.011175 -0.907847 -0.415219
-0.000030 0.000361 0.000048 -0.434382 -0.157019
0.000003 -0.000037 -0.000079 -0.003979 1.082786
* p-type functions
19 3
1449196.0 213904.40 47865.170 13702.280 4669.2180 1803.0640 761.82740 344.43200
164.28620 81.623130 41.887000 21.782800 11.270260 5.9078050 3.0532760 1.5414790
0.7477805 0.3479006 0.1279030
0.000018 -0.000008 0.000003
0.000070 -0.000031 0.000012
0.000256 -0.000115 0.000044
0.000920 -0.000413 0.000159
0.003283 -0.001478 0.000568
0.011365 -0.005159 0.001987
0.036395 -0.016761 0.006469
0.100579 -0.047736 0.018535
0.219842 -0.109027 0.042635
0.342904 -0.180590 0.071617
0.318778 -0.155083 0.059799
0.137032 0.099936 -0.058459
0.018709 0.440250 -0.237854
0.001112 0.449065 -0.282398
-0.000064 0.141812 0.094311
0.000015 0.009345 0.514647
-0.000055 0.001424 0.447721
0.000006 -0.000067 0.129564
-0.000004 0.000057 0.007584
* d-type functions
12 2
2733.3870 719.71690 262.81470 109.05680 48.689940 22.909960 10.963730 5.2380870
2.3729900 1.0239690 0.4046955 0.1414722
0.000170 -0.000051
0.001617 -0.000484
0.009943 -0.003019
0.044163 -0.013383
0.137986 -0.042778
0.289176 -0.088530
0.393508 -0.116149
0.293421 -0.035642
0.076351 0.229809
0.002395 0.437417
0.001080 0.398852
-0.000048 0.179956
******************************************************************************
/Pd.ANO-DK3.Tsuchiya.23s19p12d.4s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PALLADIUM: Pd *
* ============= *
* Reference state: *
* The atomic ground state, Pd(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 46
* s-type functions
23 4
105146000 121776900 21652850. 4799803.0 1223708.0 352350.40 113695.70 40045.200
15077.210 6025.5250 2537.5220 1115.8770 509.51880 239.24080 110.51610 55.782290
28.003580 12.744070 6.9481750 3.6695430 1.7771000 0.8422393 0.3621442
0.000017 -0.000006 -0.000002 -0.000001
0.000058 -0.000020 -0.000008 -0.000003
0.000172 -0.000058 -0.000025 -0.000010
0.000461 -0.000156 -0.000068 -0.000028
0.001152 -0.000390 -0.000169 -0.000070
0.002679 -0.000910 -0.000394 -0.000162
0.005961 -0.002035 -0.000883 -0.000364
0.013228 -0.004556 -0.001977 -0.000814
0.029480 -0.010321 -0.004493 -0.001853
0.065059 -0.023433 -0.010227 -0.004216
0.137126 -0.052257 -0.023046 -0.009534
0.252224 -0.107199 -0.047897 -0.019825
0.342169 -0.180380 -0.083757 -0.035035
0.260468 -0.181153 -0.087941 -0.036889
0.066092 0.086515 0.051776 0.022163
-0.002003 0.518569 0.401626 0.187108
0.002339 0.471998 0.492228 0.240498
-0.001525 0.098423 -0.208940 -0.117653
0.001101 -0.011670 -0.765372 -0.681472
-0.000624 0.006299 -0.332920 -0.390780
0.000280 -0.002485 -0.025114 0.630669
-0.000103 0.000780 -0.001079 0.699573
0.000023 -0.000184 -0.000367 0.127398
* p-type functions
19 3
1451530.0 214303.60 47983.560 13714.470 4669.5630 1804.1900 761.89240 344.42840
164.27330 81.599440 41.887370 21.763920 11.271320 5.9225490 3.0323550 1.5370540
0.7460176 0.3439450 0.1275604
0.000019 -0.000009 0.000003
0.000077 -0.000034 0.000013
0.000279 -0.000126 0.000049
0.001004 -0.000454 0.000176
0.003568 -0.001619 0.000628
0.012299 -0.005628 0.002188
0.039220 -0.018225 0.007094
0.107238 -0.051411 0.020160
0.230661 -0.115723 0.045664
0.349439 -0.186169 0.074677
0.308650 -0.145092 0.055409
0.123181 0.130491 -0.073690
0.014689 0.463637 -0.258740
0.001069 0.427348 -0.267708
-0.000201 0.117734 0.156071
0.000060 0.005444 0.526915
-0.000078 0.001717 0.411199
0.000013 -0.000144 0.112268
-0.000006 0.000098 0.006431
* d-type functions
12 2
2664.8900 747.02560 276.79020 116.33710 52.053150 24.191290 11.336250 5.3113190
2.3214210 0.9717856 0.3694030 0.1226713
0.000189 -0.000057
0.001655 -0.000487
0.009911 -0.002990
0.043314 -0.012937
0.138082 -0.042519
0.299779 -0.090450
0.408429 -0.119808
0.283284 -0.016242
0.061244 0.271632
0.000054 0.440155
0.000849 0.373254
-0.000221 0.176929
******************************************************************************
/Ag.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SILVER: Ag *
* ========== *
* Reference state: *
* The atomic ground state, Ag(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 47
* s-type functions
23 5
142420400 134342400 22221430. 4761214.0 1202956.0 349771.70 112585.30 39349.020
14864.230 5987.0730 2547.7870 1135.4020 519.99390 241.07010 107.12390 52.477240
25.543550 10.282920 5.0324640 1.7024590 0.7207209 0.1048582 0.0380606
0.000015 -0.000005 -0.000002 0.000001 0.000000
0.000062 -0.000021 -0.000009 0.000004 0.000001
0.000187 -0.000063 -0.000028 0.000012 0.000003
0.000505 -0.000171 -0.000075 0.000031 0.000007
0.001243 -0.000423 -0.000184 0.000077 0.000017
0.002861 -0.000976 -0.000425 0.000178 0.000040
0.006455 -0.002214 -0.000966 0.000403 0.000090
0.014303 -0.004951 -0.002158 0.000903 0.000202
0.031366 -0.011043 -0.004844 0.002020 0.000450
0.068303 -0.024779 -0.010848 0.004557 0.001021
0.140516 -0.053995 -0.024051 0.010025 0.002231
0.253708 -0.108937 -0.048731 0.020646 0.004638
0.344969 -0.184095 -0.086756 0.036327 0.008071
0.257395 -0.179624 -0.086379 0.037963 0.008640
0.056807 0.142124 0.082804 -0.039740 -0.009307
-0.003120 0.580461 0.489886 -0.226094 -0.050746
0.001858 0.409964 0.403837 -0.219353 -0.052132
-0.000860 0.048162 -0.632991 0.481560 0.121226
0.000394 -0.006248 -0.677693 0.702747 0.178481
-0.000132 0.001594 -0.054020 -0.781205 -0.265601
0.000053 -0.000667 0.006584 -0.621132 -0.298204
-0.000011 0.000130 -0.001335 -0.018734 0.570872
0.000005 -0.000059 0.000597 0.005760 0.567955
* p-type functions
19 3
1489043.0 217383.20 48066.390 13707.480 4678.8940 1806.3970 761.82950 344.42310
164.25420 81.556610 41.824890 21.705110 11.276060 5.9409340 3.0334390 1.5312680
0.7457042 0.3443097 0.1169211
0.000021 -0.000010 0.000004
0.000083 -0.000038 0.000015
0.000306 -0.000139 0.000055
0.001092 -0.000497 0.000196
0.003859 -0.001764 0.000696
0.013301 -0.006135 0.002430
0.042185 -0.019770 0.007838
0.114085 -0.055238 0.022083
0.241402 -0.122451 0.049243
0.355338 -0.191400 0.078369
0.297906 -0.133090 0.050480
0.109522 0.162028 -0.090945
0.011424 0.483038 -0.281236
0.000969 0.401339 -0.249579
-0.000257 0.097279 0.217698
0.000066 0.003803 0.544141
-0.000079 0.001436 0.373951
0.000014 -0.000115 0.083460
-0.000005 0.000054 0.003390
* d-type functions
12 2
4187.0490 934.14040 303.65240 119.14120 51.770470 23.949640 11.350170 5.4371820
2.4745750 1.0762690 0.4347753 0.1573258
0.000108 -0.000034
0.001374 -0.000436
0.010201 -0.003288
0.048375 -0.015562
0.153283 -0.050594
0.315044 -0.102085
0.401689 -0.124393
0.258346 -0.001915
0.054664 0.287506
0.000845 0.441980
0.000579 0.354612
-0.000144 0.141146
******************************************************************************
/Cd.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CADMIUM: Cd *
* =========== *
* Reference state: *
* The atomic ground state, Cd(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 48
* s-type functions
23 5
128092500 133861400 22228700. 4766142.0 1210827.0 349789.40 112159.30 39264.130
14832.470 5971.2030 2542.9580 1133.7150 522.54220 245.84200 111.78690 55.120140
26.937380 11.171210 5.4914430 1.8634490 0.8099095 0.1324990 0.0472624
0.000017 -0.000006 -0.000003 0.000001 0.000000
0.000066 -0.000022 -0.000010 0.000004 0.000001
0.000201 -0.000068 -0.000030 0.000013 0.000003
0.000538 -0.000183 -0.000080 0.000034 0.000008
0.001324 -0.000452 -0.000198 0.000084 0.000021
0.003071 -0.001052 -0.000460 0.000195 0.000048
0.006889 -0.002373 -0.001041 0.000441 0.000109
0.015180 -0.005281 -0.002314 0.000983 0.000244
0.033265 -0.011776 -0.005191 0.002196 0.000543
0.071966 -0.026287 -0.011583 0.004935 0.001225
0.146830 -0.056940 -0.025491 0.010786 0.002664
0.260672 -0.113466 -0.051170 0.021996 0.005471
0.340765 -0.185054 -0.087787 0.037314 0.009212
0.244575 -0.171147 -0.083037 0.037123 0.009338
0.053881 0.145993 0.086830 -0.042217 -0.010845
-0.002396 0.575951 0.487005 -0.228595 -0.057222
0.001608 0.410448 0.414532 -0.228746 -0.059933
-0.000766 0.049104 -0.600882 0.462107 0.128533
0.000338 -0.005197 -0.710498 0.743635 0.213061
-0.000116 0.001294 -0.062819 -0.752712 -0.293024
0.000049 -0.000578 0.008558 -0.651813 -0.345476
-0.000010 0.000112 -0.001731 -0.020872 0.613440
0.000005 -0.000049 0.000728 0.006166 0.550004
* p-type functions
19 3
1530484.0 219471.90 48278.480 13669.230 4679.8230 1819.0400 765.29890 343.95300
163.61800 81.452670 41.792720 21.451780 11.152850 5.9224060 3.1043460 1.5588140
0.7456575 0.3133162 0.0028825
0.000022 -0.000010 0.000004
0.000090 -0.000041 0.000017
0.000333 -0.000152 0.000061
0.001195 -0.000548 0.000220
0.004145 -0.001908 0.000767
0.014175 -0.006588 0.002658
0.045274 -0.021388 0.008640
0.122149 -0.059729 0.024336
0.252573 -0.129494 0.053108
0.358183 -0.195021 0.081437
0.287622 -0.119198 0.044529
0.097267 0.200030 -0.113324
0.007353 0.501041 -0.303806
0.001413 0.362499 -0.222007
-0.000584 0.080142 0.263076
0.000187 0.004600 0.562414
-0.000112 0.000706 0.350106
0.000018 0.000029 0.053337
-0.000000 -0.000000 0.000050
* d-type functions
12 2
3154.2040 881.02700 324.49920 137.02920 61.981320 29.315420 14.046690 6.7551600
3.1051580 1.3765190 0.5698943 0.2108927
0.000173 -0.000059
0.001508 -0.000507
0.009033 -0.003087
0.039385 -0.013414
0.125629 -0.043864
0.277785 -0.096083
0.397201 -0.133143
0.305793 -0.045014
0.082638 0.247422
0.002508 0.451491
0.000860 0.379983
-0.000220 0.144381
******************************************************************************
/In.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* INDIUM: In *
* ========== *
* Reference state: *
* The atomic ground state, In(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 49
* s-type functions
23 5
130987800 134767200 22385440. 4789610.0 1210639.0 349321.70 112120.90 39228.990
14810.670 5965.7590 2540.6890 1133.3360 522.20260 245.66030 111.54350 55.455420
27.427970 11.668550 5.7753090 2.0480420 0.9077927 0.1679998 0.0622797
0.000018 -0.000006 -0.000003 0.000001 0.000000
0.000071 -0.000024 -0.000011 0.000005 0.000001
0.000215 -0.000073 -0.000032 0.000014 0.000004
0.000576 -0.000197 -0.000087 0.000037 0.000010
0.001417 -0.000486 -0.000214 0.000092 0.000025
0.003274 -0.001126 -0.000495 0.000213 0.000059
0.007322 -0.002533 -0.001116 0.000479 0.000133
0.016121 -0.005634 -0.002482 0.001068 0.000297
0.035158 -0.012519 -0.005544 0.002378 0.000661
0.075641 -0.027807 -0.012325 0.005321 0.001483
0.153045 -0.059932 -0.026966 0.011572 0.003213
0.267760 -0.118021 -0.053631 0.023363 0.006526
0.341230 -0.189262 -0.090376 0.038990 0.010824
0.232088 -0.161107 -0.078921 0.035830 0.010123
0.046455 0.178074 0.109472 -0.053456 -0.015348
-0.002297 0.577987 0.501320 -0.240093 -0.067721
0.001394 0.383588 0.387184 -0.219246 -0.064794
-0.000667 0.044540 -0.619889 0.488106 0.153309
0.000289 -0.004313 -0.694947 0.748047 0.243307
-0.000101 0.001092 -0.063442 -0.732217 -0.324118
0.000044 -0.000510 0.007831 -0.684096 -0.416926
-0.000010 0.000103 -0.001680 -0.024594 0.673201
0.000004 -0.000044 0.000690 0.006767 0.521883
* p-type functions
19 4
1483518.0 219265.50 48768.660 13830.440 4711.2640 1833.0070 782.05490 355.33830
168.28210 82.127020 40.882440 20.046560 10.011930 5.0461630 2.4150960 1.1175090
0.4895068 0.1395435 0.0444441
0.000025 -0.000011 0.000005 0.000001
0.000097 -0.000045 0.000018 0.000004
0.000357 -0.000164 0.000067 0.000013
0.001280 -0.000591 0.000242 0.000048
0.004468 -0.002070 0.000847 0.000168
0.014953 -0.007001 0.002882 0.000579
0.046160 -0.021959 0.009022 0.001787
0.123694 -0.060966 0.025354 0.005108
0.261404 -0.135064 0.056339 0.011150
0.374585 -0.205818 0.087904 0.017926
0.283604 -0.100621 0.034669 0.006032
0.077754 0.289261 -0.164182 -0.032611
0.002233 0.554715 -0.364013 -0.081090
0.001288 0.272031 -0.078182 -0.004528
-0.000636 0.028760 0.521331 0.122500
0.000204 0.001149 0.532451 0.176707
-0.000093 0.000153 0.130706 -0.051543
0.000023 -0.000001 0.003186 -0.554945
-0.000007 -0.000005 0.000070 -0.535327
* d-type functions
12 2
3946.8670 1011.8900 342.35370 138.16580 61.665420 29.300080 14.248400 6.9975390
3.3209260 1.5117360 0.6494800 0.2523369
0.000133 -0.000047
0.001392 -0.000494
0.009681 -0.003476
0.043970 -0.015807
0.136998 -0.050389
0.287692 -0.104826
0.391573 -0.137019
0.287586 -0.036476
0.077567 0.257497
0.003363 0.455345
0.000575 0.367831
-0.000143 0.122494
******************************************************************************
/Sn.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TIN: Sn *
* ======= *
* Reference state: *
* The atomic ground state, Sn(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 50
* s-type functions
23 5
134328800 138514200 22415860. 4777382.0 1210921.0 349157.10 112121.60 39180.990
14787.450 5962.9570 2540.4210 1130.9210 522.62180 247.50390 111.72140 55.480780
27.527550 11.957690 5.9659470 2.2137980 0.9963783 0.2058560 0.0779178
0.000019 -0.000007 -0.000003 0.000001 -0.000000
0.000075 -0.000026 -0.000011 0.000005 -0.000002
0.000232 -0.000080 -0.000035 0.000015 -0.000005
0.000615 -0.000211 -0.000093 0.000041 -0.000012
0.001512 -0.000520 -0.000230 0.000100 -0.000030
0.003486 -0.001204 -0.000532 0.000232 -0.000069
0.007777 -0.002703 -0.001197 0.000520 -0.000156
0.017105 -0.006006 -0.002659 0.001159 -0.000348
0.037119 -0.013293 -0.005916 0.002572 -0.000771
0.079241 -0.029325 -0.013066 0.005715 -0.001718
0.159565 -0.063073 -0.028536 0.012412 -0.003720
0.275186 -0.122942 -0.056237 0.024829 -0.007477
0.337876 -0.191131 -0.091986 0.040237 -0.012067
0.220441 -0.150784 -0.074200 0.034237 -0.010416
0.041640 0.209288 0.131895 -0.065019 0.020030
-0.002775 0.586435 0.524077 -0.256101 0.078289
0.001545 0.351802 0.347261 -0.203188 0.064931
-0.000775 0.037129 -0.661427 0.538888 -0.183365
0.000354 -0.003148 -0.657399 0.728757 -0.258926
-0.000130 0.000764 -0.060085 -0.738490 0.358018
0.000055 -0.000387 0.006554 -0.693419 0.466819
-0.000013 0.000079 -0.001488 -0.026083 -0.700101
0.000005 -0.000032 0.000593 0.006431 -0.524102
* p-type functions
19 4
1554713.0 222685.20 48836.280 13824.970 4700.4290 1831.6950 782.88450 355.50190
168.34000 82.183830 40.912480 20.014470 10.006760 5.0146660 2.4031970 1.1036420
0.4581794 0.1630945 0.0567559
0.000026 -0.000012 -0.000005 0.000001
0.000106 -0.000049 -0.000020 0.000005
0.000389 -0.000180 -0.000075 0.000017
0.001390 -0.000646 -0.000269 0.000063
0.004844 -0.002259 -0.000941 0.000220
0.016047 -0.007567 -0.003170 0.000744
0.049279 -0.023625 -0.009891 0.002306
0.130905 -0.065108 -0.027569 0.006488
0.271583 -0.141747 -0.060309 0.014074
0.376883 -0.208642 -0.090684 0.021524
0.270164 -0.082192 -0.025984 0.005331
0.067945 0.324198 0.189066 -0.045388
0.001284 0.554891 0.376692 -0.097003
0.001138 0.239644 0.022421 0.007557
-0.000593 0.020575 -0.571687 0.168834
0.000183 0.001445 -0.502737 0.193561
-0.000089 -0.000103 -0.086796 -0.105836
0.000030 0.000057 0.000906 -0.600123
-0.000009 -0.000024 -0.000940 -0.451332
* d-type functions
12 2
2998.1590 841.31040 317.74710 138.90840 65.247370 32.196210 16.222610 8.1605430
3.9382840 1.8140800 0.7877425 0.3085579
0.000239 -0.000089
0.002019 -0.000750
0.011141 -0.004180
0.044034 -0.016569
0.129484 -0.049745
0.265639 -0.101486
0.372760 -0.137369
0.307720 -0.061998
0.099094 0.225933
0.005976 0.462672
0.000647 0.388359
-0.000167 0.122829
******************************************************************************
/Sb.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ANTIMONY: Sb *
* ============ *
* Reference state: *
* The atomic ground state, Sb(4S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 51
* s-type functions
23 5
131920500 136306300 22598840. 4816904.0 1213934.0 348858.20 111634.90 39026.160
14750.000 5953.6340 2539.3930 1131.7840 523.56350 248.35160 111.86190 55.841460
28.008870 12.643170 6.3499160 2.4099320 1.1048950 0.2415808 0.0927345
0.000021 -0.000007 -0.000003 0.000001 -0.000000
0.000081 -0.000028 -0.000012 0.000005 -0.000002
0.000245 -0.000084 -0.000037 0.000017 -0.000005
0.000656 -0.000226 -0.000100 0.000044 -0.000014
0.001613 -0.000558 -0.000247 0.000109 -0.000035
0.003723 -0.001291 -0.000573 0.000253 -0.000080
0.008292 -0.002895 -0.001287 0.000567 -0.000180
0.018122 -0.006393 -0.002845 0.001256 -0.000399
0.039151 -0.014103 -0.006304 0.002776 -0.000881
0.083054 -0.030936 -0.013863 0.006140 -0.001951
0.165602 -0.066109 -0.030041 0.013242 -0.004201
0.281282 -0.127225 -0.058647 0.026220 -0.008346
0.336053 -0.193920 -0.093811 0.041617 -0.013222
0.208808 -0.139121 -0.069180 0.032379 -0.010392
0.036297 0.239990 0.156214 -0.077730 0.025222
-0.002651 0.584109 0.532800 -0.265465 0.086242
0.001424 0.326399 0.322776 -0.194108 0.065584
-0.000726 0.033746 -0.659235 0.546899 -0.197025
0.000320 -0.002102 -0.661287 0.746549 -0.283963
-0.000117 0.000477 -0.064030 -0.717416 0.374319
0.000051 -0.000286 0.006814 -0.721949 0.516829
-0.000012 0.000057 -0.001525 -0.029326 -0.730239
0.000005 -0.000022 0.000602 0.006846 -0.516985
* p-type functions
19 4
1591379.0 229253.50 49011.810 13697.750 4690.2410 1833.5570 782.94770 355.69870
168.46870 82.240830 40.923930 20.006210 10.007870 4.9749960 2.4005970 1.1009880
0.4132788 0.1710224 0.0649361
0.000028 -0.000013 -0.000005 0.000001
0.000113 -0.000053 -0.000022 0.000006
0.000428 -0.000199 -0.000084 0.000022
0.001519 -0.000710 -0.000301 0.000078
0.005200 -0.002441 -0.001035 0.000268
0.017218 -0.008174 -0.003481 0.000903
0.052613 -0.025418 -0.010840 0.002810
0.138048 -0.069259 -0.029826 0.007750
0.281559 -0.148438 -0.064412 0.016740
0.378373 -0.210629 -0.092954 0.024253
0.256369 -0.062463 -0.016457 0.003775
0.058891 0.358017 0.215314 -0.058739
0.000799 0.550700 0.383731 -0.107752
0.000890 0.209262 -0.036409 0.023684
-0.000493 0.013982 -0.610317 0.212911
0.000133 0.001724 -0.464631 0.190108
-0.000068 -0.000321 -0.057280 -0.207566
0.000031 0.000155 0.005031 -0.610068
-0.000009 -0.000049 -0.001436 -0.350883
* d-type functions
12 2
2970.4100 836.70590 315.29580 137.19390 64.964030 32.272890 16.285140 8.2896380
4.1242600 1.9534350 0.8742733 0.3511261
0.000271 -0.000105
0.002257 -0.000871
0.012568 -0.004899
0.048880 -0.019136
0.137843 -0.055103
0.276778 -0.109787
0.375194 -0.142489
0.286911 -0.048978
0.089458 0.238116
0.006515 0.462380
0.000319 0.375923
-0.000082 0.110293
******************************************************************************
/Te.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TELLURIUM: Te *
* ============= *
* Reference state: *
* The atomic ground state, Te(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 52
* s-type functions
23 5
136794600 138400700 22653740. 4808791.0 1214584.0 349443.90 111273.80 38892.950
14740.350 5949.3830 2536.9970 1131.8960 524.36790 249.43870 111.68480 55.564540
27.901800 12.897780 6.5154310 2.5788470 1.1970580 0.2828271 0.1092025
0.000022 -0.000008 -0.000003 0.000002 -0.000000
0.000086 -0.000030 -0.000013 0.000006 -0.000002
0.000263 -0.000091 -0.000041 0.000018 -0.000006
0.000702 -0.000243 -0.000108 0.000048 -0.000016
0.001713 -0.000594 -0.000265 0.000118 -0.000039
0.003961 -0.001379 -0.000615 0.000274 -0.000091
0.008843 -0.003101 -0.001385 0.000617 -0.000206
0.019150 -0.006788 -0.003034 0.001355 -0.000451
0.041161 -0.014913 -0.006696 0.002985 -0.000994
0.087067 -0.032648 -0.014705 0.006592 -0.002196
0.171839 -0.069274 -0.031636 0.014120 -0.004702
0.287123 -0.131540 -0.061037 0.027628 -0.009218
0.333176 -0.196004 -0.095449 0.042896 -0.014319
0.197332 -0.126577 -0.063191 0.030038 -0.010073
0.031828 0.275001 0.183734 -0.092490 0.031371
-0.002760 0.587406 0.552004 -0.280562 0.096137
0.001462 0.293390 0.275636 -0.172454 0.061012
-0.000785 0.026839 -0.700494 0.602393 -0.228371
0.000358 -0.001156 -0.621436 0.720618 -0.291853
-0.000137 0.000196 -0.058676 -0.735344 0.409239
0.000058 -0.000182 0.005133 -0.721465 0.552229
-0.000014 0.000034 -0.001182 -0.029933 -0.752951
0.000005 -0.000012 0.000459 0.006189 -0.521003
* p-type functions
19 4
1504958.0 220497.10 48494.470 13771.370 4716.6030 1832.3020 777.36320 352.86710
168.52540 83.523740 42.277110 21.125040 10.777520 5.4825470 2.6663100 1.2446870
0.4885081 0.2017069 0.0746129
0.000032 -0.000015 -0.000006 0.000002
0.000125 -0.000058 -0.000025 0.000007
0.000460 -0.000215 -0.000093 0.000026
0.001621 -0.000762 -0.000329 0.000091
0.005582 -0.002637 -0.001137 0.000316
0.018632 -0.008900 -0.003851 0.001071
0.056943 -0.027736 -0.012027 0.003345
0.146210 -0.073975 -0.032392 0.009029
0.286315 -0.152535 -0.067342 0.018783
0.369813 -0.206547 -0.092641 0.025934
0.246124 -0.055852 -0.013263 0.003105
0.058200 0.346776 0.212549 -0.062423
0.001335 0.541159 0.385377 -0.116640
0.000775 0.223768 -0.007626 0.016186
-0.000437 0.019162 -0.598268 0.227787
0.000107 0.001256 -0.486273 0.217005
-0.000058 -0.000122 -0.065261 -0.217178
0.000025 0.000049 0.003880 -0.611246
-0.000006 -0.000025 -0.001571 -0.355126
* d-type functions
12 2
2974.8340 835.10790 315.11590 136.90400 64.812320 32.292150 16.335140 8.3150830
4.1069480 1.9639020 0.8996009 0.3698690
0.000301 -0.000121
0.002506 -0.001000
0.013823 -0.005581
0.053472 -0.021655
0.147596 -0.061213
0.287536 -0.117595
0.377647 -0.147699
0.271787 -0.028802
0.076283 0.277030
0.004057 0.469474
0.000455 0.338636
-0.000138 0.084802
******************************************************************************
/I.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* IODINE: I *
* ========= *
* Reference state: *
* The atomic ground state, I(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 53
* s-type functions
23 5
135076100 140741000 23304840. 4881740.0 1211491.0 346880.40 110907.50 38854.140
14707.510 5940.2180 2537.5450 1132.6500 524.29710 249.55940 111.31510 55.110580
27.496280 13.209670 6.7077410 2.7679910 1.2992520 0.3242322 0.1258056
0.000024 -0.000008 -0.000004 0.000002 0.000001
0.000090 -0.000031 -0.000014 0.000006 0.000002
0.000276 -0.000096 -0.000043 0.000019 0.000007
0.000750 -0.000261 -0.000117 0.000053 0.000018
0.001844 -0.000642 -0.000287 0.000130 0.000045
0.004224 -0.001476 -0.000661 0.000298 0.000103
0.009349 -0.003293 -0.001477 0.000666 0.000230
0.020238 -0.007207 -0.003236 0.001462 0.000506
0.043395 -0.015815 -0.007131 0.003216 0.001112
0.090965 -0.034335 -0.015544 0.007047 0.002438
0.177759 -0.072374 -0.033202 0.015000 0.005192
0.293149 -0.135983 -0.063532 0.029086 0.010070
0.330730 -0.198469 -0.097207 0.044265 0.015375
0.185303 -0.112104 -0.056200 0.027066 0.009374
0.027232 0.311619 0.214226 -0.108957 -0.038283
-0.002538 0.589361 0.569201 -0.295595 -0.105843
0.001357 0.259661 0.225973 -0.147653 -0.053904
-0.000781 0.018369 -0.733838 0.651107 0.256904
0.000359 0.000652 -0.587555 0.699966 0.299376
-0.000140 -0.000411 -0.054728 -0.745330 -0.437872
0.000059 0.000046 0.003674 -0.728413 -0.585762
-0.000014 -0.000019 -0.000866 -0.031166 0.773753
0.000005 0.000009 0.000342 0.005831 0.523122
* p-type functions
19 4
1560129.0 221656.90 48283.240 13753.130 4719.4560 1833.0180 777.29630 352.84850
168.53230 83.534380 42.271890 21.131020 10.787440 5.4456470 2.6732810 1.2646400
0.4828495 0.2023092 0.0780171
0.000034 -0.000016 -0.000007 0.000002
0.000137 -0.000064 -0.000028 0.000008
0.000500 -0.000235 -0.000103 0.000030
0.001746 -0.000825 -0.000361 0.000106
0.005994 -0.002849 -0.001247 0.000368
0.019953 -0.009591 -0.004212 0.001241
0.060605 -0.029738 -0.013103 0.003876
0.153816 -0.078467 -0.034877 0.010294
0.295698 -0.159074 -0.071456 0.021233
0.369466 -0.206793 -0.093900 0.027713
0.232509 -0.035105 -0.002452 0.000381
0.050299 0.377811 0.238394 -0.075668
0.000960 0.534277 0.388349 -0.123104
0.000569 0.196170 -0.066664 0.036046
-0.000360 0.013178 -0.625255 0.265901
0.000077 0.001574 -0.441492 0.198431
-0.000042 -0.000319 -0.049012 -0.319802
0.000020 0.000117 0.003371 -0.591963
-0.000005 -0.000051 -0.001659 -0.282093
* d-type functions
12 2
2857.1150 806.61310 306.28700 135.03150 64.765720 32.410230 16.533210 8.5702670
4.3897500 2.1565630 1.0106490 0.4205920
0.000358 -0.000148
0.002953 -0.001216
0.015791 -0.006564
0.058024 -0.024286
0.156012 -0.066662
0.296684 -0.125206
0.372336 -0.147879
0.254122 -0.019080
0.072202 0.275439
0.005293 0.465776
0.000133 0.336564
-0.000058 0.082542
******************************************************************************
/Xe.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* XENON: Xe *
* ========= *
* Reference state: *
* The atomic ground state, Xe(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 54
* s-type functions
23 5
155717500 147832200 23342500. 4837060.0 1205579.0 346137.50 110756.10 38784.920
14683.320 5937.0610 2537.3520 1132.7690 524.60740 250.19720 111.46130 54.341410
25.954400 13.300310 6.7839940 2.8641580 1.3673320 0.3661565 0.1422371
0.000024 -0.000008 -0.000004 0.000002 0.000001
0.000097 -0.000034 -0.000015 0.000007 0.000003
0.000299 -0.000104 -0.000047 0.000021 0.000008
0.000805 -0.000281 -0.000126 0.000058 0.000021
0.001961 -0.000686 -0.000308 0.000140 0.000050
0.004482 -0.001573 -0.000708 0.000323 0.000115
0.009900 -0.003503 -0.001577 0.000719 0.000257
0.021385 -0.007653 -0.003451 0.001577 0.000562
0.045597 -0.016715 -0.007566 0.003450 0.001231
0.094939 -0.036081 -0.016416 0.007525 0.002684
0.183953 -0.075626 -0.034843 0.015917 0.005689
0.298662 -0.140360 -0.066031 0.030578 0.010910
0.326999 -0.199824 -0.098375 0.045304 0.016273
0.173820 -0.097670 -0.049159 0.024086 0.008521
0.023392 0.346905 0.245309 -0.126377 -0.045683
-0.002172 0.601105 0.594660 -0.315225 -0.117266
0.001228 0.223501 0.159589 -0.114370 -0.042086
-0.000813 0.000950 -0.782359 0.728981 0.297123
0.000370 0.005198 -0.534986 0.638564 0.288119
-0.000147 -0.002046 -0.047802 -0.795902 -0.497135
0.000062 0.000682 0.003157 -0.688944 -0.582866
-0.000015 -0.000171 -0.000745 -0.028732 0.800077
0.000005 0.000063 0.000301 0.004528 0.520705
* p-type functions
19 4
1414129.0 212102.70 48312.330 13855.470 4726.7550 1831.3610 777.10870 352.93570
168.53030 83.480670 42.206630 21.021800 10.772700 5.4300830 2.7140930 1.3194680
0.5309124 0.2244084 0.0877212
0.000039 -0.000018 -0.000008 0.000003
0.000149 -0.000070 -0.000031 0.000010
0.000530 -0.000251 -0.000111 0.000034
0.001871 -0.000889 -0.000395 0.000121
0.006456 -0.003085 -0.001372 0.000422
0.021364 -0.010338 -0.004605 0.001414
0.064336 -0.031783 -0.014228 0.004389
0.161487 -0.083091 -0.037476 0.011527
0.305050 -0.165528 -0.075650 0.023458
0.368403 -0.206588 -0.094838 0.029119
0.218813 -0.011188 0.010427 -0.003644
0.043035 0.410289 0.267355 -0.089172
0.000421 0.518461 0.381873 -0.125774
0.000517 0.170868 -0.122856 0.059493
-0.000358 0.009033 -0.632982 0.289506
0.000085 0.001847 -0.403473 0.186856
-0.000044 -0.000449 -0.043142 -0.352592
0.000019 0.000182 0.002684 -0.587385
-0.000005 -0.000055 -0.000877 -0.262433
* d-type functions
12 2
2717.0610 782.49400 304.89690 135.43650 64.687880 32.341750 16.524130 8.5701600
4.3730760 2.1629240 1.0300830 0.4349987
0.000432 -0.000183
0.003365 -0.001424
0.017031 -0.007277
0.062621 -0.026959
0.167030 -0.073419
0.308029 -0.133298
0.371981 -0.149613
0.237369 0.005156
0.061066 0.311369
0.003407 0.467717
0.000213 0.298518
-0.000094 0.064016
******************************************************************************
/Cs.ANO-DK3.Tsuchiya.27s23p15d.6s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CESIUM: Cs *
* ========== *
* Reference state: *
* The atomic ground state, Cs(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 55
* s-type functions
27 6
337512770 329164450 702162870 160797830 38050111. 10087667. 2887854.7 918884.37
320184.75 116739.52 43840.534 17034.634 6895.4193 2906.3094 1271.0359 576.42624
270.18571 117.73485 57.199090 27.494259 14.161049 7.2550575 3.1159224 1.5077524
0.4420974 0.1893748 0.0213883
0.000003 -0.000001 -0.000000 0.000000 0.000000 0.000000
0.000010 -0.000003 -0.000002 0.000001 0.000000 -0.000000
0.000024 -0.000008 -0.000004 0.000002 0.000001 -0.000000
0.000071 -0.000025 -0.000011 0.000005 0.000002 -0.000000
0.000185 -0.000065 -0.000029 0.000013 0.000005 -0.000001
0.000444 -0.000156 -0.000070 0.000032 0.000012 -0.000003
0.001014 -0.000355 -0.000160 0.000074 0.000028 -0.000006
0.002114 -0.000743 -0.000335 0.000154 0.000058 -0.000013
0.004346 -0.001532 -0.000692 0.000319 0.000120 -0.000028
0.009138 -0.003248 -0.001468 0.000676 0.000254 -0.000058
0.019466 -0.006984 -0.003161 0.001459 0.000549 -0.000126
0.041550 -0.015256 -0.006929 0.003193 0.001201 -0.000276
0.087639 -0.033236 -0.015171 0.007023 0.002641 -0.000604
0.174703 -0.071376 -0.032954 0.015219 0.005729 -0.001316
0.295190 -0.136781 -0.064453 0.030108 0.011336 -0.002591
0.337908 -0.202744 -0.099762 0.046510 0.017568 -0.004045
0.187756 -0.109651 -0.055690 0.027212 0.010255 -0.002313
0.026512 0.340401 0.241914 -0.125572 -0.048108 0.010956
-0.003021 0.602976 0.595899 -0.320517 -0.125268 0.029069
0.001785 0.226941 0.172941 -0.121925 -0.048865 0.010736
-0.001187 0.003567 -0.769455 0.719790 0.313229 -0.071972
0.000570 0.004552 -0.551601 0.675583 0.318873 -0.077013
-0.000241 -0.001840 -0.052520 -0.771152 -0.503208 0.126992
0.000106 0.000622 0.003410 -0.721414 -0.667540 0.169058
-0.000031 -0.000182 -0.000914 -0.036199 0.758788 -0.237181
0.000012 0.000076 0.000408 0.005973 0.594156 -0.340596
-0.000001 -0.000008 -0.000037 -0.000513 0.007630 1.110125
* p-type functions
23 4
49266422. 7155592.7 1493739.1 378445.40 112582.71 37774.967 14015.011 5687.2591
2474.0438 1141.9148 553.43456 279.34109 145.31004 77.294283 41.481309 22.052273
11.907965 6.3685109 3.2260643 1.5888705 0.6762006 0.2960424 0.1181973
0.000003 -0.000001 -0.000001 -0.000000
0.000009 -0.000004 -0.000002 -0.000001
0.000027 -0.000013 -0.000006 -0.000002
0.000075 -0.000036 -0.000016 -0.000005
0.000205 -0.000098 -0.000044 -0.000015
0.000574 -0.000273 -0.000123 -0.000041
0.001622 -0.000775 -0.000349 -0.000117
0.004661 -0.002237 -0.001008 -0.000337
0.013379 -0.006479 -0.002923 -0.000981
0.036713 -0.018047 -0.008168 -0.002736
0.091160 -0.046069 -0.020970 -0.007048
0.190010 -0.099989 -0.045906 -0.015411
0.305582 -0.169811 -0.078985 -0.026685
0.325240 -0.177832 -0.082112 -0.027487
0.183004 0.017026 0.025828 0.009593
0.038609 0.378167 0.249225 0.090334
0.001487 0.493968 0.374580 0.136931
0.000247 0.205117 -0.032300 -0.029680
-0.000212 0.021391 -0.596576 -0.292786
0.000008 0.000730 -0.479816 -0.266315
-0.000018 0.000050 -0.067456 0.293798
0.000007 -0.000028 0.002917 0.646376
-0.000002 0.000003 -0.000978 0.268944
* d-type functions
15 2
10218.687 3072.7965 1118.0421 462.71444 208.73415 99.633969 49.790638 25.675450
13.656560 7.3809680 3.9861239 2.1433568 1.1592979 0.6204062 0.2984116
0.000041 -0.000018
0.000270 -0.000117
0.001643 -0.000712
0.008165 -0.003567
0.032589 -0.014301
0.100184 -0.044755
0.224203 -0.100866
0.341144 -0.149497
0.325598 -0.114591
0.161457 0.091876
0.033733 0.340459
0.002162 0.404567
0.000019 0.243599
-0.000027 0.078001
-0.000019 0.010048
******************************************************************************
/Ba.ANO-DK3.Tsuchiya.27s23p15d.6s4p2d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BARIUM: Ba *
* ========== *
* Reference state: *
* The atomic ground state, Ba(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 56
* s-type functions
27 6
231733380 353318270 646772800 135837760 34276864. 9784192.6 2982864.2 959158.84
333161.30 121451.51 45954.089 18125.830 7439.6235 3132.3450 1344.2693 591.89171
268.68156 107.92889 49.008609 18.756479 9.6247157 3.5941872 1.8128841 0.5036928
0.2402973 0.0471019 0.0203239
0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000010 -0.000003 0.000002 0.000001 0.000000 0.000000
0.000031 -0.000011 0.000005 0.000002 0.000001 0.000000
0.000085 -0.000030 0.000013 0.000006 0.000003 0.000001
0.000201 -0.000071 0.000032 0.000015 0.000006 0.000002
0.000455 -0.000160 0.000072 0.000034 0.000013 0.000004
0.001023 -0.000360 0.000163 0.000076 0.000030 0.000008
0.002181 -0.000770 0.000349 0.000162 0.000064 0.000018
0.004477 -0.001583 0.000718 0.000334 0.000131 0.000037
0.009331 -0.003335 0.001512 0.000704 0.000277 0.000077
0.019485 -0.007003 0.003187 0.001484 0.000584 0.000163
0.040566 -0.015000 0.006823 0.003183 0.001255 0.000350
0.084811 -0.032107 0.014756 0.006879 0.002707 0.000756
0.172360 -0.070840 0.032681 0.015307 0.006042 0.001683
0.301772 -0.138849 0.066027 0.030972 0.012198 0.003408
0.349950 -0.214264 0.104932 0.049930 0.019796 0.005511
0.182987 -0.088010 0.046249 0.021760 0.008494 0.002399
0.019471 0.465201 -0.357239 -0.185160 -0.074370 -0.020885
-0.002491 0.604242 -0.626192 -0.359591 -0.149010 -0.041665
0.001171 0.114265 0.373726 0.315942 0.143972 0.040367
-0.000787 -0.022209 0.863919 0.996293 0.477866 0.138516
0.000381 0.008138 0.126402 -0.500885 -0.342687 -0.106729
-0.000200 -0.004221 -0.021125 -0.906184 -0.840048 -0.264257
0.000072 0.001440 0.005750 -0.067344 0.705762 0.281828
-0.000039 -0.000760 -0.002996 0.018468 0.642178 0.460423
0.000011 0.000209 0.000785 -0.004027 0.022862 -0.667151
-0.000005 -0.000097 -0.000365 0.001818 -0.007108 -0.539759
* p-type functions
23 4
52412462. 7172194.2 1489778.6 380427.65 112665.47 37747.242 14038.281 5684.6149
2475.6452 1142.1328 553.05758 279.37904 145.42437 77.342909 41.441118 22.071772
11.968891 6.3973447 3.2435863 1.6194795 0.6766365 0.3062307 0.1262726
0.000003 -0.000001 -0.000001 -0.000000
0.000010 -0.000005 -0.000002 -0.000001
0.000029 -0.000014 -0.000006 -0.000002
0.000081 -0.000038 -0.000017 -0.000006
0.000222 -0.000106 -0.000048 -0.000017
0.000616 -0.000295 -0.000134 -0.000048
0.001741 -0.000836 -0.000381 -0.000137
0.005002 -0.002414 -0.001102 -0.000393
0.014256 -0.006943 -0.003172 -0.001138
0.039094 -0.019342 -0.008871 -0.003167
0.096202 -0.048965 -0.022573 -0.008120
0.197622 -0.104856 -0.048821 -0.017458
0.311686 -0.174648 -0.082309 -0.029825
0.321036 -0.173587 -0.080859 -0.028593
0.171080 0.039683 0.039850 0.014984
0.032684 0.401785 0.270939 0.106689
0.001380 0.481154 0.372521 0.143325
0.000024 0.184328 -0.085476 -0.053031
-0.000115 0.016600 -0.620227 -0.341984
-0.000029 0.000833 -0.438713 -0.245497
0.000000 -0.000092 -0.054679 0.400344
-0.000001 0.000028 0.004134 0.631527
0.000000 -0.000008 -0.001003 0.182769
* d-type functions
15 2
17086.789 3892.7145 1234.8634 481.59603 213.19864 100.86916 49.953994 25.455172
13.408888 7.2160589 3.8636778 2.0773504 1.1422155 0.6555712 0.3380236
0.000023 -0.000010
0.000227 -0.000101
0.001629 -0.000722
0.008584 -0.003839
0.034505 -0.015500
0.106562 -0.048793
0.238158 -0.109614
0.356276 -0.159141
0.317183 -0.103625
0.140337 0.134282
0.025566 0.378340
0.000761 0.392281
0.000252 0.195754
-0.000150 0.058494
0.000012 0.008497
******************************************************************************
/La.ANO-DK3.Tsuchiya.27s23p15d.6s4p3d.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* LANTHANUM: La *
* ============= *
* Reference state: *
* The atomic ground state, La(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 57
* s-type functions
27 6
611930830 518458560 698010370 132736840 34486860. 10307668. 3126343.0 988865.12
332976.59 121058.41 46349.242 18441.072 7556.8870 3165.2360 1356.7040 597.67854
271.38582 111.61606 50.909647 19.859904 10.201197 3.8668523 1.9737859 0.6007687
0.2887733 0.0507477 0.0208108
0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000010 -0.000003 0.000002 0.000001 0.000000 -0.000000
0.000035 -0.000012 0.000006 0.000003 0.000001 -0.000000
0.000094 -0.000033 0.000015 0.000007 0.000003 -0.000001
0.000203 -0.000072 0.000032 0.000015 0.000006 -0.000002
0.000462 -0.000163 0.000074 0.000035 0.000014 -0.000004
0.001060 -0.000374 0.000170 0.000080 0.000032 -0.000009
0.002322 -0.000823 0.000374 0.000176 0.000071 -0.000021
0.004835 -0.001717 0.000782 0.000367 0.000149 -0.000043
0.009779 -0.003510 0.001597 0.000751 0.000305 -0.000088
0.020112 -0.007267 0.003319 0.001560 0.000633 -0.000183
0.041738 -0.015498 0.007077 0.003332 0.001355 -0.000392
0.087794 -0.033471 0.015439 0.007266 0.002948 -0.000854
0.177540 -0.073421 0.034028 0.016085 0.006550 -0.001894
0.305902 -0.142518 0.068080 0.032255 0.013093 -0.003794
0.347256 -0.214427 0.105642 0.050744 0.020774 -0.006008
0.173722 -0.078243 0.040924 0.019392 0.007730 -0.002255
0.017000 0.469604 -0.363066 -0.190461 -0.078823 0.022938
-0.001633 0.597345 -0.624502 -0.362705 -0.155628 0.045291
0.000683 0.113491 0.363639 0.309834 0.147258 -0.043252
-0.000465 -0.020623 0.870737 1.017059 0.503478 -0.151195
0.000228 0.007782 0.134525 -0.470192 -0.329093 0.105627
-0.000121 -0.004179 -0.022986 -0.932462 -0.913203 0.304650
0.000044 0.001450 0.006395 -0.073914 0.630405 -0.274879
-0.000022 -0.000699 -0.003038 0.016225 0.744041 -0.495038
0.000005 0.000163 0.000667 -0.002902 0.029297 0.776197
-0.000002 -0.000076 -0.000309 0.001300 -0.009639 0.428429
* p-type functions
23 4
50400664. 7193204.0 1491876.8 382082.45 113298.34 37981.497 14101.175 5698.3906
2477.1636 1141.5298 552.84412 279.02807 145.18431 77.477249 41.810393 22.271866
12.080507 6.4545360 3.3218938 1.6873198 0.7412582 0.3405809 0.1410467
0.000003 -0.000002 -0.000001 -0.000000
0.000010 -0.000005 -0.000002 -0.000001
0.000031 -0.000015 -0.000007 -0.000003
0.000086 -0.000041 -0.000019 -0.000007
0.000238 -0.000114 -0.000053 -0.000020
0.000659 -0.000317 -0.000146 -0.000054
0.001864 -0.000900 -0.000415 -0.000155
0.005348 -0.002595 -0.001198 -0.000445
0.015229 -0.007457 -0.003449 -0.001289
0.041539 -0.020684 -0.009597 -0.003569
0.101388 -0.051955 -0.024268 -0.009091
0.206151 -0.110312 -0.051979 -0.019364
0.317248 -0.179078 -0.085618 -0.032322
0.312860 -0.167084 -0.077996 -0.028639
0.159994 0.058836 0.051200 0.020077
0.029476 0.421610 0.292735 0.120669
0.000790 0.469994 0.365247 0.146050
0.000152 0.165718 -0.126347 -0.075949
-0.000193 0.013427 -0.629130 -0.369956
0.000012 0.000966 -0.408695 -0.237292
-0.000015 -0.000181 -0.049014 0.432406
0.000006 0.000053 0.002309 0.625932
-0.000002 -0.000016 -0.000553 0.168753
* d-type functions
15 3
8434.6934 2744.8862 1259.2925 537.20066 231.12971 105.31172 50.906060 25.349935
12.858561 6.4407130 3.1373651 1.4741848 0.6201100 0.2300897 0.0763595
0.000072 -0.000032 0.000008
0.000315 -0.000144 0.000036
0.001349 -0.000607 0.000154
0.007579 -0.003470 0.000881
0.034177 -0.015662 0.003972
0.111518 -0.052261 0.013304
0.252340 -0.118496 0.030145
0.378690 -0.172582 0.043818
0.321306 -0.085047 0.018240
0.112193 0.245911 -0.076295
0.008999 0.506689 -0.153620
0.000374 0.346769 -0.070646
-0.000192 0.063002 0.276912
0.000049 -0.000801 0.563164
-0.000017 0.000620 0.376120
******************************************************************************
/Ce.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CERIUM: Ce *
* ========== *
* Reference state: *
* The atomic ground state, Ce(1G) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 58
* s-type functions
27 6
340027730 368218550 633062420 135930590 33661849. 9454645.5 2943490.7 984448.48
347440.49 127846.12 48945.120 19242.127 7793.9669 3263.9051 1405.7617 624.32795
286.05480 117.42270 53.713756 21.268210 10.898494 4.1719807 2.1176082 0.6184811
0.2982494 0.0562981 0.0240441
0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000012 -0.000004 0.000002 0.000001 0.000000 -0.000000
0.000036 -0.000013 0.000006 0.000003 0.000001 -0.000000
0.000097 -0.000034 0.000016 0.000007 0.000003 -0.000001
0.000236 -0.000084 0.000038 0.000018 0.000007 -0.000002
0.000528 -0.000187 0.000085 0.000040 0.000016 -0.000005
0.001127 -0.000400 0.000182 0.000086 0.000035 -0.000010
0.002341 -0.000833 0.000380 0.000179 0.000073 -0.000021
0.004822 -0.001720 0.000785 0.000371 0.000150 -0.000043
0.009857 -0.003552 0.001622 0.000766 0.000311 -0.000088
0.020355 -0.007385 0.003384 0.001598 0.000647 -0.000184
0.042910 -0.015998 0.007336 0.003469 0.001407 -0.000399
0.089635 -0.034354 0.015895 0.007518 0.003043 -0.000864
0.178422 -0.074186 0.034540 0.016400 0.006663 -0.001889
0.303616 -0.142066 0.068060 0.032415 0.013129 -0.003732
0.342637 -0.211628 0.104763 0.050529 0.020638 -0.005847
0.176073 -0.080629 0.041803 0.019983 0.007962 -0.002288
0.018827 0.460348 -0.355670 -0.187785 -0.077578 0.022167
-0.002193 0.601284 -0.631775 -0.368098 -0.157531 0.044877
0.001021 0.118646 0.331022 0.282234 0.133918 -0.038310
-0.000681 -0.019980 0.892313 1.042976 0.515322 -0.152066
0.000334 0.007486 0.143560 -0.426980 -0.300841 0.095753
-0.000175 -0.003895 -0.022747 -0.968708 -0.927549 0.300058
0.000064 0.001336 0.006317 -0.079540 0.644145 -0.268641
-0.000033 -0.000677 -0.003159 0.019902 0.719349 -0.485445
0.000008 0.000174 0.000766 -0.003977 0.029616 0.650264
-0.000004 -0.000081 -0.000357 0.001796 -0.009419 0.552129
* p-type functions
23 4
49656588. 7195682.2 1503242.3 381188.93 113302.73 38093.303 14078.256 5704.8089
2477.8324 1140.9415 553.10796 278.88026 145.20820 77.499776 41.795282 22.298162
12.099286 6.4633354 3.3301176 1.6913757 0.7489175 0.3406631 0.1403543
0.000003 -0.000002 -0.000001 -0.000000
0.000011 -0.000005 -0.000003 -0.000001
0.000033 -0.000016 -0.000007 -0.000003
0.000094 -0.000045 -0.000021 -0.000008
0.000255 -0.000123 -0.000057 -0.000021
0.000709 -0.000342 -0.000159 -0.000059
0.002003 -0.000972 -0.000451 -0.000167
0.005695 -0.002778 -0.001289 -0.000477
0.016275 -0.008013 -0.003729 -0.001387
0.043992 -0.022040 -0.010285 -0.003807
0.106640 -0.055031 -0.025873 -0.009649
0.214299 -0.115581 -0.054802 -0.020323
0.322000 -0.183153 -0.088214 -0.033167
0.307204 -0.160707 -0.074614 -0.027150
0.148384 0.082466 0.065715 0.025599
0.024999 0.443670 0.314485 0.129527
0.000628 0.453580 0.350253 0.138094
0.000071 0.145426 -0.178728 -0.100771
-0.000158 0.010570 -0.640520 -0.380905
0.000005 0.000842 -0.369782 -0.199502
-0.000010 -0.000157 -0.039278 0.466200
0.000004 0.000042 0.001280 0.606469
-0.000001 -0.000012 -0.000302 0.150074
* d-type functions
15 3
8587.1753 2529.4137 1339.3875 545.96423 230.85975 105.35430 50.954813 25.360260
12.871011 6.4460893 3.1430631 1.4712040 0.6038934 0.2290571 0.0790965
0.000087 -0.000039 0.000010
0.000353 -0.000164 0.000044
0.001277 -0.000579 0.000152
0.008382 -0.003878 0.001033
0.037091 -0.017172 0.004544
0.118640 -0.056256 0.015020
0.263782 -0.124978 0.033147
0.384388 -0.176072 0.046996
0.307875 -0.067409 0.013064
0.098910 0.276307 -0.088136
0.006856 0.510238 -0.165818
0.000397 0.320466 -0.045323
-0.000168 0.050659 0.326573
0.000061 -0.001374 0.554935
-0.000014 0.000644 0.321940
* f-type functions
10 1
375.91040 129.80203 56.167429 26.239296 12.591573 6.1042442 2.8869783 1.3071566
0.5512438 0.2055045
-0.000285
-0.002443
-0.012693
-0.044196
-0.119938
-0.237783
-0.336731
-0.343724
-0.241027
-0.093665
******************************************************************************
/Pr.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PRASEODYMIUM: Pr *
* ================ *
* Reference state: *
* The atomic ground state, Pr(4I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 59
* s-type functions
27 6
492307650 387898820 593188150 125405350 32524318. 9529220.5 2961565.0 983528.23
349225.38 128938.90 49198.751 19315.976 7811.2677 3269.5886 1408.7527 624.17113
285.32902 119.50661 54.804971 21.557200 11.085975 4.1973320 2.1111952 0.5917952
0.2754822 0.0500253 0.0213680
0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000014 -0.000005 0.000002 0.000001 0.000000 0.000000
0.000042 -0.000015 0.000007 0.000003 0.000001 0.000000
0.000108 -0.000038 0.000017 0.000008 0.000003 0.000001
0.000247 -0.000088 0.000040 0.000019 0.000008 0.000002
0.000550 -0.000196 0.000090 0.000042 0.000017 0.000004
0.001203 -0.000429 0.000196 0.000093 0.000036 0.000010
0.002481 -0.000887 0.000406 0.000192 0.000075 0.000020
0.005039 -0.001805 0.000827 0.000391 0.000153 0.000041
0.010343 -0.003743 0.001715 0.000811 0.000319 0.000085
0.021367 -0.007794 0.003585 0.001693 0.000665 0.000178
0.044833 -0.016801 0.007728 0.003659 0.001440 0.000385
0.093330 -0.036032 0.016745 0.007922 0.003112 0.000833
0.183843 -0.077055 0.035998 0.017124 0.006746 0.001801
0.308861 -0.146420 0.070585 0.033610 0.013218 0.003539
0.340435 -0.212941 0.105792 0.051221 0.020274 0.005408
0.164027 -0.065216 0.033849 0.015760 0.006099 0.001660
0.015506 0.475961 -0.374329 -0.197639 -0.079411 -0.021371
-0.001300 0.588940 -0.621100 -0.365702 -0.151574 -0.040623
0.000509 0.110374 0.383848 0.338670 0.154458 0.041579
-0.000346 -0.019483 0.863119 1.010462 0.486727 0.135018
0.000161 0.006959 0.127121 -0.528348 -0.368997 -0.109392
-0.000079 -0.003535 -0.020515 -0.895940 -0.823461 -0.247662
0.000027 0.001153 0.005440 -0.064002 0.710549 0.267973
-0.000014 -0.000579 -0.002702 0.016273 0.639346 0.437480
0.000004 0.000155 0.000690 -0.003477 0.021520 -0.689315
-0.000002 -0.000074 -0.000328 0.001611 -0.007076 -0.502828
* p-type functions
23 4
51093673. 7215046.2 1489055.6 383792.55 113728.72 38075.062 14131.287 5703.3863
2477.8855 1141.8199 552.68940 278.70202 145.16744 77.462378 41.758039 22.346049
12.160891 6.5240612 3.3796572 1.7169726 0.7507357 0.3385935 0.1399502
0.000004 -0.000002 -0.000001 -0.000000
0.000012 -0.000006 -0.000003 -0.000001
0.000036 -0.000017 -0.000008 -0.000003
0.000100 -0.000048 -0.000022 -0.000008
0.000275 -0.000133 -0.000062 -0.000022
0.000758 -0.000368 -0.000171 -0.000061
0.002138 -0.001042 -0.000483 -0.000172
0.006109 -0.002995 -0.001390 -0.000493
0.017271 -0.008549 -0.003981 -0.001417
0.046617 -0.023497 -0.010971 -0.003889
0.112244 -0.058323 -0.027451 -0.009802
0.222128 -0.120757 -0.057313 -0.020354
0.326755 -0.187165 -0.090294 -0.032510
0.300577 -0.153020 -0.070094 -0.024306
0.137002 0.107040 0.080798 0.030097
0.020893 0.461690 0.331807 0.130956
0.000651 0.434124 0.328612 0.122394
-0.000063 0.128928 -0.217840 -0.113628
-0.000085 0.009013 -0.633383 -0.359204
-0.000023 0.000777 -0.350549 -0.171287
0.000002 -0.000102 -0.036875 0.438748
-0.000001 0.000030 0.001374 0.602000
0.000000 -0.000007 -0.000358 0.168615
* d-type functions
15 2
12713.148 3354.1165 1220.7718 523.04242 247.30016 124.14225 64.954192 34.766164
18.896568 10.329810 5.5740750 2.9513049 1.5332733 0.7578795 0.3116992
0.000047 -0.000021
0.000349 -0.000160
0.001938 -0.000888
0.008656 -0.003990
0.030963 -0.014375
0.088375 -0.041643
0.194728 -0.092879
0.312688 -0.145976
0.337285 -0.137655
0.198060 0.045934
0.050392 0.327285
0.003642 0.437620
0.000252 0.268623
-0.000034 0.068752
0.000010 0.004118
* f-type functions
10 1
382.58496 133.69373 56.360841 26.158584 12.665608 6.1921268 2.9282665 1.3081764
0.5360749 0.1932225
-0.000293
-0.002606
-0.014127
-0.047662
-0.124264
-0.238850
-0.334781
-0.343636
-0.243982
-0.097749
******************************************************************************
/Nd.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NEODIUM: Nd *
* =========== *
* Reference state: *
* The atomic ground state, Nd(5I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 60
* s-type functions
27 6
290954640 354742480 626604150 132478650 32558625. 9188110.9 2931551.7 1000868.8
353897.74 130371.14 49842.271 19521.555 7851.0058 3273.0637 1410.2050 626.66120
287.53121 122.76019 56.635177 22.562431 11.584069 4.4274956 2.2154057 0.6228490
0.2881451 0.0501625 0.0213500
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000014 -0.000005 0.000002 0.000001 0.000000 -0.000000
0.000042 -0.000015 0.000007 0.000003 0.000001 -0.000000
0.000113 -0.000041 0.000019 0.000009 0.000003 -0.000001
0.000275 -0.000098 0.000045 0.000021 0.000008 -0.000002
0.000602 -0.000215 0.000099 0.000047 0.000018 -0.000005
0.001240 -0.000443 0.000204 0.000097 0.000038 -0.000010
0.002574 -0.000924 0.000424 0.000201 0.000079 -0.000021
0.005310 -0.001911 0.000879 0.000416 0.000163 -0.000043
0.010783 -0.003919 0.001801 0.000855 0.000335 -0.000088
0.022204 -0.008141 0.003756 0.001781 0.000698 -0.000184
0.046730 -0.017595 0.008123 0.003860 0.001514 -0.000400
0.097267 -0.037825 0.017638 0.008375 0.003281 -0.000867
0.189973 -0.080255 0.037657 0.017983 0.007064 -0.001863
0.312949 -0.150350 0.072808 0.034804 0.013649 -0.003610
0.335125 -0.211796 0.105820 0.051476 0.020320 -0.005355
0.154440 -0.052881 0.026772 0.012221 0.004668 -0.001262
0.013581 0.481722 -0.382260 -0.202931 -0.081332 0.021623
-0.000816 0.580137 -0.616515 -0.365644 -0.151258 0.040055
0.000248 0.108234 0.389841 0.347200 0.158067 -0.042079
-0.000179 -0.018237 0.861662 1.014337 0.487553 -0.133495
0.000080 0.006485 0.126036 -0.534292 -0.372085 0.108555
-0.000036 -0.003251 -0.019230 -0.895983 -0.819731 0.243509
0.000012 0.001049 0.005063 -0.063301 0.701359 -0.259904
-0.000006 -0.000517 -0.002468 0.015621 0.646988 -0.432751
0.000002 0.000135 0.000614 -0.003262 0.021928 0.710389
-0.000001 -0.000065 -0.000296 0.001531 -0.007469 0.475932
* p-type functions
23 4
48217378. 7261355.2 1507340.1 382356.30 113813.77 38195.061 14131.438 5704.2242
2478.1889 1142.2855 552.55985 278.45795 145.26851 77.536685 41.634185 22.368480
12.189504 6.5377726 3.3940219 1.7295041 0.7537937 0.3388782 0.1396077
0.000004 -0.000002 -0.000001 -0.000000
0.000013 -0.000006 -0.000003 -0.000001
0.000039 -0.000019 -0.000009 -0.000003
0.000108 -0.000052 -0.000024 -0.000009
0.000293 -0.000143 -0.000066 -0.000023
0.000812 -0.000396 -0.000184 -0.000065
0.002291 -0.001121 -0.000523 -0.000185
0.006514 -0.003209 -0.001496 -0.000527
0.018356 -0.009134 -0.004273 -0.001513
0.049269 -0.024973 -0.011715 -0.004130
0.117965 -0.061720 -0.029195 -0.010371
0.229926 -0.125903 -0.060069 -0.021213
0.329865 -0.190264 -0.092281 -0.033069
0.294316 -0.144446 -0.065327 -0.022352
0.126522 0.132348 0.097227 0.035982
0.016821 0.477759 0.349500 0.137761
0.000899 0.414311 0.305859 0.111088
-0.000297 0.112733 -0.264831 -0.134122
0.000036 0.007142 -0.631570 -0.362327
-0.000072 0.000718 -0.319227 -0.137274
0.000023 -0.000096 -0.031141 0.463293
-0.000010 0.000029 0.001230 0.584426
0.000003 -0.000006 -0.000312 0.153167
* d-type functions
15 2
12677.919 3346.8628 1219.5618 523.06807 247.31472 124.13536 64.965013 34.760943
18.905104 10.333931 5.5709417 2.9519905 1.5328380 0.7557562 0.3059887
0.000052 -0.000024
0.000383 -0.000177
0.002114 -0.000977
0.009388 -0.004363
0.033356 -0.015612
0.094227 -0.044824
0.204183 -0.098112
0.320731 -0.150596
0.332357 -0.131622
0.183771 0.069877
0.043045 0.347610
0.002803 0.431362
0.000262 0.247821
-0.000022 0.058699
0.000012 0.003220
* f-type functions
10 1
379.59709 131.09244 56.143064 26.350663 12.769647 6.2466792 2.9709753 1.3491672
0.5668657 0.2081914
-0.000354
-0.003128
-0.015854
-0.052629
-0.135631
-0.251103
-0.336194
-0.328872
-0.228627
-0.090994
******************************************************************************
/Pm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PROMETHIUM: Pm *
* ============== *
* Reference state: *
* The atomic ground state, Pm(6H) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 61
* s-type functions
27 6
692309580 417829390 556706490 118949840 33354640. 9463646.5 2914640.7 997515.35
358789.16 132751.53 50422.403 19620.511 7884.2289 3282.4340 1412.9422 628.55151
289.14278 125.15307 58.008532 23.250915 11.974734 4.7467597 2.3444303 0.6746421
0.3114524 0.0538079 0.0235829
0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 0.000000 -0.000000
0.000052 -0.000019 0.000009 0.000004 0.000002 -0.000000
0.000120 -0.000043 0.000020 0.000009 0.000004 -0.000001
0.000271 -0.000097 0.000045 0.000021 0.000008 -0.000002
0.000647 -0.000232 0.000107 0.000051 0.000020 -0.000005
0.001343 -0.000482 0.000222 0.000106 0.000041 -0.000011
0.002686 -0.000968 0.000446 0.000212 0.000083 -0.000022
0.005484 -0.001982 0.000914 0.000435 0.000170 -0.000044
0.011226 -0.004097 0.001889 0.000899 0.000351 -0.000092
0.023305 -0.008588 0.003975 0.001891 0.000739 -0.000193
0.048803 -0.018472 0.008556 0.004079 0.001596 -0.000417
0.100796 -0.039473 0.018472 0.008802 0.003438 -0.000900
0.195752 -0.083369 0.039269 0.018813 0.007370 -0.001923
0.317254 -0.154349 0.075108 0.036049 0.014091 -0.003692
0.330007 -0.210833 0.105825 0.051655 0.020353 -0.005302
0.144826 -0.038528 0.018575 0.008183 0.003011 -0.000832
0.011772 0.492695 -0.396217 -0.211865 -0.084625 0.022305
-0.000508 0.567737 -0.606994 -0.362257 -0.149829 0.039186
0.000098 0.103000 0.417961 0.374122 0.170774 -0.044782
-0.000089 -0.017535 0.841226 1.007667 0.482521 -0.131273
0.000038 0.006230 0.121537 -0.529702 -0.360743 0.105016
-0.000014 -0.003007 -0.015081 -0.910278 -0.834032 0.242925
0.000005 0.000978 0.004074 -0.066465 0.645541 -0.226235
-0.000003 -0.000474 -0.001952 0.015570 0.698496 -0.453878
0.000001 0.000126 0.000488 -0.003290 0.027890 0.626665
-0.000000 -0.000062 -0.000240 0.001580 -0.009914 0.552601
* p-type functions
23 4
51833132. 7368413.5 1523896.6 388215.76 114993.15 38394.735 14203.400 5729.2780
2483.5172 1142.6786 552.74934 278.70834 145.34124 77.645304 41.946785 22.692210
12.434808 6.6594496 3.4879427 1.7846806 0.8010947 0.3626847 0.1508813
0.000004 -0.000002 -0.000001 -0.000000
0.000014 -0.000007 -0.000003 -0.000001
0.000041 -0.000020 -0.000009 -0.000003
0.000114 -0.000056 -0.000026 -0.000009
0.000314 -0.000153 -0.000072 -0.000025
0.000867 -0.000425 -0.000198 -0.000070
0.002433 -0.001196 -0.000560 -0.000197
0.006918 -0.003424 -0.001603 -0.000562
0.019491 -0.009746 -0.004579 -0.001612
0.052091 -0.026559 -0.012511 -0.004389
0.123384 -0.064956 -0.030873 -0.010899
0.237447 -0.131022 -0.062796 -0.022078
0.333556 -0.193311 -0.094237 -0.033543
0.285358 -0.134746 -0.059826 -0.020295
0.116524 0.152090 0.109844 0.040677
0.015053 0.483334 0.359624 0.140867
0.000644 0.400489 0.286769 0.102793
-0.000193 0.104840 -0.287389 -0.145574
-0.000020 0.005638 -0.625275 -0.355732
-0.000043 0.000996 -0.305356 -0.130410
0.000012 -0.000206 -0.029498 0.444510
-0.000005 0.000074 0.000412 0.586875
0.000001 -0.000018 -0.000142 0.170474
* d-type functions
15 2
12635.104 3337.5861 1218.2956 523.22078 247.29887 124.13041 64.977687 34.753801
18.915051 10.335007 5.5679225 2.9529940 1.5310765 0.7531175 0.3023149
0.000057 -0.000026
0.000420 -0.000195
0.002301 -0.001070
0.010160 -0.004759
0.035884 -0.016920
0.100221 -0.048094
0.213677 -0.103347
0.328101 -0.154772
0.326232 -0.124065
0.169952 0.094135
0.036529 0.365334
0.002252 0.423165
0.000235 0.228245
0.000001 0.049901
0.000010 0.002599
* f-type functions
10 1
378.49549 130.79325 56.126261 26.353649 12.791656 6.2571624 2.9759757 1.3499838
0.5685309 0.2111742
-0.000410
-0.003588
-0.017866
-0.058392
-0.147235
-0.263028
-0.339908
-0.319389
-0.211949
-0.080362
******************************************************************************
/Sm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* SAMARIUM: Sm *
* ============ *
* Reference state: *
* The atomic ground state, Sm(7F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 62
* s-type functions
27 6
419985630 459410550 753039310 157767800 39364524. 11131390. 3423497.3 1127469.8
393826.72 145651.22 56081.151 22223.641 9070.9666 3800.6495 1630.1057 719.03282
327.62992 135.74405 62.190130 24.514689 12.662047 4.8593173 2.4220756 0.6773245
0.3093579 0.0527793 0.0222460
0.000004 -0.000001 0.000001 0.000000 0.000000 0.000000
0.000014 -0.000005 0.000002 0.000001 0.000000 -0.000000
0.000043 -0.000016 0.000007 0.000003 0.000001 -0.000000
0.000113 -0.000041 0.000019 0.000009 0.000003 -0.000001
0.000270 -0.000097 0.000045 0.000021 0.000008 -0.000002
0.000604 -0.000218 0.000100 0.000048 0.000019 -0.000005
0.001300 -0.000469 0.000216 0.000103 0.000040 -0.000010
0.002706 -0.000979 0.000452 0.000216 0.000084 -0.000022
0.005477 -0.001987 0.000919 0.000438 0.000171 -0.000044
0.010908 -0.003999 0.001849 0.000883 0.000344 -0.000089
0.022078 -0.008155 0.003786 0.001806 0.000703 -0.000182
0.045099 -0.017122 0.007950 0.003802 0.001482 -0.000383
0.091977 -0.035915 0.016845 0.008047 0.003132 -0.000810
0.180380 -0.076353 0.036002 0.017296 0.006749 -0.001742
0.304247 -0.144650 0.070304 0.033800 0.013170 -0.003409
0.341418 -0.212137 0.106205 0.051929 0.020354 -0.005250
0.172223 -0.070718 0.036526 0.017162 0.006598 -0.001731
0.017820 0.469795 -0.373990 -0.199885 -0.079642 0.020717
-0.001824 0.592974 -0.629323 -0.375701 -0.154325 0.040004
0.000806 0.113090 0.386829 0.353683 0.160331 -0.041791
-0.000537 -0.020248 0.863124 1.019071 0.487101 -0.130405
0.000250 0.007137 0.126094 -0.548177 -0.381548 0.108546
-0.000123 -0.003514 -0.018797 -0.889272 -0.803853 0.233035
0.000041 0.001117 0.004892 -0.061592 0.702406 -0.251842
-0.000021 -0.000544 -0.002353 0.015016 0.641849 -0.422333
0.000005 0.000142 0.000585 -0.003148 0.021349 0.703128
-0.000003 -0.000069 -0.000282 0.001482 -0.007295 0.477975
* p-type functions
23 4
51833132. 7387198.9 1527739.8 389079.12 115150.05 38447.979 14216.709 5732.2363
2484.3655 1142.6487 552.73574 278.63778 145.24812 77.646235 41.975876 22.717827
12.413124 6.6771692 3.4902043 1.7886776 0.8091375 0.3660366 0.1513457
0.000005 -0.000002 -0.000001 -0.000000
0.000015 -0.000007 -0.000003 -0.000001
0.000044 -0.000022 -0.000010 -0.000003
0.000123 -0.000060 -0.000028 -0.000010
0.000336 -0.000165 -0.000077 -0.000027
0.000926 -0.000456 -0.000214 -0.000074
0.002596 -0.001282 -0.000602 -0.000210
0.007363 -0.003661 -0.001720 -0.000599
0.020674 -0.010387 -0.004896 -0.001713
0.054986 -0.028192 -0.013335 -0.004651
0.129056 -0.068369 -0.032615 -0.011442
0.245321 -0.136356 -0.065674 -0.022959
0.336467 -0.195886 -0.095786 -0.033875
0.276624 -0.123827 -0.053786 -0.017984
0.106999 0.176559 0.126695 0.046772
0.012461 0.498058 0.375649 0.146405
0.000628 0.378649 0.259164 0.090036
-0.000261 0.089398 -0.332857 -0.165914
0.000020 0.005275 -0.618745 -0.354213
-0.000056 0.000535 -0.274803 -0.099013
0.000018 -0.000042 -0.024776 0.458245
-0.000007 0.000007 0.000187 0.575226
0.000002 -0.000000 -0.000085 0.159842
* d-type functions
15 2
12216.870 3315.6361 1219.3760 522.94735 247.25139 124.15130 64.980980 34.756012
18.924652 10.328493 5.5671676 2.9537767 1.5212792 0.7454849 0.3671292
0.000065 -0.000030
0.000456 -0.000213
0.002498 -0.001168
0.011008 -0.005192
0.038479 -0.018263
0.106427 -0.051482
0.223127 -0.108510
0.334591 -0.158400
0.319400 -0.115038
0.156487 0.118410
0.030791 0.379974
0.001915 0.414543
0.000188 0.210659
0.000024 0.040181
0.000008 0.002810
* f-type functions
10 1
377.73288 130.12154 56.174664 26.353745 12.809689 6.2713685 2.9770012 1.3504876
0.5680585 0.2106025
-0.000476
-0.004100
-0.019920
-0.064621
-0.158299
-0.274217
-0.342543
-0.309175
-0.197790
-0.069597
******************************************************************************
/Eu.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* EUROPIUM: Eu *
* ============ *
* Reference state: *
* The atomic ground state, Eu(8S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 63
* s-type functions
27 6
417539200 433170720 729478250 158296650 39990152. 11163095. 3437222.8 1136301.6
395605.22 146451.77 56443.635 22455.761 9165.8731 3816.1544 1630.9487 719.13229
327.90922 139.55141 64.324029 25.733026 13.290671 5.1892966 2.5674576 0.6914512
0.3144546 0.0541050 0.0224368
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 0.000000 0.000000
0.000046 -0.000017 0.000008 0.000004 0.000001 0.000000
0.000118 -0.000043 0.000020 0.000010 0.000004 0.000001
0.000285 -0.000103 0.000048 0.000023 0.000009 0.000002
0.000645 -0.000233 0.000108 0.000052 0.000020 0.000005
0.001365 -0.000494 0.000229 0.000109 0.000042 0.000011
0.002851 -0.001036 0.000480 0.000229 0.000089 0.000023
0.005766 -0.002102 0.000975 0.000466 0.000181 0.000046
0.011414 -0.004201 0.001948 0.000932 0.000362 0.000092
0.022982 -0.008536 0.003974 0.001901 0.000737 0.000189
0.046507 -0.017736 0.008261 0.003960 0.001537 0.000393
0.095213 -0.037452 0.017619 0.008440 0.003272 0.000838
0.186608 -0.079508 0.037634 0.018126 0.007043 0.001801
0.309441 -0.149165 0.072795 0.035113 0.013631 0.003494
0.337774 -0.211601 0.106476 0.052210 0.020379 0.005206
0.161345 -0.058207 0.029357 0.013613 0.005190 0.001353
0.015124 0.474095 -0.380161 -0.204207 -0.081116 -0.020890
-0.000983 0.585221 -0.625270 -0.374815 -0.153334 -0.039365
0.000334 0.111926 0.383045 0.350710 0.158068 0.040823
-0.000231 -0.018923 0.865853 1.027674 0.489895 0.129709
0.000101 0.006580 0.129128 -0.521461 -0.362461 -0.101682
-0.000044 -0.003109 -0.017225 -0.915665 -0.811852 -0.232881
0.000014 0.000956 0.004419 -0.064942 0.718307 0.256684
-0.000007 -0.000474 -0.002174 0.017197 0.618448 0.409412
0.000002 0.000125 0.000547 -0.003699 0.018920 -0.707384
-0.000001 -0.000060 -0.000260 0.001724 -0.006221 -0.474038
* p-type functions
23 4
52080119. 7426973.5 1533746.7 390308.35 115417.93 38522.264 14239.528 5738.5665
2485.1756 1142.7122 552.65847 278.57730 145.26948 77.631138 41.915706 22.844802
12.537810 6.6693163 3.4870357 1.7790295 0.8203929 0.3709156 0.1538113
0.000005 -0.000002 -0.000001 -0.000000
0.000016 -0.000008 -0.000004 -0.000001
0.000047 -0.000023 -0.000011 -0.000004
0.000131 -0.000064 -0.000030 -0.000010
0.000359 -0.000177 -0.000083 -0.000029
0.000989 -0.000488 -0.000230 -0.000079
0.002765 -0.001371 -0.000646 -0.000224
0.007828 -0.003909 -0.001842 -0.000638
0.021912 -0.011063 -0.005232 -0.001817
0.057960 -0.029876 -0.014178 -0.004913
0.134903 -0.071916 -0.034441 -0.011995
0.252787 -0.141475 -0.068391 -0.023765
0.338594 -0.197935 -0.097157 -0.034094
0.268356 -0.111913 -0.046697 -0.015357
0.097552 0.201217 0.143298 0.052780
0.010100 0.501840 0.384917 0.148989
0.000706 0.361178 0.229829 0.077093
-0.000330 0.080106 -0.372044 -0.184919
0.000059 0.003107 -0.610675 -0.348678
-0.000069 0.000931 -0.244920 -0.070846
0.000025 -0.000224 -0.019523 0.468041
-0.000010 0.000079 -0.000460 0.563338
0.000003 -0.000019 0.000070 0.153948
* d-type functions
15 2
23454.048 5307.4341 1681.9736 647.36034 282.82798 133.85854 66.865751 34.395987
18.106742 9.5219755 4.9157870 2.4845815 1.1876889 0.4442238 0.3116910
0.000027 -0.000013
0.000243 -0.000114
0.001665 -0.000781
0.008859 -0.004198
0.035835 -0.017067
0.109203 -0.053105
0.241355 -0.117939
0.361552 -0.171435
0.318844 -0.097486
0.129212 0.193045
0.017140 0.446792
0.000938 0.384444
0.000042 0.134182
0.000071 0.012372
-0.000033 -0.001850
* f-type functions
10 1
383.60428 131.79513 56.259741 26.332277 12.927491 6.4360919 3.1366325 1.4670690
0.6327829 0.2374228
-0.000519
-0.004561
-0.022373
-0.070628
-0.165298
-0.272764
-0.330403
-0.299303
-0.197963
-0.073662
******************************************************************************
/Gd.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* GADOLINIUM: Gd *
* ============== *
* Reference state: *
* The atomic ground state, Gd(9D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 64
* s-type functions
27 6
370017210 442333740 736627460 157466940 39988049. 11295642. 3442911.2 1134401.6
396957.84 146564.47 56594.524 22562.053 9206.7332 3830.1031 1630.5186 716.19740
325.13703 141.13836 65.402596 26.424389 13.671169 5.3756862 2.6791504 0.7681474
0.3539498 0.0628750 0.0255543
0.000005 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 0.000000 0.000000
0.000049 -0.000018 0.000008 0.000004 0.000002 0.000000
0.000127 -0.000046 0.000021 0.000010 0.000004 0.000001
0.000300 -0.000109 0.000051 0.000024 0.000010 0.000003
0.000679 -0.000247 0.000115 0.000055 0.000022 0.000006
0.001459 -0.000531 0.000246 0.000118 0.000047 0.000013
0.003002 -0.001095 0.000509 0.000244 0.000097 0.000026
0.006061 -0.002219 0.001032 0.000496 0.000196 0.000053
0.012016 -0.004443 0.002066 0.000993 0.000393 0.000106
0.023935 -0.008937 0.004173 0.002005 0.000794 0.000213
0.048364 -0.018538 0.008659 0.004171 0.001653 0.000444
0.098466 -0.039003 0.018409 0.008859 0.003507 0.000942
0.192173 -0.082489 0.039170 0.018961 0.007524 0.002020
0.315592 -0.154094 0.075548 0.036615 0.014511 0.003901
0.334774 -0.211908 0.107052 0.052814 0.021062 0.005653
0.149620 -0.040738 0.019361 0.008459 0.003201 0.000873
0.011685 0.489851 -0.398831 -0.215715 -0.087519 -0.023626
-0.000095 0.568617 -0.611475 -0.370801 -0.155361 -0.041967
-0.000176 0.104290 0.415761 0.386391 0.178816 0.048838
0.000098 -0.017181 0.845728 1.012853 0.494223 0.137200
-0.000056 0.006020 0.124690 -0.550164 -0.389848 -0.114199
0.000034 -0.002929 -0.017308 -0.896312 -0.831704 -0.255124
-0.000012 0.000939 0.004631 -0.064144 0.707332 0.278362
0.000006 -0.000454 -0.002225 0.015375 0.650145 0.426377
-0.000002 0.000115 0.000536 -0.003120 0.022224 -0.708788
0.000001 -0.000053 -0.000248 0.001404 -0.006967 -0.481436
* p-type functions
23 4
52152768. 7440218.2 1535484.3 390559.57 115469.69 38541.383 14246.672 5740.2012
2485.2794 1142.7899 552.63076 278.51980 145.30926 77.642981 41.886077 22.880971
12.554862 6.6694959 3.4809842 1.7661486 0.8173020 0.3708105 0.1513552
0.000005 -0.000003 -0.000001 -0.000000
0.000017 -0.000008 -0.000004 -0.000001
0.000051 -0.000025 -0.000012 -0.000004
0.000141 -0.000069 -0.000033 -0.000012
0.000384 -0.000190 -0.000090 -0.000032
0.001056 -0.000523 -0.000248 -0.000088
0.002946 -0.001466 -0.000695 -0.000248
0.008318 -0.004171 -0.001978 -0.000706
0.023197 -0.011765 -0.005598 -0.002003
0.061007 -0.031611 -0.015100 -0.005392
0.140831 -0.075526 -0.036400 -0.013064
0.260087 -0.146548 -0.071361 -0.025554
0.339972 -0.199279 -0.098337 -0.035562
0.259693 -0.099326 -0.039519 -0.013103
0.088816 0.226396 0.161815 0.061572
0.008218 0.508532 0.396495 0.158749
0.000646 0.339798 0.197592 0.064418
-0.000335 0.068987 -0.414423 -0.212369
0.000061 0.002446 -0.602514 -0.364917
-0.000064 0.000746 -0.212369 -0.023814
0.000025 -0.000193 -0.013386 0.531663
-0.000009 0.000061 -0.000668 0.525615
0.000002 -0.000015 0.000157 0.110510
* d-type functions
15 3
19762.544 4952.9396 1693.2815 698.38712 305.48376 140.53492 67.860905 33.708372
17.123250 8.6140811 4.1984878 1.9508518 0.7805844 0.2816736 0.0905590
0.000036 -0.000017 0.000004
0.000285 -0.000136 0.000032
0.001625 -0.000769 0.000181
0.007971 -0.003825 0.000906
0.034451 -0.016560 0.003903
0.112753 -0.055488 0.013186
0.260362 -0.128479 0.030381
0.388508 -0.185068 0.043916
0.311225 -0.067811 0.011546
0.099097 0.288845 -0.082697
0.007480 0.511371 -0.146389
0.000580 0.311691 -0.033104
-0.000055 0.047270 0.299059
0.000053 -0.001331 0.542658
-0.000002 0.000664 0.379190
* f-type functions
10 1
383.57372 131.68830 56.216693 26.307294 12.948024 6.4445078 3.1334851 1.4695379
0.6527711 0.2616560
-0.000611
-0.005338
-0.025804
-0.080164
-0.182582
-0.292678
-0.340576
-0.280991
-0.157431
-0.045649
******************************************************************************
/Tb.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TERBIUM: Tb *
* =========== *
* Reference state: *
* The atomic ground state, Tb(6H) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 65
* s-type functions
27 6
493606400 592645830 100815740 204930140 49630464. 13544932. 4055933.8 1298688.6
439272.33 157245.31 59168.630 23125.261 9439.6358 4021.4097 1759.0605 786.87046
361.47966 151.76439 69.825610 27.831612 14.399732 5.5394069 2.7507356 0.7620653
0.3421758 0.0577364 0.0240791
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000014 -0.000005 0.000002 0.000001 0.000000 0.000000
0.000043 -0.000016 0.000007 0.000003 0.000001 0.000000
0.000117 -0.000043 0.000020 0.000010 0.000004 0.000001
0.000284 -0.000103 0.000048 0.000023 0.000009 0.000002
0.000647 -0.000236 0.000110 0.000053 0.000020 0.000005
0.001403 -0.000512 0.000238 0.000115 0.000044 0.000011
0.002971 -0.001089 0.000507 0.000244 0.000094 0.000024
0.006128 -0.002252 0.001050 0.000505 0.000195 0.000049
0.012326 -0.004577 0.002134 0.001027 0.000397 0.000100
0.024844 -0.009313 0.004359 0.002096 0.000809 0.000203
0.050137 -0.019327 0.009054 0.004364 0.001687 0.000423
0.098516 -0.039178 0.018545 0.008928 0.003448 0.000866
0.184278 -0.079516 0.037851 0.018340 0.007100 0.001779
0.300974 -0.145696 0.071531 0.034655 0.013398 0.003368
0.332639 -0.208137 0.105082 0.051858 0.020166 0.005049
0.167888 -0.062819 0.031785 0.014726 0.005595 0.001432
0.017650 0.468349 -0.378346 -0.204246 -0.080832 -0.020420
-0.001654 0.589770 -0.630598 -0.381319 -0.155469 -0.039119
0.000708 0.113866 0.386977 0.364907 0.164401 0.041596
-0.000465 -0.019620 0.866349 1.024695 0.486494 0.126337
0.000212 0.006809 0.126822 -0.565299 -0.393946 -0.108417
-0.000102 -0.003298 -0.018748 -0.879859 -0.782535 -0.219368
0.000033 0.001024 0.004819 -0.059520 0.708226 0.243270
-0.000017 -0.000493 -0.002291 0.014437 0.630766 0.407365
0.000004 0.000130 0.000578 -0.003084 0.020409 -0.675197
-0.000002 -0.000063 -0.000278 0.001451 -0.006889 -0.499841
* p-type functions
23 4
52333798. 7457206.0 1537804.8 390727.44 115481.08 38572.565 14259.328 5740.0579
2485.6897 1142.9397 552.53907 278.47833 145.29343 77.649292 41.847251 22.928841
12.598230 6.6886655 3.4919036 1.7678640 0.8198290 0.3700942 0.1528582
0.000005 -0.000003 -0.000001 -0.000000
0.000018 -0.000009 -0.000004 -0.000002
0.000054 -0.000027 -0.000013 -0.000004
0.000151 -0.000075 -0.000035 -0.000012
0.000411 -0.000204 -0.000096 -0.000033
0.001125 -0.000560 -0.000265 -0.000091
0.003137 -0.001568 -0.000743 -0.000255
0.008836 -0.004449 -0.002111 -0.000725
0.024516 -0.012492 -0.005946 -0.002047
0.064186 -0.033433 -0.015982 -0.005496
0.146828 -0.079220 -0.038209 -0.013197
0.267321 -0.151632 -0.073938 -0.025507
0.340924 -0.200232 -0.098755 -0.034340
0.250425 -0.085435 -0.031216 -0.009713
0.080683 0.251630 0.179790 0.066084
0.006471 0.511464 0.402357 0.154692
0.000698 0.318457 0.162227 0.047238
-0.000385 0.059832 -0.444549 -0.218963
0.000094 0.002012 -0.583988 -0.337721
-0.000076 0.000685 -0.194377 -0.006383
0.000030 -0.000160 -0.011994 0.501926
-0.000012 0.000056 -0.000775 0.528051
0.000003 -0.000012 0.000158 0.127747
* d-type functions
15 2
15348.021 3986.6409 1420.5545 596.17142 277.48593 137.68273 71.297139 37.819030
20.482492 11.127340 5.9959803 3.2176917 1.7116602 0.8791102 0.3777227
0.000059 -0.000028
0.000432 -0.000205
0.002437 -0.001158
0.011038 -0.005295
0.039445 -0.019036
0.110968 -0.054656
0.233978 -0.115694
0.345393 -0.165818
0.313200 -0.103726
0.140656 0.152766
0.024463 0.396331
0.001688 0.387754
0.000179 0.187539
0.000076 0.041688
0.000008 0.003035
* f-type functions
10 1
382.85976 131.39572 56.151133 26.289163 12.954128 6.4572824 3.1444537 1.4609985
0.6271388 0.2344312
-0.000662
-0.005740
-0.027246
-0.083387
-0.184615
-0.285181
-0.327463
-0.282904
-0.181036
-0.067821
******************************************************************************
/Dy.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* DYSPROSIUM: Dy *
* ============== *
* Reference state: *
* The atomic ground state, Dy(5I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 66
* s-type functions
27 6
672145020 607756840 944890800 208295630 51192202. 13811530. 4113756.0 1317149.8
443336.68 157879.93 59337.899 23240.251 9486.9961 4034.5400 1767.0468 792.34108
365.08060 155.18941 71.730390 28.704884 14.882839 5.8379975 2.8749545 0.7956706
0.3545239 0.0575934 0.0238119
0.000004 -0.000001 0.000001 0.000000 -0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 -0.000000 0.000000
0.000047 -0.000017 0.000008 0.000004 -0.000002 0.000000
0.000118 -0.000043 0.000020 0.000010 -0.000004 0.000001
0.000298 -0.000109 0.000051 0.000024 -0.000009 0.000002
0.000682 -0.000250 0.000117 0.000056 -0.000022 0.000005
0.001472 -0.000540 0.000252 0.000121 -0.000047 0.000012
0.003113 -0.001145 0.000535 0.000258 -0.000099 0.000025
0.006450 -0.002382 0.001113 0.000536 -0.000207 0.000051
0.012954 -0.004832 0.002259 0.001089 -0.000420 0.000104
0.025921 -0.009768 0.004585 0.002209 -0.000851 0.000211
0.051954 -0.020134 0.009459 0.004569 -0.001762 0.000438
0.101935 -0.040815 0.019377 0.009352 -0.003602 0.000896
0.189146 -0.082255 0.039281 0.019076 -0.007366 0.001829
0.303718 -0.148602 0.073251 0.035585 -0.013724 0.003417
0.328435 -0.207238 0.104994 0.051947 -0.020153 0.004998
0.159856 -0.051380 0.025168 0.011385 -0.004273 0.001088
0.015981 0.476023 -0.388446 -0.210736 0.083239 -0.020819
-0.001308 0.580598 -0.623116 -0.378502 0.154049 -0.038402
0.000525 0.110678 0.406111 0.384765 -0.173088 0.043443
-0.000353 -0.019374 0.852932 1.017847 -0.482611 0.124008
0.000159 0.006715 0.123414 -0.568633 0.393343 -0.106727
-0.000073 -0.003159 -0.016269 -0.884397 0.783817 -0.217848
0.000024 0.000968 0.004165 -0.059443 -0.703929 0.239697
-0.000012 -0.000459 -0.001950 0.014141 -0.634241 0.401525
0.000003 0.000119 0.000480 -0.002964 -0.019777 -0.703271
-0.000001 -0.000058 -0.000232 0.001405 0.006777 -0.467814
* p-type functions
23 4
52440248. 7469553.5 1541307.3 390397.57 115424.59 38636.406 14258.544 5741.1601
2486.0723 1142.9163 552.53606 278.40180 145.32206 77.666359 41.830357 22.958915
12.605134 6.6942933 3.4934723 1.7632603 0.8196638 0.3699807 0.1525006
0.000006 -0.000003 -0.000001 -0.000000
0.000020 -0.000010 -0.000005 -0.000002
0.000058 -0.000029 -0.000014 -0.000005
0.000162 -0.000080 -0.000038 -0.000013
0.000438 -0.000218 -0.000103 -0.000035
0.001198 -0.000598 -0.000284 -0.000097
0.003341 -0.001676 -0.000796 -0.000273
0.009364 -0.004734 -0.002253 -0.000770
0.025912 -0.013262 -0.006330 -0.002169
0.067421 -0.035296 -0.016927 -0.005795
0.152915 -0.082988 -0.040147 -0.013797
0.274351 -0.156625 -0.076673 -0.026337
0.341021 -0.200406 -0.098952 -0.034212
0.241200 -0.070955 -0.022634 -0.006635
0.072935 0.276546 0.198610 0.072906
0.005225 0.513236 0.407587 0.155848
0.000595 0.296960 0.125323 0.031207
-0.000345 0.050878 -0.476207 -0.233935
0.000076 0.001873 -0.565930 -0.328177
-0.000063 0.000489 -0.172719 0.023757
0.000025 -0.000092 -0.009472 0.513637
-0.000010 0.000030 -0.000817 0.511167
0.000002 -0.000006 0.000172 0.117363
* d-type functions
15 2
15533.206 4007.7213 1419.1338 595.80893 277.57910 137.68029 71.305743 37.813342
20.476260 11.125700 5.9868311 3.2165010 1.7146562 0.8813605 0.3769442
0.000063 -0.000030
0.000467 -0.000223
0.002646 -0.001264
0.011857 -0.005717
0.042093 -0.020428
0.117267 -0.058105
0.243014 -0.120689
0.350693 -0.168310
0.304262 -0.091911
0.128747 0.175839
0.020834 0.406214
0.001399 0.374669
0.000199 0.172786
0.000070 0.036713
0.000011 0.002644
* f-type functions
10 1
382.49412 131.23976 56.119260 26.280782 12.964015 6.4603455 3.1471031 1.4636831
0.6296336 0.2356707
0.000745
0.006402
0.029892
0.090125
0.194217
0.290897
0.324522
0.273874
0.172995
0.064568
******************************************************************************
/Ho.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* HOLMIUM: Ho *
* =========== *
* Reference state: *
* The atomic ground state, Ho(4I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 67
* s-type functions
27 6
578765230 628501110 104529670 209451370 51656671. 14119209. 4152460.1 1324709.3
448022.74 159208.76 59306.917 23231.077 9504.6756 4033.3879 1768.4847 797.58700
369.73108 159.06501 73.772579 29.699605 15.394413 6.0531880 2.9751088 0.8191590
0.3638196 0.0598589 0.0246869
0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 -0.000000 0.000000
0.000048 -0.000018 0.000008 0.000004 -0.000002 0.000000
0.000131 -0.000048 0.000023 0.000011 -0.000004 0.000001
0.000308 -0.000113 0.000053 0.000026 -0.000010 0.000002
0.000716 -0.000264 0.000123 0.000060 -0.000023 0.000006
0.001563 -0.000576 0.000269 0.000130 -0.000050 0.000012
0.003264 -0.001206 0.000564 0.000273 -0.000105 0.000026
0.006718 -0.002492 0.001168 0.000564 -0.000217 0.000053
0.013627 -0.005106 0.002393 0.001156 -0.000445 0.000110
0.027290 -0.010339 0.004865 0.002349 -0.000903 0.000222
0.053926 -0.021014 0.009898 0.004792 -0.001843 0.000454
0.105515 -0.042551 0.020261 0.009798 -0.003766 0.000929
0.194797 -0.085399 0.040913 0.019918 -0.007671 0.001888
0.306000 -0.151463 0.074975 0.036499 -0.014047 0.003467
0.322262 -0.204887 0.104113 0.051686 -0.019994 0.004914
0.152531 -0.040942 0.019078 0.008180 -0.003037 0.000776
0.014703 0.481791 -0.396741 -0.215937 0.085195 -0.021126
-0.001038 0.573116 -0.617151 -0.377055 0.153028 -0.037807
0.000378 0.107369 0.420713 0.402467 -0.180257 0.044846
-0.000258 -0.018313 0.844900 1.009877 -0.478957 0.122005
0.000114 0.006275 0.120464 -0.587121 0.407829 -0.109588
-0.000051 -0.002929 -0.015720 -0.872250 0.768230 -0.211466
0.000016 0.000893 0.004025 -0.057376 -0.715884 0.241402
-0.000008 -0.000425 -0.001892 0.013764 -0.620487 0.394077
0.000002 0.000111 0.000471 -0.002927 -0.019508 -0.684072
-0.000001 -0.000054 -0.000227 0.001380 0.006637 -0.486354
* p-type functions
23 4
51644258. 7576760.9 1540884.6 388722.84 115737.23 38629.098 14264.854 5741.0463
2486.4297 1142.9128 552.52518 278.35243 145.29153 77.670045 41.832990 22.974308
12.583574 6.7000124 3.4996619 1.7641719 0.8189240 0.3697583 0.1526556
0.000006 -0.000003 -0.000002 -0.000000
0.000021 -0.000010 -0.000005 -0.000002
0.000063 -0.000031 -0.000015 -0.000005
0.000172 -0.000086 -0.000041 -0.000014
0.000466 -0.000233 -0.000111 -0.000038
0.001279 -0.000641 -0.000305 -0.000104
0.003548 -0.001787 -0.000851 -0.000290
0.009927 -0.005039 -0.002404 -0.000818
0.027342 -0.014055 -0.006725 -0.002293
0.070775 -0.037238 -0.017914 -0.006105
0.159009 -0.086786 -0.042103 -0.014399
0.281281 -0.161596 -0.079413 -0.027165
0.340703 -0.200035 -0.098790 -0.033965
0.231461 -0.055526 -0.013464 -0.003374
0.065807 0.300923 0.217688 0.079799
0.004176 0.513736 0.410641 0.156106
0.000525 0.275172 0.086437 0.014365
-0.000326 0.042505 -0.503594 -0.246782
0.000071 0.001984 -0.545396 -0.317131
-0.000056 0.000244 -0.154121 0.052317
0.000023 -0.000001 -0.007689 0.524344
-0.000009 -0.000005 -0.000774 0.493104
0.000002 0.000003 0.000166 0.108345
* d-type functions
15 2
16015.423 4009.4325 1416.7510 596.01133 277.54372 137.69700 71.309138 37.808077
20.478399 11.112848 5.9822558 3.2156846 1.7131879 0.8830239 0.3775287
0.000066 -0.000032
0.000510 -0.000245
0.002856 -0.001371
0.012721 -0.006165
0.044893 -0.021898
0.123612 -0.061610
0.252138 -0.125677
0.354886 -0.170171
0.294846 -0.078725
0.117708 0.198055
0.017440 0.413410
0.001343 0.362288
0.000135 0.158732
0.000095 0.032014
0.000006 0.002376
* f-type functions
10 1
381.82905 131.00528 56.068719 26.275594 12.975211 6.4614937 3.1490364 1.4679062
0.6316961 0.2371018
0.000835
0.007123
0.032671
0.096972
0.203400
0.295987
0.320514
0.265293
0.165988
0.061709
******************************************************************************
/Er.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ERBIUM: Er *
* ========== *
* Reference state: *
* The atomic ground state, Er(3H) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 68
* s-type functions
27 6
681542370 649472500 105343440 219738650 52529925. 14149958. 4252331.2 1345509.5
449307.91 159715.36 59453.997 23261.386 9501.9423 4026.1089 1769.0924 799.38698
370.18641 162.56866 75.868112 30.977104 16.025216 6.3763779 3.1168067 0.8540113
0.3782035 0.0609937 0.0249681
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000017 -0.000006 0.000003 0.000001 0.000000 -0.000000
0.000050 -0.000019 0.000009 0.000004 0.000002 -0.000000
0.000134 -0.000050 0.000023 0.000011 0.000004 -0.000001
0.000333 -0.000123 0.000058 0.000028 0.000011 -0.000003
0.000749 -0.000277 0.000130 0.000063 0.000024 -0.000006
0.001612 -0.000597 0.000280 0.000135 0.000052 -0.000013
0.003463 -0.001285 0.000603 0.000292 0.000112 -0.000027
0.007085 -0.002640 0.001240 0.000600 0.000230 -0.000056
0.014250 -0.005363 0.002520 0.001220 0.000468 -0.000114
0.028533 -0.010870 0.005127 0.002481 0.000951 -0.000232
0.056143 -0.021992 0.010388 0.005039 0.001934 -0.000472
0.109549 -0.044516 0.021252 0.010301 0.003950 -0.000966
0.200144 -0.088429 0.042513 0.020739 0.007970 -0.001944
0.308445 -0.154607 0.076801 0.037483 0.014395 -0.003523
0.317987 -0.203203 0.103679 0.051591 0.019917 -0.004852
0.143653 -0.028120 0.011173 0.004105 0.001439 -0.000381
0.012330 0.487515 -0.404594 -0.221166 -0.087101 0.021419
-0.000362 0.563261 -0.610503 -0.374590 -0.151805 0.037168
-0.000001 0.104863 0.424613 0.406745 0.181834 -0.044825
-0.000015 -0.016834 0.843836 1.013700 0.479821 -0.121163
0.000000 0.005745 0.120751 -0.579304 -0.400487 0.106585
0.000005 -0.002630 -0.014529 -0.882637 -0.772887 0.210550
-0.000002 0.000793 0.003720 -0.058525 0.707468 -0.235044
0.000001 -0.000375 -0.001740 0.014058 0.626136 -0.392263
-0.000000 0.000097 0.000427 -0.002954 0.019960 0.686990
0.000000 -0.000047 -0.000206 0.001396 -0.006878 0.480871
* p-type functions
23 4
53962859. 7689113.0 1583279.6 401396.94 118187.08 39214.589 14420.880 5787.0444
2495.8116 1143.8780 551.76959 277.74049 145.04343 77.627461 41.891579 23.200157
12.837524 6.9988955 3.7391982 1.9277859 0.9125030 0.4149417 0.1723135
0.000007 -0.000003 -0.000002 -0.000000
0.000022 -0.000011 -0.000005 -0.000002
0.000065 -0.000032 -0.000016 -0.000005
0.000180 -0.000090 -0.000043 -0.000015
0.000491 -0.000246 -0.000117 -0.000040
0.001346 -0.000677 -0.000323 -0.000109
0.003732 -0.001886 -0.000900 -0.000305
0.010452 -0.005324 -0.002547 -0.000863
0.028825 -0.014880 -0.007137 -0.002422
0.074372 -0.039316 -0.018970 -0.006439
0.165793 -0.091020 -0.044275 -0.015067
0.288302 -0.166617 -0.082187 -0.028013
0.339355 -0.198861 -0.098156 -0.033532
0.221017 -0.038545 -0.003308 0.000147
0.059142 0.320960 0.234180 0.085842
0.003386 0.504063 0.404158 0.152543
0.000509 0.259313 0.067583 0.007034
-0.000320 0.040369 -0.484850 -0.236740
0.000068 0.002665 -0.538818 -0.308957
-0.000054 0.000094 -0.171770 0.015617
0.000021 0.000078 -0.010788 0.484326
-0.000008 -0.000033 -0.000843 0.524927
0.000002 0.000010 0.000153 0.139692
* d-type functions
15 2
16417.391 4243.1585 1504.2434 624.51900 285.25007 138.83011 70.914605 37.410418
20.252880 10.984365 5.8503062 3.0768316 1.5694702 0.7294560 0.2119263
0.000067 -0.000032
0.000491 -0.000237
0.002768 -0.001334
0.012781 -0.006218
0.046892 -0.022986
0.132044 -0.066120
0.266036 -0.133140
0.360038 -0.171594
0.281800 -0.061184
0.104681 0.226850
0.014120 0.431968
0.000960 0.351886
0.000182 0.133257
0.000058 0.018240
0.000005 0.000535
* f-type functions
10 1
381.16322 130.81426 56.032337 26.274195 12.979990 6.4604670 3.1503517 1.4689142
0.6328070 0.2362446
-0.000934
-0.007889
-0.035574
-0.103975
-0.212368
-0.299927
-0.316636
-0.257071
-0.159533
-0.059190
******************************************************************************
/Tm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* THULIUM: Tm *
* =========== *
* Reference state: *
* The atomic ground state, Tm(2F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 69
* s-type functions
27 6
695271400 692354290 107860590 214641640 52986807. 14544765. 4278843.5 1349987.6
451579.74 159819.14 59606.978 23271.552 9497.0149 4035.7864 1771.6584 800.71134
372.28123 165.41548 77.559435 31.407479 16.330112 6.5157128 3.1840936 0.8824761
0.3870956 0.0623786 0.0256538
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000017 -0.000006 0.000003 0.000002 0.000001 -0.000000
0.000055 -0.000020 0.000010 0.000005 0.000002 -0.000000
0.000146 -0.000054 0.000025 0.000012 0.000005 -0.000001
0.000341 -0.000127 0.000060 0.000029 0.000011 -0.000003
0.000786 -0.000292 0.000137 0.000066 0.000025 -0.000006
0.001722 -0.000640 0.000301 0.000146 0.000056 -0.000013
0.003628 -0.001352 0.000636 0.000308 0.000118 -0.000029
0.007455 -0.002791 0.001314 0.000637 0.000244 -0.000059
0.014952 -0.005654 0.002663 0.001291 0.000494 -0.000120
0.029722 -0.011383 0.005383 0.002609 0.000998 -0.000242
0.058647 -0.023104 0.010938 0.005316 0.002035 -0.000492
0.113039 -0.046263 0.022157 0.010757 0.004116 -0.000997
0.204636 -0.091149 0.043927 0.021479 0.008233 -0.001991
0.312264 -0.158256 0.078988 0.038614 0.014799 -0.003590
0.312416 -0.201116 0.102728 0.051301 0.019749 -0.004770
0.135128 -0.013936 0.003003 -0.000295 -0.000250 0.000033
0.010969 0.495354 -0.417169 -0.228746 -0.089987 0.021931
-0.000206 0.553303 -0.597587 -0.369135 -0.149212 0.036230
-0.000066 0.100532 0.462315 0.450630 0.201045 -0.049222
0.000022 -0.017647 0.817064 0.982781 0.465482 -0.116465
-0.000015 0.006033 0.112283 -0.624221 -0.432324 0.113701
0.000012 -0.002763 -0.013631 -0.849464 -0.745169 0.201651
-0.000004 0.000834 0.003494 -0.053892 0.721037 -0.238419
0.000002 -0.000389 -0.001613 0.012461 0.614909 -0.383499
-0.000000 0.000102 0.000400 -0.002654 0.018957 0.681573
0.000000 -0.000049 -0.000194 0.001259 -0.006524 0.484090
* p-type functions
23 4
54105389. 7699270.2 1587051.8 402297.35 118193.72 39241.105 14433.194 5787.1832
2496.5258 1143.8901 551.66947 277.68866 145.09849 77.601940 41.855518 23.206092
12.842759 7.0046016 3.7467982 1.9334966 0.9167375 0.4178226 0.1737662
0.000007 -0.000004 -0.000002 -0.000001
0.000024 -0.000012 -0.000006 -0.000002
0.000069 -0.000035 -0.000017 -0.000006
0.000192 -0.000097 -0.000046 -0.000016
0.000524 -0.000264 -0.000126 -0.000042
0.001429 -0.000721 -0.000345 -0.000116
0.003962 -0.002009 -0.000961 -0.000324
0.011058 -0.005654 -0.002711 -0.000915
0.030363 -0.015740 -0.007566 -0.002555
0.077925 -0.041392 -0.020026 -0.006767
0.172098 -0.095003 -0.046330 -0.015691
0.294495 -0.171190 -0.084731 -0.028755
0.337779 -0.197146 -0.097191 -0.033010
0.211666 -0.021613 0.007072 0.003793
0.052617 0.344809 0.253712 0.092819
0.002872 0.498512 0.400837 0.150283
0.000286 0.239403 0.029288 -0.009331
-0.000195 0.034195 -0.506902 -0.247164
0.000004 0.002446 -0.518808 -0.297826
-0.000020 0.000016 -0.154547 0.039743
0.000006 0.000100 -0.009186 0.491282
-0.000002 -0.000040 -0.000773 0.511635
0.000000 0.000012 0.000140 0.132844
* d-type functions
15 2
16617.409 4281.6678 1514.4344 626.37186 285.42760 138.81170 70.874392 37.377733
20.252334 11.019065 5.8625400 3.0653484 1.5440675 0.7276871 0.3800456
0.000072 -0.000035
0.000522 -0.000253
0.002954 -0.001430
0.013668 -0.006675
0.049902 -0.024586
0.138947 -0.069895
0.275227 -0.138234
0.362510 -0.171688
0.270233 -0.046250
0.095204 0.245151
0.012311 0.437279
0.000815 0.340888
0.000208 0.119643
0.000037 0.013753
0.000013 0.001204
* f-type functions
10 1
379.73766 130.35791 55.982592 26.281061 12.984346 6.4587573 3.1526147 1.4724500
0.6359528 0.2390239
-0.001048
-0.008734
-0.038572
-0.111107
-0.221028
-0.303308
-0.312077
-0.249108
-0.152891
-0.056982
******************************************************************************
/Yb.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* YTTERBIUM: Yb *
* ============= *
* Reference state: *
* The atomic ground state, Yb(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 70
* s-type functions
27 6
716719170 685284170 110617940 229631520 55103176. 14844859. 4330035.2 1362292.7
455129.54 160284.05 59517.787 23205.185 9486.2964 4034.7972 1776.8299 806.29235
375.30396 170.09758 80.217510 33.235814 17.206244 6.8859131 3.3580384 0.9118131
0.3990368 0.0630497 0.0255660
0.000005 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000019 -0.000007 0.000003 0.000002 0.000001 -0.000000
0.000056 -0.000021 0.000010 0.000005 0.000002 -0.000000
0.000148 -0.000055 0.000026 0.000013 0.000005 -0.000001
0.000362 -0.000135 0.000063 0.000031 0.000012 -0.000003
0.000829 -0.000309 0.000146 0.000071 0.000027 -0.000006
0.001816 -0.000678 0.000319 0.000155 0.000059 -0.000014
0.003803 -0.001424 0.000671 0.000326 0.000124 -0.000030
0.007821 -0.002942 0.001388 0.000674 0.000257 -0.000062
0.015723 -0.005973 0.002820 0.001370 0.000523 -0.000125
0.031190 -0.012013 0.005694 0.002765 0.001055 -0.000253
0.061061 -0.024185 0.011482 0.005590 0.002134 -0.000512
0.116776 -0.048170 0.023124 0.011248 0.004293 -0.001032
0.209371 -0.093954 0.045442 0.022259 0.008511 -0.002041
0.313277 -0.160720 0.080443 0.039410 0.015065 -0.003624
0.307036 -0.197754 0.101427 0.050752 0.019493 -0.004669
0.128438 -0.004198 -0.003572 -0.003750 -0.001600 0.000357
0.009473 0.495578 -0.418737 -0.230340 -0.090393 0.021847
0.000239 0.547084 -0.596218 -0.369426 -0.149033 0.035890
-0.000302 0.099851 0.443086 0.430773 0.191575 -0.046515
0.000166 -0.015117 0.833588 1.002850 0.473116 -0.117248
-0.000081 0.005067 0.118367 -0.594867 -0.411017 0.106937
0.000043 -0.002283 -0.013955 -0.873313 -0.756797 0.202901
-0.000013 0.000670 0.003543 -0.057059 0.717261 -0.235205
0.000006 -0.000313 -0.001643 0.013761 0.613434 -0.378576
-0.000002 0.000081 0.000403 -0.002908 0.018431 0.695989
0.000001 -0.000039 -0.000195 0.001378 -0.006326 0.467935
* p-type functions
23 4
54522375. 7756402.2 1591450.3 401990.82 118400.33 39288.989 14434.444 5789.6417
2497.8170 1143.6688 551.53591 277.68476 144.98333 77.528112 41.794548 23.212546
12.922397 7.0191983 3.7516719 1.9301856 0.9226218 0.4216174 0.1753719
0.000008 -0.000004 -0.000002 -0.000001
0.000025 -0.000013 -0.000006 -0.000002
0.000074 -0.000037 -0.000018 -0.000006
0.000205 -0.000103 -0.000049 -0.000017
0.000557 -0.000281 -0.000134 -0.000045
0.001520 -0.000770 -0.000369 -0.000124
0.004202 -0.002139 -0.001025 -0.000344
0.011677 -0.005993 -0.002880 -0.000967
0.031963 -0.016637 -0.008015 -0.002692
0.081632 -0.043568 -0.021130 -0.007105
0.178290 -0.098949 -0.048376 -0.016299
0.300729 -0.175805 -0.087268 -0.029479
0.336135 -0.194992 -0.095979 -0.032385
0.201429 -0.003286 0.018544 0.007776
0.046950 0.368096 0.272944 0.099644
0.002138 0.488696 0.394093 0.146576
0.000317 0.220305 -0.008114 -0.024807
-0.000225 0.030863 -0.525725 -0.256838
0.000028 0.001526 -0.499959 -0.285288
-0.000030 0.000285 -0.137870 0.062313
0.000011 -0.000025 -0.007535 0.494668
-0.000004 0.000009 -0.000790 0.500346
0.000001 -0.000000 0.000143 0.127330
* d-type functions
15 2
18187.932 4693.7060 1574.5195 630.46752 284.53395 138.57521 70.877663 37.391735
20.235405 10.979157 5.8495286 3.0566918 1.5229958 0.6515698 0.0857280
0.000065 -0.000031
0.000496 -0.000241
0.003096 -0.001504
0.014786 -0.007249
0.053392 -0.026422
0.145663 -0.073618
0.283510 -0.142736
0.364276 -0.171436
0.259944 -0.029676
0.085888 0.265435
0.010173 0.438165
0.000843 0.327026
0.000167 0.109169
0.000055 0.011087
0.000002 0.000128
* f-type functions
10 1
936.47925 236.16785 88.823830 38.899260 18.234384 8.7416685 4.0993797 1.8355451
0.7588106 0.2727080
-0.000188
-0.003061
-0.020090
-0.074019
-0.183407
-0.298460
-0.341031
-0.286611
-0.179320
-0.068949
******************************************************************************
/Lu.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* LUTECIUM: Lu *
* ============ *
* Reference state: *
* The atomic ground state, Lu(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 71
* s-type functions
27 6
670131190 721671780 117152920 235233120 55877724. 14949778. 4363017.0 1375340.5
456540.52 160435.37 59637.104 23233.144 9474.0409 4032.7313 1779.7539 807.87768
374.92607 172.16227 81.759054 34.046202 17.673598 7.0840926 3.4795073 0.9931652
0.4458321 0.0772130 0.0305335
0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000
0.000019 -0.000007 0.000003 0.000002 -0.000001 0.000000
0.000058 -0.000022 0.000010 0.000005 -0.000002 0.000000
0.000158 -0.000059 0.000028 0.000014 -0.000005 0.000001
0.000382 -0.000143 0.000068 0.000033 -0.000013 0.000003
0.000877 -0.000329 0.000155 0.000076 -0.000029 0.000008
0.001902 -0.000713 0.000337 0.000164 -0.000064 0.000017
0.003995 -0.001503 0.000709 0.000345 -0.000134 0.000035
0.008247 -0.003117 0.001474 0.000717 -0.000279 0.000072
0.016454 -0.006281 0.002972 0.001448 -0.000563 0.000146
0.032488 -0.012580 0.005976 0.002910 -0.001130 0.000294
0.063572 -0.025323 0.012050 0.005884 -0.002288 0.000594
0.120922 -0.050246 0.024186 0.011799 -0.004585 0.001191
0.213870 -0.096779 0.046938 0.023068 -0.008982 0.002331
0.315273 -0.163525 0.082165 0.040370 -0.015711 0.004084
0.302332 -0.195370 0.100380 0.050441 -0.019740 0.005122
0.120477 0.011870 -0.013681 -0.009226 0.003828 -0.000988
0.007502 0.504489 -0.432118 -0.238850 0.095456 -0.024902
0.000643 0.532891 -0.581136 -0.363058 0.149510 -0.039068
-0.000516 0.095236 0.467413 0.460064 -0.209381 0.055397
0.000298 -0.014672 0.817087 0.984810 -0.473379 0.126564
-0.000143 0.005006 0.114969 -0.617793 0.434276 -0.121509
0.000073 -0.002333 -0.014445 -0.854754 0.769856 -0.227807
-0.000024 0.000729 0.003870 -0.057148 -0.706489 0.263069
0.000012 -0.000344 -0.001808 0.013182 -0.638399 0.408738
-0.000003 0.000087 0.000436 -0.002692 -0.022423 -0.691382
0.000001 -0.000040 -0.000200 0.001204 0.006998 -0.491270
* p-type functions
23 4
55602773. 7765745.9 1589584.3 401810.95 118603.34 39300.000 14430.354 5793.1246
2497.8215 1143.7173 551.39771 277.75014 145.03033 77.447456 41.750155 23.226948
12.936387 7.0260649 3.7445047 1.8991908 0.9146347 0.4226736 0.1733363
0.000008 -0.000004 -0.000002 -0.000001
0.000027 -0.000014 -0.000006 -0.000002
0.000079 -0.000040 -0.000019 -0.000007
0.000219 -0.000110 -0.000053 -0.000018
0.000591 -0.000299 -0.000144 -0.000049
0.001618 -0.000822 -0.000395 -0.000136
0.004449 -0.002272 -0.001093 -0.000377
0.012329 -0.006350 -0.003063 -0.001058
0.033630 -0.017575 -0.008499 -0.002936
0.085355 -0.045762 -0.022288 -0.007710
0.184625 -0.103010 -0.050573 -0.017525
0.306169 -0.179912 -0.089733 -0.031190
0.333941 -0.192212 -0.094520 -0.032755
0.191867 0.015538 0.030471 0.012327
0.041383 0.389486 0.292084 0.110110
0.001846 0.478694 0.385735 0.147152
0.000146 0.202737 -0.045237 -0.041962
-0.000135 0.026120 -0.546010 -0.277690
-0.000015 0.001464 -0.482238 -0.285529
-0.000006 0.000152 -0.117945 0.108647
0.000002 0.000004 -0.004265 0.536411
-0.000000 -0.000006 -0.000946 0.461656
0.000000 0.000003 0.000207 0.093271
* d-type functions
15 3
16241.493 4278.9882 1524.5971 640.85771 295.56552 143.52658 71.896175 36.657075
18.884237 9.5104568 4.6208226 2.1120086 0.7516843 0.2514027 0.0754719
0.000085 -0.000041 0.000008
0.000604 -0.000296 0.000055
0.003323 -0.001624 0.000295
0.014679 -0.007258 0.001351
0.052567 -0.026162 0.004776
0.148478 -0.075644 0.014133
0.301109 -0.152389 0.027804
0.388476 -0.180816 0.033800
0.249943 0.020911 -0.011089
0.059022 0.386051 -0.081324
0.003148 0.487288 -0.110890
0.000573 0.223357 0.031345
-0.000003 0.021253 0.319661
0.000022 -0.001399 0.515510
-0.000006 0.000461 0.396530
* f-type functions
10 1
1573.1113 295.92915 108.34588 47.088440 21.825954 10.480024 4.9886532 2.3047615
0.9995225 0.3810215
-0.000091
-0.002172
-0.015308
-0.061728
-0.165874
-0.287806
-0.342421
-0.296328
-0.186906
-0.069041
******************************************************************************
/Hf.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* HAFNIUM: Hf *
* =========== *
* Reference state: *
* The atomic ground state, Hf(3F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 72
* s-type functions
27 6
877042130 779702690 118339140 238392330 57504405. 15279318. 4424104.7 1381528.0
458121.99 161023.25 59644.584 23252.256 9481.3012 4030.9921 1781.3455 810.14078
375.25819 174.53191 83.439875 35.198825 18.293630 7.4872863 3.6780189 1.0597761
0.4841779 0.0902494 0.0351118
0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000
0.000020 -0.000008 0.000004 0.000002 -0.000001 0.000000
0.000063 -0.000024 0.000011 0.000005 -0.000002 0.000001
0.000164 -0.000062 0.000029 0.000014 -0.000006 0.000002
0.000398 -0.000150 0.000071 0.000034 -0.000014 0.000004
0.000922 -0.000347 0.000164 0.000080 -0.000032 0.000008
0.002007 -0.000756 0.000358 0.000175 -0.000069 0.000018
0.004220 -0.001595 0.000754 0.000368 -0.000146 0.000039
0.008627 -0.003276 0.001552 0.000758 -0.000299 0.000081
0.017239 -0.006613 0.003135 0.001532 -0.000606 0.000163
0.033957 -0.013221 0.006294 0.003075 -0.001215 0.000327
0.065881 -0.026393 0.012589 0.006166 -0.002438 0.000655
0.124961 -0.052306 0.025237 0.012354 -0.004882 0.001313
0.218886 -0.099862 0.048581 0.023949 -0.009483 0.002548
0.316731 -0.166142 0.083753 0.041308 -0.016354 0.004398
0.296751 -0.191935 0.098855 0.049816 -0.019822 0.005329
0.113278 0.027146 -0.023825 -0.014586 0.006036 -0.001627
0.005812 0.511662 -0.443041 -0.246565 0.100360 -0.027086
0.001008 0.519132 -0.568414 -0.357036 0.149652 -0.040546
-0.000714 0.091103 0.480176 0.473218 -0.219192 0.060231
0.000421 -0.013441 0.807409 0.983514 -0.482729 0.133613
-0.000201 0.004615 0.115285 -0.601051 0.430573 -0.124614
0.000101 -0.002123 -0.013124 -0.874385 0.803887 -0.248892
-0.000034 0.000674 0.003622 -0.061268 -0.715445 0.286866
0.000017 -0.000325 -0.001737 0.014664 -0.638757 0.414314
-0.000004 0.000083 0.000420 -0.003002 -0.024226 -0.653301
0.000002 -0.000037 -0.000185 0.001286 0.006959 -0.538946
* p-type functions
23 4
54404988. 7748864.4 1593143.6 403587.04 118754.63 39432.452 14502.016 5812.2978
2502.3327 1144.1524 550.91456 276.95575 144.49133 77.304950 41.691019 23.084638
12.784288 6.8898813 3.7023937 1.9057350 0.9613676 0.4593815 0.1918470
0.000009 -0.000004 -0.000002 -0.000001
0.000029 -0.000015 -0.000007 -0.000003
0.000084 -0.000043 -0.000021 -0.000007
0.000232 -0.000118 -0.000057 -0.000020
0.000629 -0.000319 -0.000154 -0.000054
0.001706 -0.000869 -0.000419 -0.000148
0.004688 -0.002401 -0.001160 -0.000410
0.012983 -0.006710 -0.003250 -0.001150
0.035331 -0.018534 -0.009002 -0.003186
0.089245 -0.048069 -0.023511 -0.008340
0.191551 -0.107415 -0.052991 -0.018813
0.313046 -0.184950 -0.092669 -0.033049
0.330153 -0.187743 -0.092229 -0.032643
0.180862 0.035337 0.043370 0.017313
0.036781 0.412082 0.312256 0.121435
0.001296 0.471197 0.378974 0.146908
0.000189 0.181012 -0.100465 -0.067385
-0.000182 0.020904 -0.569076 -0.303774
0.000023 0.000935 -0.442808 -0.267551
-0.000023 0.000233 -0.100108 0.138290
0.000010 -0.000060 -0.003273 0.530390
-0.000003 0.000015 -0.000990 0.448448
0.000001 -0.000003 0.000203 0.094557
* d-type functions
15 3
14778.667 4090.9068 1529.1219 645.78378 295.52552 143.39328 72.045069 36.826605
18.954163 9.4983091 4.6160122 2.1348639 0.7957442 0.2863607 0.0934226
0.000105 -0.000052 0.000011
0.000666 -0.000328 0.000071
0.003453 -0.001700 0.000358
0.015587 -0.007764 0.001670
0.056054 -0.028132 0.005950
0.155204 -0.079715 0.017215
0.307735 -0.156731 0.033117
0.387419 -0.179167 0.038550
0.239602 0.039931 -0.017578
0.052844 0.406521 -0.099935
0.002481 0.476693 -0.125042
0.000551 0.201795 0.049956
-0.000026 0.018183 0.364131
0.000026 -0.001030 0.513264
-0.000008 0.000357 0.318584
* f-type functions
10 1
922.86221 322.38834 130.97201 58.432577 27.266952 13.239044 6.4122373 2.9886790
1.2933181 0.4917859
-0.000170
-0.001655
-0.010941
-0.047105
-0.137083
-0.261594
-0.341524
-0.324204
-0.210666
-0.073490
******************************************************************************
/Ta.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TANTALUM: Ta *
* ============ *
* Reference state: *
* The atomic ground state, Ta(4F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 73
* s-type functions
27 6
776681310 794156520 125306310 251173430 58837842. 15468056. 4459062.9 1382920.7
458331.46 161256.81 59825.101 23267.054 9465.7916 4030.1852 1783.0107 810.63696
373.87525 176.09612 84.883788 35.969722 18.730490 7.6785878 3.7924093 1.1451710
0.5247891 0.1008002 0.0381204
0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000
0.000021 -0.000008 0.000004 0.000002 -0.000001 0.000000
0.000064 -0.000024 0.000011 0.000006 -0.000002 0.000001
0.000172 -0.000065 0.000031 0.000015 -0.000006 0.000002
0.000423 -0.000160 0.000076 0.000037 -0.000015 0.000004
0.000971 -0.000367 0.000174 0.000085 -0.000034 0.000009
0.002121 -0.000803 0.000380 0.000186 -0.000075 0.000021
0.004457 -0.001692 0.000802 0.000393 -0.000158 0.000043
0.009052 -0.003454 0.001640 0.000803 -0.000322 0.000089
0.017998 -0.006937 0.003296 0.001616 -0.000649 0.000178
0.035336 -0.013833 0.006600 0.003234 -0.001298 0.000357
0.068635 -0.027655 0.013220 0.006496 -0.002610 0.000717
0.129069 -0.054428 0.026328 0.012930 -0.005193 0.001427
0.223267 -0.102707 0.050101 0.024786 -0.009972 0.002740
0.318643 -0.168982 0.085493 0.042306 -0.017023 0.004680
0.291374 -0.188371 0.097123 0.049155 -0.019873 0.005464
0.105706 0.045270 -0.035809 -0.021177 0.008830 -0.002438
0.004026 0.519096 -0.456070 -0.255247 0.105696 -0.029163
0.001366 0.503458 -0.550319 -0.348637 0.148700 -0.041234
-0.000897 0.086669 0.506372 0.505462 -0.238611 0.067180
0.000534 -0.013185 0.789231 0.963974 -0.482363 0.136646
-0.000257 0.004620 0.110460 -0.632462 0.462964 -0.137411
0.000130 -0.002190 -0.013228 -0.851083 0.810541 -0.259535
-0.000046 0.000720 0.003727 -0.058048 -0.725577 0.306118
0.000022 -0.000339 -0.001747 0.012495 -0.647882 0.418300
-0.000005 0.000084 0.000410 -0.002454 -0.025267 -0.647558
0.000002 -0.000036 -0.000175 0.001008 0.006850 -0.550883
* p-type functions
23 4
54530298. 7750741.7 1594198.8 403604.95 118801.51 39458.963 14512.986 5815.8421
2502.8355 1144.1201 550.71494 276.89574 144.45926 77.223449 41.662410 23.067833
12.772359 6.8745760 3.6964445 1.9108749 0.9653718 0.4648136 0.1946381
0.000009 -0.000005 -0.000002 0.000001
0.000031 -0.000016 -0.000008 0.000003
0.000090 -0.000046 -0.000022 0.000008
0.000247 -0.000126 -0.000061 0.000022
0.000668 -0.000340 -0.000165 0.000060
0.001808 -0.000924 -0.000448 0.000162
0.004956 -0.002547 -0.001236 0.000447
0.013690 -0.007100 -0.003454 0.001250
0.037107 -0.019541 -0.009533 0.003451
0.093174 -0.050407 -0.024770 0.008987
0.198005 -0.111602 -0.055320 0.020088
0.318127 -0.188833 -0.095088 0.034694
0.326649 -0.183286 -0.089822 0.032452
0.171312 0.055249 0.056508 -0.022761
0.032218 0.431237 0.330779 -0.132036
0.001151 0.458569 0.365895 -0.144272
0.000048 0.164392 -0.140610 0.088122
-0.000106 0.017537 -0.584679 0.324208
-0.000014 0.000798 -0.416090 0.257880
-0.000002 0.000180 -0.084808 -0.186549
0.000001 -0.000057 -0.002645 -0.553047
0.000000 0.000011 -0.000732 -0.408970
0.000000 -0.000003 0.000150 -0.076483
* d-type functions
15 3
17225.445 4393.8967 1554.3978 648.74369 297.49476 144.48283 72.614064 37.248619
19.285001 9.7781089 4.8149253 2.2610103 0.8740394 0.3259228 0.1095913
0.000092 -0.000046 0.000011
0.000674 -0.000334 0.000078
0.003704 -0.001840 0.000425
0.016481 -0.008268 0.001943
0.058476 -0.029614 0.006871
0.160771 -0.083192 0.019647
0.313469 -0.160888 0.037293
0.383909 -0.176284 0.041284
0.230433 0.050108 -0.022005
0.050258 0.406045 -0.110258
0.002634 0.470569 -0.135164
0.000474 0.199864 0.054174
-0.000010 0.018349 0.384820
0.000017 -0.000876 0.510226
-0.000006 0.000315 0.285514
* f-type functions
10 1
1187.8438 353.01992 134.44056 58.627888 27.303576 13.248721 6.4051161 3.0133576
1.3376813 0.5292251
-0.000124
-0.001659
-0.012072
-0.052035
-0.147777
-0.275806
-0.348352
-0.311918
-0.186981
-0.057467
******************************************************************************
/W.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TUNGSTEN: W *
* =========== *
* Reference state: *
* The atomic ground state, W(5D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 74
* s-type functions
27 6
774443610 780610150 127630800 262134210 60304759. 15700853. 4543868.9 1419907.1
468492.15 163105.18 59928.441 23169.383 9430.4454 4023.1447 1782.9351 814.63179
378.58995 180.51598 87.513697 37.759665 19.595190 8.1267225 4.0232341 1.2203991
0.5640964 0.1117735 0.0419667
0.000006 -0.000002 0.000001 0.000000 -0.000000 0.000000
0.000022 -0.000008 0.000004 0.000002 -0.000001 0.000000
0.000066 -0.000025 0.000012 0.000006 -0.000002 0.000001
0.000178 -0.000068 0.000032 0.000016 -0.000006 0.000002
0.000448 -0.000170 0.000081 0.000040 -0.000016 0.000005
0.001020 -0.000387 0.000184 0.000090 -0.000037 0.000010
0.002196 -0.000835 0.000396 0.000195 -0.000079 0.000022
0.004601 -0.001754 0.000833 0.000410 -0.000167 0.000046
0.009443 -0.003620 0.001722 0.000846 -0.000345 0.000096
0.018874 -0.007310 0.003480 0.001712 -0.000698 0.000195
0.037114 -0.014610 0.006983 0.003434 -0.001399 0.000390
0.071630 -0.029034 0.013914 0.006860 -0.002797 0.000780
0.133069 -0.056551 0.027412 0.013510 -0.005508 0.001536
0.227916 -0.105716 0.051744 0.025687 -0.010491 0.002925
0.319307 -0.171245 0.086852 0.043139 -0.017622 0.004915
0.283439 -0.182731 0.094493 0.048000 -0.019698 0.005497
0.099988 0.055891 -0.043592 -0.025454 0.010742 -0.003015
0.003770 0.518062 -0.456925 -0.257040 0.108135 -0.030270
0.001292 0.497030 -0.547752 -0.348653 0.151064 -0.042551
-0.000832 0.085598 0.496040 0.494703 -0.237125 0.067871
0.000482 -0.011442 0.798631 0.982100 -0.500260 0.143919
-0.000233 0.003996 0.114298 -0.604043 0.450842 -0.135957
0.000117 -0.001881 -0.012628 -0.877590 0.848605 -0.277428
-0.000041 0.000616 0.003553 -0.062828 -0.733854 0.323370
0.000020 -0.000292 -0.001681 0.013922 -0.648977 0.415233
-0.000005 0.000073 0.000393 -0.002744 -0.026005 -0.625213
0.000002 -0.000030 -0.000164 0.001105 0.006751 -0.575632
* p-type functions
23 4
54530298. 7750741.7 1593586.3 403604.95 118839.30 39486.337 14526.332 5821.5213
2503.7406 1143.7299 550.54038 276.81422 144.34462 77.087392 41.627755 23.041088
12.725048 6.8570117 3.6864894 1.9073753 0.9704770 0.4699133 0.1961985
0.000010 -0.000005 -0.000002 -0.000001
0.000033 -0.000017 -0.000008 -0.000003
0.000096 -0.000049 -0.000024 -0.000009
0.000263 -0.000134 -0.000065 -0.000024
0.000709 -0.000362 -0.000176 -0.000065
0.001915 -0.000981 -0.000478 -0.000176
0.005234 -0.002698 -0.001315 -0.000485
0.014414 -0.007500 -0.003665 -0.001354
0.038966 -0.020599 -0.010094 -0.003729
0.097220 -0.052826 -0.026083 -0.009661
0.204373 -0.115770 -0.057664 -0.021371
0.323120 -0.192635 -0.097503 -0.036330
0.322755 -0.178094 -0.086911 -0.031949
0.161678 0.076031 0.070395 0.028652
0.028017 0.448669 0.348729 0.142725
0.001070 0.445211 0.349764 0.139373
-0.000085 0.148552 -0.180983 -0.109453
-0.000034 0.014146 -0.596995 -0.344758
-0.000049 0.000889 -0.388966 -0.242031
0.000019 0.000033 -0.070291 0.237413
-0.000008 -0.000009 -0.002131 0.564565
0.000004 -0.000010 -0.000526 0.371776
-0.000001 0.000001 0.000103 0.061533
* d-type functions
15 3
16747.285 4399.5633 1566.3560 649.36900 296.99548 144.63746 72.846508 37.346907
19.271827 9.7599996 4.8219740 2.2886607 0.9225912 0.3548454 0.1227592
0.000102 -0.000051 0.000013
0.000710 -0.000355 0.000089
0.003924 -0.001966 0.000487
0.017644 -0.008918 0.002238
0.061884 -0.031627 0.007870
0.166899 -0.087048 0.021957
0.320446 -0.165657 0.041205
0.383451 -0.173786 0.043076
0.219182 0.071186 -0.029460
0.044154 0.423226 -0.124539
0.002297 0.458371 -0.138721
0.000366 0.180274 0.072010
0.000004 0.015521 0.406124
0.000006 -0.000453 0.498498
-0.000003 0.000178 0.255678
* f-type functions
10 1
632.13520 254.95032 130.40476 65.640906 32.042239 15.730900 7.6233340 3.5844936
1.5857610 0.6223886
-0.000511
-0.002698
-0.010673
-0.042266
-0.126206
-0.258340
-0.351037
-0.330761
-0.200878
-0.058508
******************************************************************************
/Re.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RHENIUM: Re *
* =========== *
* Reference state: *
* The atomic ground state, Re(6S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 75
* s-type functions
27 6
101052140 991784020 140040480 257114100 59901854. 15843201. 4598973.7 1435915.8
470030.33 162694.48 59724.337 23161.222 9432.7451 4016.6927 1781.4294 814.88614
377.88345 182.25026 89.086366 38.481558 20.117040 8.4970481 4.2217471 1.2715109
0.5848914 0.1145339 0.0422568
0.000005 -0.000002 0.000001 0.000000 -0.000000 -0.000000
0.000021 -0.000008 0.000004 0.000002 -0.000001 -0.000000
0.000072 -0.000028 0.000013 0.000006 -0.000003 -0.000001
0.000197 -0.000075 0.000036 0.000018 -0.000007 -0.000002
0.000468 -0.000179 0.000085 0.000042 -0.000017 -0.000005
0.001069 -0.000408 0.000194 0.000096 -0.000039 -0.000011
0.002296 -0.000877 0.000417 0.000206 -0.000085 -0.000024
0.004830 -0.001850 0.000881 0.000434 -0.000179 -0.000050
0.009964 -0.003838 0.001829 0.000902 -0.000373 -0.000105
0.019845 -0.007725 0.003685 0.001818 -0.000751 -0.000211
0.038696 -0.015319 0.007338 0.003621 -0.001496 -0.000420
0.074060 -0.030196 0.014501 0.007173 -0.002965 -0.000832
0.137319 -0.058789 0.028570 0.014131 -0.005842 -0.001639
0.233045 -0.109008 0.053486 0.026642 -0.011026 -0.003096
0.320198 -0.173621 0.088403 0.044084 -0.018273 -0.005126
0.277023 -0.177716 0.091791 0.046773 -0.019423 -0.005467
0.093005 0.074033 -0.055782 -0.032139 0.013621 0.003874
0.002606 0.522678 -0.468229 -0.265304 0.113519 0.031928
0.001416 0.482628 -0.528358 -0.338207 0.148291 0.042196
-0.000879 0.081879 0.519130 0.522634 -0.253651 -0.073501
0.000514 -0.011745 0.777667 0.964466 -0.502146 -0.144998
-0.000246 0.004129 0.112585 -0.600162 0.460410 0.138908
0.000121 -0.001900 -0.011632 -0.887020 0.866914 0.288868
-0.000041 0.000605 0.003230 -0.064120 -0.781078 -0.362682
0.000020 -0.000284 -0.001531 0.014625 -0.614392 -0.381983
-0.000005 0.000070 0.000353 -0.002888 -0.021587 0.672865
0.000002 -0.000029 -0.000146 0.001159 0.005465 0.527122
* p-type functions
23 4
54553082. 7750741.7 1593433.3 403663.73 118839.30 39486.337 14537.295 5825.7865
2504.0419 1143.4914 550.39936 276.80865 144.30410 76.944728 41.603149 23.022137
12.696295 6.8469580 3.6841190 1.9041662 0.9710220 0.4720459 0.1966187
0.000011 -0.000005 -0.000003 -0.000001
0.000035 -0.000018 -0.000009 -0.000003
0.000102 -0.000052 -0.000025 -0.000010
0.000280 -0.000143 -0.000070 -0.000026
0.000753 -0.000385 -0.000188 -0.000071
0.002028 -0.001042 -0.000510 -0.000192
0.005523 -0.002856 -0.001398 -0.000525
0.015176 -0.007923 -0.003889 -0.001464
0.040879 -0.021691 -0.010679 -0.004019
0.101323 -0.055295 -0.027433 -0.010352
0.210737 -0.119957 -0.060049 -0.022669
0.327537 -0.196077 -0.099737 -0.037868
0.318493 -0.172177 -0.083571 -0.031190
0.152445 0.097109 0.084904 0.035016
0.024111 0.464294 0.365418 0.152928
0.001108 0.430456 0.331435 0.132951
-0.000255 0.133975 -0.220276 -0.131224
0.000063 0.011524 -0.605540 -0.363765
-0.000100 0.000884 -0.361772 -0.221689
0.000048 -0.000054 -0.058260 0.290723
-0.000022 0.000014 -0.001617 0.569337
0.000009 -0.000020 -0.000419 0.333045
-0.000002 0.000003 0.000080 0.048879
* d-type functions
15 3
17746.359 4446.9144 1561.6227 650.62171 297.56038 144.72488 72.910863 37.417531
19.294708 9.7517951 4.8121284 2.2834578 0.9580024 0.3805709 0.1358595
0.000103 -0.000052 0.000014
0.000769 -0.000387 0.000102
0.004210 -0.002127 0.000559
0.018621 -0.009484 0.002511
0.065274 -0.033663 0.008872
0.174053 -0.091504 0.024352
0.327614 -0.170532 0.044948
0.380735 -0.169808 0.043940
0.208041 0.091939 -0.037289
0.039128 0.440365 -0.138781
0.001916 0.448292 -0.139688
0.000305 0.159072 0.095894
0.000001 0.011644 0.424688
0.000005 0.000028 0.481755
-0.000002 -0.000040 0.228242
* f-type functions
10 1
852.06756 319.04614 138.97068 66.108754 33.268171 17.262090 8.7627437 4.2440777
1.9191791 0.7639534
0.000281
0.002170
0.012233
0.045633
0.120151
0.235041
0.334330
0.337438
0.216908
0.066808
******************************************************************************
/Os.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* OSMIUM: Os *
* ========== *
* Reference state: *
* The atomic ground state, Os(5D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 76
* s-type functions
27 6
165337300 164500410 257346170 516023820 123867700 33755743. 9914548.3 3096957.3
1028553.0 357428.37 129857.63 49115.804 19341.982 7901.6192 3302.1777 1410.6157
618.64959 245.67379 111.22219 44.716532 23.297712 9.3212246 4.6722302 1.3565983
0.6413804 0.1306362 0.0475413
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000016 -0.000006 0.000003 0.000001 0.000001 -0.000000
0.000048 -0.000018 0.000009 0.000004 0.000002 -0.000000
0.000126 -0.000048 0.000023 0.000011 0.000005 -0.000001
0.000299 -0.000114 0.000055 0.000027 0.000011 -0.000003
0.000666 -0.000255 0.000122 0.000060 0.000025 -0.000007
0.001447 -0.000554 0.000264 0.000131 0.000055 -0.000016
0.002996 -0.001151 0.000549 0.000271 0.000114 -0.000032
0.006038 -0.002325 0.001109 0.000549 0.000230 -0.000066
0.011989 -0.004657 0.002223 0.001100 0.000461 -0.000131
0.023430 -0.009177 0.004392 0.002174 0.000910 -0.000259
0.045474 -0.018245 0.008751 0.004338 0.001817 -0.000518
0.086819 -0.035731 0.017257 0.008557 0.003583 -0.001021
0.161447 -0.071089 0.034596 0.017217 0.007221 -0.002058
0.275164 -0.132304 0.065779 0.032822 0.013763 -0.003923
0.346048 -0.204711 0.104814 0.052896 0.022261 -0.006350
0.223955 -0.110043 0.056017 0.027838 0.011644 -0.003313
0.034808 0.405634 -0.330527 -0.185051 -0.079704 0.022799
-0.004809 0.629083 -0.672566 -0.414901 -0.183405 0.052770
0.002681 0.145827 0.273462 0.281526 0.139658 -0.041070
-0.001785 -0.024398 0.927724 1.116124 0.580746 -0.170939
0.000870 0.009104 0.162329 -0.422926 -0.338441 0.104665
-0.000436 -0.004357 -0.020933 -0.999273 -0.967438 0.324387
0.000154 0.001453 0.005720 -0.081240 0.748951 -0.356751
-0.000080 -0.000735 -0.002830 0.020807 0.639139 -0.399462
0.000019 0.000179 0.000656 -0.004029 0.025853 0.627442
-0.000008 -0.000072 -0.000264 0.001567 -0.006284 0.577794
* p-type functions
23 4
54369194. 7742180.7 1594791.7 403722.04 118751.46 39489.176 14546.855 5828.7506
2504.3916 1143.2245 550.29017 276.83061 144.26916 76.795405 41.587288 23.013150
12.665653 6.8412648 3.6864177 1.9004196 0.9676875 0.4733940 0.1971739
0.000011 -0.000006 -0.000003 -0.000001
0.000037 -0.000019 -0.000009 -0.000004
0.000109 -0.000056 -0.000027 -0.000010
0.000298 -0.000152 -0.000075 -0.000029
0.000800 -0.000410 -0.000201 -0.000077
0.002145 -0.001105 -0.000543 -0.000208
0.005828 -0.003022 -0.001486 -0.000569
0.015967 -0.008363 -0.004123 -0.001580
0.042849 -0.022821 -0.011288 -0.004325
0.105514 -0.057829 -0.028828 -0.011076
0.217039 -0.124138 -0.062457 -0.024009
0.331607 -0.199262 -0.101847 -0.039379
0.313818 -0.165525 -0.079750 -0.030196
0.143429 0.118625 0.100055 0.041914
0.020587 0.477767 0.380701 0.162767
0.001178 0.414954 0.310808 0.125107
-0.000414 0.120667 -0.258612 -0.153761
0.000155 0.009205 -0.610319 -0.381480
-0.000147 0.000931 -0.334668 -0.196985
0.000074 -0.000154 -0.048198 0.346387
-0.000034 0.000047 -0.001165 0.567526
0.000014 -0.000034 -0.000355 0.292053
-0.000003 0.000005 0.000065 0.038995
* d-type functions
15 3
17143.743 4428.1331 1569.1091 652.26703 297.99642 144.79761 73.018190 37.600135
19.413692 9.7558259 4.7821248 2.2458991 0.9722615 0.3919583 0.1410807
0.000115 -0.000058 0.000016
0.000815 -0.000413 0.000114
0.004459 -0.002270 0.000623
0.019727 -0.010127 0.002789
0.068749 -0.035759 0.009846
0.181303 -0.096087 0.026608
0.333513 -0.174642 0.048120
0.376146 -0.165156 0.043912
0.198647 0.110923 -0.044663
0.035270 0.459053 -0.153080
0.001461 0.438698 -0.136583
0.000299 0.136871 0.128851
-0.000027 0.007607 0.439318
0.000009 0.000671 0.459339
-0.000005 -0.000119 0.210119
* f-type functions
10 1
1032.7856 328.20297 136.86844 65.596999 33.371014 17.297401 8.7805324 4.3009337
1.9824156 0.8076553
0.000235
0.002498
0.014034
0.049232
0.127723
0.247290
0.339171
0.326917
0.198827
0.056322
******************************************************************************
/Ir.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* IRIDIUM: Ir *
* =========== *
* Reference state: *
* The atomic ground state, Ir(4F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 77
* s-type functions
27 6
154077280 162362100 256476600 536570140 130788620 35093707. 10210191. 3185316.7
1047978.8 361606.83 130906.26 49287.476 19392.295 7935.9883 3324.9459 1423.7126
626.97354 252.28449 114.59108 46.252410 24.128959 9.7366503 4.9080511 1.4827094
0.7051397 0.1362317 0.0497745
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000017 -0.000006 0.000003 0.000002 0.000001 -0.000000
0.000050 -0.000019 0.000009 0.000005 0.000002 -0.000001
0.000128 -0.000049 0.000023 0.000012 0.000005 -0.000001
0.000307 -0.000118 0.000056 0.000028 0.000012 -0.000003
0.000698 -0.000269 0.000128 0.000064 0.000027 -0.000008
0.001502 -0.000579 0.000276 0.000137 0.000058 -0.000017
0.003114 -0.001202 0.000574 0.000285 0.000121 -0.000035
0.006329 -0.002449 0.001171 0.000581 0.000246 -0.000071
0.012511 -0.004883 0.002335 0.001160 0.000492 -0.000141
0.024441 -0.009623 0.004614 0.002292 0.000971 -0.000279
0.047331 -0.019090 0.009174 0.004563 0.001935 -0.000556
0.089555 -0.037100 0.017956 0.008934 0.003788 -0.001088
0.164884 -0.073084 0.035647 0.017802 0.007560 -0.002173
0.277730 -0.134670 0.067129 0.033615 0.014270 -0.004100
0.343606 -0.204378 0.104888 0.053126 0.022647 -0.006516
0.216922 -0.102220 0.051457 0.025527 0.010774 -0.003084
0.033046 0.409523 -0.335264 -0.188561 -0.082217 0.023699
-0.004243 0.623947 -0.668673 -0.414404 -0.185781 0.053961
0.002345 0.145243 0.277615 0.287562 0.145265 -0.043264
-0.001570 -0.024535 0.923840 1.117060 0.588904 -0.174701
0.000778 0.009376 0.163469 -0.413527 -0.334358 0.103856
-0.000395 -0.004557 -0.020790 -1.006952 -0.998655 0.340480
0.000141 0.001538 0.005711 -0.084934 0.714216 -0.350583
-0.000070 -0.000748 -0.002713 0.019970 0.685576 -0.411429
0.000016 0.000172 0.000589 -0.003618 0.029506 0.642030
-0.000007 -0.000071 -0.000242 0.001438 -0.007753 0.558139
* p-type functions
23 4
53288951. 7574870.5 1564127.2 399411.60 118743.75 39762.614 14630.867 5839.3648
2503.7540 1142.8892 550.21367 276.30742 143.62535 76.371145 41.444913 22.920241
12.596815 6.8110112 3.6709846 1.9291885 0.9713747 0.4632089 0.1807624
0.000012 -0.000006 -0.000003 -0.000001
0.000041 -0.000021 -0.000010 -0.000004
0.000117 -0.000060 -0.000029 -0.000012
0.000317 -0.000162 -0.000080 -0.000031
0.000841 -0.000433 -0.000213 -0.000083
0.002248 -0.001162 -0.000573 -0.000223
0.006135 -0.003191 -0.001576 -0.000613
0.016817 -0.008837 -0.004376 -0.001704
0.044931 -0.024017 -0.011935 -0.004648
0.109685 -0.060371 -0.030240 -0.011807
0.223602 -0.128491 -0.064977 -0.025395
0.336936 -0.203163 -0.104324 -0.040984
0.308524 -0.157410 -0.074961 -0.028748
0.133108 0.142842 0.117368 0.050004
0.017461 0.490284 0.395651 0.172252
0.001038 0.397448 0.285891 0.114980
-0.000415 0.106726 -0.299464 -0.179398
0.000148 0.007457 -0.613053 -0.396710
-0.000136 0.000769 -0.303480 -0.169083
0.000069 -0.000137 -0.038751 0.390340
-0.000028 0.000019 -0.001908 0.575012
0.000011 -0.000024 -0.000021 0.256705
-0.000002 0.000003 -0.000003 0.025290
* d-type functions
15 3
17150.290 4430.1401 1570.0663 652.55850 297.98838 144.81227 73.049089 37.643600
19.406176 9.7536543 4.7830041 2.2284709 0.9736501 0.3930511 0.1426496
0.000123 -0.000063 0.000018
0.000872 -0.000445 0.000127
0.004751 -0.002439 0.000696
0.020928 -0.010822 0.003093
0.072412 -0.038004 0.010887
0.188548 -0.100665 0.028922
0.340226 -0.179334 0.051433
0.372358 -0.159348 0.043302
0.187655 0.132542 -0.053524
0.030787 0.472532 -0.165478
0.001375 0.425470 -0.131665
0.000175 0.119666 0.164253
0.000003 0.004744 0.459778
-0.000007 0.001006 0.436917
-0.000001 -0.000161 0.180344
* f-type functions
10 1
832.74020 315.33614 139.46640 66.563591 33.441924 17.262282 8.8247886 4.4024321
2.0738695 0.8581059
0.000369
0.002669
0.014546
0.053091
0.138220
0.258177
0.338915
0.314281
0.184958
0.049354
******************************************************************************
/Pt.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PLATINUM: Pt *
* ============ *
* Reference state: *
* The atomic ground state, Pt(3D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 78
* s-type functions
27 6
184728550 176652230 278968410 567741310 134078650 35741727. 10452539. 3259262.7
1067587.3 364735.22 131014.15 49393.816 19432.965 7943.4799 3342.8936 1441.8872
639.36911 259.57531 118.29514 48.496136 25.205052 10.220688 5.1647690 1.5505902
0.7332968 0.1697975 0.0593446
0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000
0.000017 -0.000007 0.000003 0.000002 0.000001 -0.000000
0.000051 -0.000020 0.000010 0.000005 0.000002 -0.000001
0.000135 -0.000052 0.000025 0.000012 0.000005 -0.000002
0.000326 -0.000126 0.000060 0.000030 0.000013 -0.000004
0.000729 -0.000282 0.000135 0.000067 0.000029 -0.000008
0.001560 -0.000604 0.000289 0.000144 0.000061 -0.000017
0.003241 -0.001257 0.000601 0.000299 0.000128 -0.000036
0.006612 -0.002571 0.001231 0.000613 0.000262 -0.000073
0.013173 -0.005166 0.002475 0.001233 0.000527 -0.000147
0.025561 -0.010119 0.004860 0.002422 0.001034 -0.000288
0.049007 -0.019873 0.009569 0.004775 0.002041 -0.000568
0.092671 -0.038644 0.018738 0.009355 0.003997 -0.001114
0.168891 -0.075387 0.036861 0.018470 0.007903 -0.002201
0.278930 -0.136383 0.068138 0.034241 0.014649 -0.004087
0.339140 -0.202691 0.104288 0.053001 0.022762 -0.006339
0.211545 -0.095856 0.047546 0.023548 0.010011 -0.002811
0.032267 0.411699 -0.338025 -0.190991 -0.083998 0.023582
-0.004068 0.618610 -0.665806 -0.414293 -0.187165 0.052489
0.002247 0.144650 0.266616 0.277179 0.140915 -0.039933
-0.001486 -0.022104 0.929751 1.127851 0.600943 -0.174656
0.000738 0.008508 0.169923 -0.388080 -0.322357 0.101160
-0.000374 -0.004123 -0.021493 -1.026997 -1.022456 0.331669
0.000135 0.001402 0.006008 -0.088459 0.738285 -0.338583
-0.000071 -0.000718 -0.003009 0.022213 0.663533 -0.406304
0.000018 0.000183 0.000728 -0.004526 0.032222 0.438703
-0.000007 -0.000067 -0.000267 0.001611 -0.006569 0.757775
* p-type functions
23 4
52551826. 7544646.5 1560249.7 397866.06 118939.82 39790.141 14639.627 5842.5603
2502.6396 1143.0125 550.14265 276.24427 143.58046 76.283759 41.438911 22.887043
12.581973 6.8032374 3.6625440 1.9322378 0.9713806 0.4599298 0.1762527
0.000013 -0.000007 -0.000003 -0.000001
0.000043 -0.000022 -0.000011 -0.000004
0.000125 -0.000064 -0.000032 -0.000012
0.000336 -0.000173 -0.000086 -0.000034
0.000888 -0.000458 -0.000227 -0.000089
0.002380 -0.001233 -0.000611 -0.000240
0.006459 -0.003370 -0.001672 -0.000656
0.017691 -0.009325 -0.004639 -0.001823
0.047034 -0.025232 -0.012599 -0.004953
0.113911 -0.062958 -0.031684 -0.012488
0.230055 -0.132810 -0.067514 -0.026641
0.340316 -0.205797 -0.106131 -0.042085
0.302706 -0.149049 -0.070073 -0.026994
0.124590 0.164550 0.133542 0.057449
0.014907 0.500655 0.408369 0.179879
0.000997 0.380569 0.261419 0.103591
-0.000459 0.094768 -0.336262 -0.201851
0.000170 0.006390 -0.613354 -0.409486
-0.000143 0.000518 -0.275564 -0.132097
0.000074 -0.000070 -0.030768 0.431206
-0.000029 -0.000023 -0.001937 0.557914
0.000011 -0.000013 0.000005 0.231954
-0.000002 -0.000001 -0.000045 0.020751
* d-type functions
15 3
17132.605 4433.0328 1570.7842 653.07126 297.93171 144.82256 73.095243 37.674886
19.391481 9.7570972 4.7940839 2.2117054 0.9749756 0.3898125 0.1366722
0.000132 -0.000068 0.000019
0.000932 -0.000479 0.000137
0.005054 -0.002616 0.000749
0.022169 -0.011548 0.003300
0.076246 -0.040372 0.011602
0.195705 -0.105242 0.030229
0.346681 -0.183889 0.052944
0.368155 -0.152664 0.040658
0.176686 0.154489 -0.060583
0.026789 0.483636 -0.171661
0.001306 0.410847 -0.119188
0.000076 0.104409 0.192335
0.000022 0.002821 0.453058
-0.000022 0.001463 0.421967
-0.000000 -0.000087 0.189776
* f-type functions
10 1
1438.0312 458.67494 181.97510 81.000401 38.248610 18.816155 9.2984602 4.5320724
2.1117028 0.8734324
0.000128
0.001442
0.010011
0.044854
0.134573
0.269446
0.357284
0.318992
0.170926
0.040892
******************************************************************************
/Au.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* GOLD: Au *
* ======== *
* Reference state: *
* The atomic ground state, Au(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 79
* s-type functions
27 6
182929160 179153950 279149500 570424400 137601600 37040264. 10608426. 3276226.1
1078814.7 370018.56 133008.38 49955.339 19510.300 7934.2639 3348.3330 1452.8423
647.58292 266.28397 121.75325 50.355493 26.104885 10.566874 5.3726006 1.6183897
0.7517503 0.1500032 0.0528263
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000018 -0.000007 0.000003 0.000002 0.000001 -0.000000
0.000055 -0.000021 0.000010 0.000005 0.000002 -0.000001
0.000142 -0.000055 0.000027 0.000013 0.000006 -0.000002
0.000335 -0.000130 0.000063 0.000031 0.000013 -0.000004
0.000761 -0.000296 0.000142 0.000071 0.000030 -0.000008
0.001662 -0.000646 0.000310 0.000155 0.000067 -0.000018
0.003402 -0.001326 0.000635 0.000317 0.000137 -0.000037
0.006863 -0.002682 0.001286 0.000643 0.000277 -0.000076
0.013633 -0.005372 0.002579 0.001289 0.000556 -0.000152
0.026428 -0.010517 0.005060 0.002530 0.001092 -0.000299
0.050831 -0.020718 0.009995 0.005004 0.002160 -0.000591
0.096294 -0.040422 0.019639 0.009837 0.004246 -0.001162
0.173646 -0.078058 0.038255 0.019237 0.008313 -0.002274
0.280803 -0.138557 0.069404 0.034993 0.015128 -0.004143
0.335202 -0.201329 0.103816 0.052970 0.022971 -0.006285
0.204732 -0.087831 0.042727 0.021008 0.009026 -0.002479
0.030522 0.415754 -0.342824 -0.194441 -0.086512 0.023821
-0.003500 0.612813 -0.661811 -0.414114 -0.188955 0.052132
0.001881 0.143118 0.268165 0.281256 0.144027 -0.040385
-0.001224 -0.020738 0.930199 1.130731 0.611411 -0.174100
0.000605 0.008025 0.170556 -0.391047 -0.334709 0.102163
-0.000305 -0.003894 -0.022141 -1.027463 -1.034074 0.332612
0.000105 0.001256 0.005835 -0.085346 0.783406 -0.366067
-0.000051 -0.000601 -0.002748 0.019919 0.636224 -0.358716
0.000012 0.000143 0.000617 -0.003793 0.025451 0.552858
-0.000005 -0.000057 -0.000244 0.001462 -0.005458 0.633788
* p-type functions
23 4
52550552. 7344145.2 1542720.3 397769.68 118921.02 39903.694 14671.297 5843.2763
2501.9242 1142.9128 550.15701 276.17684 143.47346 76.033991 41.438478 22.907685
12.526282 6.7923370 3.6542217 1.9405845 0.9681845 0.4515640 0.1646814
0.000014 -0.000007 -0.000004 -0.000001
0.000047 -0.000024 -0.000012 -0.000005
0.000132 -0.000068 -0.000034 -0.000013
0.000356 -0.000184 -0.000091 -0.000036
0.000939 -0.000486 -0.000241 -0.000096
0.002504 -0.001301 -0.000647 -0.000258
0.006809 -0.003562 -0.001775 -0.000706
0.018603 -0.009838 -0.004916 -0.001958
0.049193 -0.026483 -0.013284 -0.005294
0.118234 -0.065624 -0.033183 -0.013254
0.236355 -0.137043 -0.070009 -0.028009
0.343525 -0.208323 -0.107914 -0.043358
0.296730 -0.139665 -0.064347 -0.024979
0.116345 0.187118 0.150512 0.065756
0.012193 0.506862 0.418338 0.187034
0.001213 0.364187 0.234210 0.091223
-0.000648 0.084970 -0.372260 -0.226935
0.000288 0.004608 -0.608264 -0.419323
-0.000207 0.000715 -0.248476 -0.093997
0.000107 -0.000216 -0.024335 0.471600
-0.000042 0.000028 -0.001971 0.547470
0.000015 -0.000031 0.000071 0.199419
-0.000003 0.000003 -0.000052 0.014007
* d-type functions
15 3
16934.048 4453.9466 1580.3312 653.18404 297.76176 144.94472 73.143912 37.729467
19.439955 9.7693369 4.8084185 2.2101367 0.9782285 0.3958064 0.1420337
0.000142 -0.000074 0.000022
0.000979 -0.000507 0.000149
0.005353 -0.002792 0.000824
0.023575 -0.012379 0.003642
0.080028 -0.042736 0.012667
0.202754 -0.109895 0.032495
0.353083 -0.188261 0.055913
0.362398 -0.145356 0.038994
0.166480 0.175592 -0.069747
0.023747 0.494674 -0.182887
0.001083 0.394113 -0.109022
0.000068 0.090912 0.227015
0.000024 0.001178 0.462955
-0.000011 0.001070 0.398360
0.000003 -0.000271 0.165388
* f-type functions
10 1
1273.3749 431.81235 182.23462 85.326812 41.900789 21.305811 10.796232 5.3227245
2.4860055 1.0232078
0.000181
0.001715
0.010182
0.041793
0.120806
0.245793
0.346789
0.335410
0.191709
0.047674
******************************************************************************
/Hg.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* MERCURY: Hg *
* =========== *
* Reference state: *
* The atomic ground state, Hg(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 80
* s-type functions
27 6
192779210 191872560 303134630 604682560 142298630 37651363. 10819765. 3314133.2
1084161.3 372437.76 133497.60 50068.919 19574.362 7957.6083 3348.6115 1456.4912
653.79251 272.33151 125.03871 52.166627 27.064125 11.086042 5.6518041 1.7715031
0.8416856 0.1700043 0.0595665
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000018 -0.000007 0.000003 0.000002 0.000001 -0.000000
0.000056 -0.000022 0.000010 0.000005 0.000002 -0.000001
0.000148 -0.000058 0.000028 0.000014 0.000006 -0.000002
0.000356 -0.000139 0.000067 0.000033 0.000015 -0.000004
0.000800 -0.000313 0.000150 0.000075 0.000033 -0.000010
0.001734 -0.000678 0.000325 0.000163 0.000071 -0.000021
0.003596 -0.001408 0.000676 0.000339 0.000148 -0.000043
0.007187 -0.002822 0.001356 0.000680 0.000297 -0.000086
0.014218 -0.005631 0.002707 0.001358 0.000594 -0.000173
0.027589 -0.011039 0.005321 0.002669 0.001168 -0.000339
0.052699 -0.021597 0.010439 0.005243 0.002296 -0.000667
0.099087 -0.041869 0.020381 0.010245 0.004484 -0.001303
0.178199 -0.080648 0.039612 0.019987 0.008762 -0.002545
0.284938 -0.141917 0.071270 0.036069 0.015812 -0.004595
0.330928 -0.199887 0.103308 0.052887 0.023275 -0.006765
0.196610 -0.078078 0.036843 0.017970 0.007774 -0.002252
0.028767 0.421057 -0.349056 -0.199048 -0.089801 0.026211
-0.003088 0.605655 -0.656368 -0.412455 -0.191273 0.056149
0.001647 0.141158 0.271472 0.284722 0.148821 -0.044689
-0.001077 -0.019811 0.926037 1.133708 0.622024 -0.187752
0.000539 0.007822 0.173670 -0.374674 -0.324177 0.104023
-0.000275 -0.003845 -0.021993 -1.039688 -1.074593 0.372549
0.000098 0.001290 0.006070 -0.091375 0.737133 -0.378095
-0.000048 -0.000612 -0.002831 0.020125 0.693891 -0.406463
0.000011 0.000139 0.000603 -0.003597 0.029363 0.608352
-0.000004 -0.000054 -0.000235 0.001351 -0.006935 0.596153
* p-type functions
23 4
60414736. 8230854.0 1657480.6 417529.52 122583.79 40494.991 14758.870 5887.4150
2525.3016 1150.2125 551.02488 274.59985 140.58609 72.343928 38.501327 20.598712
10.845765 5.6872593 2.7468201 1.4989635 0.8273500 0.4565270 0.1900826
0.000014 -0.000007 -0.000003 0.000001
0.000047 -0.000024 -0.000012 0.000005
0.000136 -0.000070 -0.000035 0.000014
0.000368 -0.000190 -0.000095 0.000038
0.000981 -0.000509 -0.000254 0.000103
0.002639 -0.001375 -0.000687 0.000278
0.007146 -0.003748 -0.001875 0.000760
0.019270 -0.010223 -0.005131 0.002079
0.050863 -0.027463 -0.013836 0.005619
0.122453 -0.068248 -0.034673 0.014083
0.244111 -0.142071 -0.072917 0.029755
0.351847 -0.214057 -0.111372 0.045418
0.294561 -0.125953 -0.055117 0.021769
0.102091 0.251386 0.199583 -0.089783
0.005929 0.544337 0.457409 -0.206710
0.001586 0.305296 0.110854 -0.030661
-0.001011 0.045514 -0.543624 0.348471
0.000514 0.001941 -0.554996 0.393151
-0.000370 -0.000092 -0.123979 -0.198809
0.000288 0.000099 0.008028 -0.539530
-0.000165 -0.000125 -0.006341 -0.354309
0.000064 0.000036 0.001863 -0.136400
-0.000011 -0.000008 -0.000296 -0.015363
* d-type functions
15 3
17129.664 4453.1659 1601.7309 665.26822 301.16853 145.32736 73.035413 37.706699
19.502164 9.8922531 4.9397414 2.3245438 1.0531057 0.4413688 0.1662437
0.000152 -0.000079 0.000025
0.001038 -0.000541 0.000168
0.005483 -0.002882 0.000900
0.024209 -0.012797 0.003984
0.083586 -0.045001 0.014116
0.211595 -0.115458 0.036136
0.360180 -0.193015 0.060643
0.355048 -0.135871 0.037613
0.155725 0.193378 -0.080735
0.021343 0.494155 -0.194522
0.001051 0.379334 -0.107308
0.000036 0.087326 0.241362
0.000034 0.001750 0.472039
-0.000015 0.000880 0.384335
0.000004 -0.000219 0.140363
* f-type functions
10 1
1323.2654 442.37913 184.99816 86.046064 42.132399 21.345359 10.820075 5.3886113
2.5606799 1.0806275
0.000186
0.001798
0.010898
0.044672
0.128528
0.257165
0.350452
0.324090
0.176700
0.041402
******************************************************************************
/Tl.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* TALLIUM: Tl *
* =========== *
* Reference state: *
* The atomic ground state, Tl(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 81
* s-type functions
27 6
202322340 202599660 311559260 625575250 145472810 37733841. 10816442. 3342794.6
1091200.2 373126.67 133763.45 50138.728 19591.169 7964.2342 3351.7937 1456.3509
654.26556 274.73519 126.26532 51.889216 27.235744 11.391258 5.8286016 1.9124685
0.9204081 0.1973341 0.0721443
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000019 -0.000008 0.000004 0.000002 0.000001 -0.000000
0.000059 -0.000023 0.000011 0.000006 0.000003 -0.000001
0.000154 -0.000061 0.000029 0.000015 0.000006 -0.000002
0.000378 -0.000149 0.000071 0.000036 0.000016 -0.000005
0.000857 -0.000336 0.000162 0.000081 0.000036 -0.000011
0.001822 -0.000715 0.000344 0.000173 0.000077 -0.000024
0.003752 -0.001476 0.000710 0.000357 0.000158 -0.000050
0.007561 -0.002984 0.001436 0.000722 0.000320 -0.000101
0.014887 -0.005926 0.002854 0.001436 0.000636 -0.000201
0.028726 -0.011556 0.005580 0.002808 0.001245 -0.000394
0.054708 -0.022549 0.010916 0.005501 0.002439 -0.000772
0.102266 -0.043493 0.021222 0.010703 0.004745 -0.001503
0.182406 -0.083162 0.040910 0.020711 0.009194 -0.002911
0.288589 -0.144964 0.073061 0.037105 0.016477 -0.005219
0.328879 -0.199912 0.103338 0.053091 0.023659 -0.007498
0.187583 -0.064928 0.029284 0.013949 0.006071 -0.001913
0.025851 0.437045 -0.367393 -0.210734 -0.096411 0.030686
-0.002547 0.595315 -0.644432 -0.407720 -0.191721 0.061404
0.001342 0.132128 0.329926 0.346114 0.183426 -0.060151
-0.000918 -0.022033 0.888233 1.102815 0.616537 -0.203383
0.000470 0.008724 0.159582 -0.420352 -0.364305 0.127945
-0.000242 -0.004319 -0.018842 -1.014359 -1.080805 0.413451
0.000090 0.001512 0.005356 -0.090603 0.722590 -0.411596
-0.000044 -0.000715 -0.002483 0.018576 0.725434 -0.472132
0.000010 0.000167 0.000538 -0.003367 0.032029 0.692682
-0.000004 -0.000065 -0.000209 0.001258 -0.007497 0.542524
* p-type functions
23 5
58291947. 8264123.0 1690365.3 424726.89 123806.19 40665.653 14806.764 5892.5590
2526.1879 1151.5387 551.21142 274.32566 140.47882 72.605915 38.658712 20.617630
10.661808 5.5055026 2.5985549 1.2618990 0.5627363 0.1454531 0.0446884
0.000015 -0.000008 -0.000004 -0.000002 -0.000000
0.000049 -0.000025 -0.000013 -0.000005 -0.000001
0.000142 -0.000073 -0.000037 -0.000015 -0.000003
0.000387 -0.000200 -0.000100 -0.000041 -0.000009
0.001036 -0.000539 -0.000270 -0.000111 -0.000024
0.002780 -0.001452 -0.000729 -0.000300 -0.000065
0.007509 -0.003950 -0.001985 -0.000819 -0.000177
0.020244 -0.010771 -0.005430 -0.002240 -0.000482
0.053033 -0.028742 -0.014546 -0.006017 -0.001303
0.126763 -0.070909 -0.036191 -0.014966 -0.003215
0.250740 -0.146632 -0.075626 -0.031442 -0.006832
0.354613 -0.215815 -0.112714 -0.046768 -0.009979
0.286233 -0.114694 -0.048097 -0.019181 -0.004406
0.094375 0.271323 0.215505 0.099024 0.022362
0.005497 0.545485 0.462782 0.212863 0.045122
0.001081 0.290181 0.073116 0.011036 0.004523
-0.000661 0.039124 -0.594081 -0.394906 -0.096205
0.000264 0.000980 -0.522141 -0.373288 -0.078173
-0.000136 0.000071 -0.086765 0.357172 0.090215
0.000069 -0.000077 0.002081 0.653045 0.229654
-0.000020 -0.000008 -0.001273 0.247837 0.003935
0.000005 -0.000001 0.000243 0.010586 -0.537146
-0.000002 0.000000 -0.000071 -0.001177 -0.578066
* d-type functions
15 3
16081.381 4220.1581 1513.1209 640.35780 300.42141 150.37046 77.992852 41.314732
21.882602 11.372795 5.8559360 2.9260748 1.3535144 0.5773119 0.2203296
0.000178 -0.000093 0.000031
0.001222 -0.000642 0.000211
0.006433 -0.003405 0.001120
0.026368 -0.014056 0.004627
0.083572 -0.045327 0.014971
0.200554 -0.110261 0.036495
0.338959 -0.183276 0.060538
0.352828 -0.147866 0.045156
0.176401 0.141194 -0.066651
0.031024 0.457237 -0.188669
0.001521 0.413754 -0.152866
0.000180 0.130178 0.165812
0.000000 0.009063 0.473093
-0.000002 0.000321 0.431431
0.000000 -0.000055 0.155096
* f-type functions
10 1
1662.2083 484.85710 190.46172 86.394508 41.945751 21.263502 10.852911 5.4735966
2.6447503 1.1422553
0.000137
0.001746
0.011697
0.048739
0.138204
0.266684
0.350689
0.312424
0.163621
0.036313
******************************************************************************
/Pb.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* LEAD: Pb *
* ======== *
* Reference state: *
* The atomic ground state, Pb(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 82
* s-type functions
27 6
234992680 222814460 339219740 661849100 153427630 40151044. 11448208. 3483413.5
1123278.5 380127.09 135326.18 50509.879 19673.845 7974.8712 3352.6520 1459.5502
658.29504 282.03427 130.54573 54.944971 28.651790 11.942760 6.1563706 2.0214087
0.9954877 0.2324510 0.0873672
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000020 -0.000008 0.000004 0.000002 0.000001 -0.000000
0.000060 -0.000024 0.000012 0.000006 0.000003 -0.000001
0.000161 -0.000064 0.000031 0.000015 0.000007 -0.000002
0.000386 -0.000152 0.000073 0.000037 0.000017 -0.000006
0.000869 -0.000343 0.000165 0.000083 0.000037 -0.000013
0.001877 -0.000740 0.000356 0.000180 0.000081 -0.000027
0.003897 -0.001541 0.000742 0.000374 0.000168 -0.000056
0.007868 -0.003121 0.001504 0.000759 0.000340 -0.000114
0.015518 -0.006207 0.002994 0.001511 0.000678 -0.000228
0.029862 -0.012079 0.005842 0.002950 0.001324 -0.000445
0.056687 -0.023487 0.011391 0.005759 0.002586 -0.000868
0.105554 -0.045202 0.022092 0.011179 0.005018 -0.001685
0.187127 -0.085869 0.042347 0.021511 0.009670 -0.003247
0.291752 -0.148011 0.074741 0.038088 0.017127 -0.005754
0.325096 -0.198012 0.102641 0.052918 0.023883 -0.008026
0.179451 -0.055320 0.023034 0.010591 0.004605 -0.001537
0.023791 0.437469 -0.368138 -0.212004 -0.098250 0.033184
-0.001847 0.588093 -0.640793 -0.407202 -0.194071 0.065932
0.000899 0.133268 0.303417 0.319921 0.171956 -0.059809
-0.000593 -0.018923 0.904990 1.122526 0.635852 -0.223080
0.000299 0.007671 0.170879 -0.380580 -0.340717 0.128101
-0.000153 -0.003871 -0.021454 -1.039291 -1.119025 0.455937
0.000059 0.001396 0.006329 -0.098660 0.713337 -0.438930
-0.000030 -0.000690 -0.003073 0.021778 0.738578 -0.522559
0.000007 0.000168 0.000701 -0.004080 0.033798 0.717153
-0.000003 -0.000064 -0.000265 0.001484 -0.007289 0.547553
* p-type functions
23 5
58513559. 8287918.5 1694252.3 425394.73 123910.25 40684.536 14808.510 5892.8396
2526.3830 1151.5518 551.16897 274.27899 140.44470 72.545970 38.664235 20.608668
10.667929 5.5198214 2.5679298 1.2440634 0.5657088 0.1727680 0.0576683
0.000016 -0.000008 -0.000004 -0.000002 -0.000000
0.000052 -0.000027 -0.000013 -0.000006 -0.000001
0.000150 -0.000078 -0.000039 -0.000016 -0.000004
0.000409 -0.000213 -0.000107 -0.000045 -0.000011
0.001096 -0.000571 -0.000287 -0.000121 -0.000030
0.002934 -0.001537 -0.000774 -0.000325 -0.000082
0.007902 -0.004169 -0.002104 -0.000884 -0.000222
0.021223 -0.011327 -0.005734 -0.002407 -0.000603
0.055337 -0.030095 -0.015300 -0.006446 -0.001624
0.131331 -0.073759 -0.037814 -0.015912 -0.003984
0.256927 -0.150889 -0.078209 -0.033135 -0.008374
0.356470 -0.217116 -0.113766 -0.047977 -0.011948
0.278638 -0.102546 -0.040457 -0.016297 -0.004339
0.087242 0.293839 0.234413 0.110251 0.028801
0.004412 0.544120 0.464307 0.216627 0.053862
0.001015 0.271966 0.036192 -0.007680 -0.000262
-0.000632 0.033648 -0.616574 -0.426382 -0.120316
0.000250 0.000961 -0.496612 -0.349724 -0.086414
-0.000125 -0.000048 -0.074143 0.430551 0.136062
0.000068 -0.000034 0.002983 0.635848 0.265486
-0.000023 -0.000019 -0.001416 0.197874 -0.021879
0.000006 0.000003 0.000335 0.007632 -0.594359
-0.000002 -0.000001 -0.000094 -0.000321 -0.511444
* d-type functions
15 3
16085.869 4193.3524 1504.4436 638.47001 300.13277 150.55759 78.122687 41.359848
21.886127 11.382111 5.8721267 2.9223768 1.3859686 0.6133703 0.2433394
0.000191 0.000101 0.000035
0.001321 0.000699 0.000240
0.006880 0.003668 0.001263
0.027905 0.014981 0.005153
0.087407 0.047782 0.016534
0.206821 0.114463 0.039583
0.344616 0.187214 0.064817
0.348457 0.140779 0.043788
0.166552 -0.161538 -0.077841
0.027415 -0.467750 -0.204590
0.001336 -0.400285 -0.145525
0.000120 -0.115899 0.198909
0.000011 -0.006408 0.483001
-0.000007 -0.000605 0.406556
0.000002 0.000153 0.128073
* f-type functions
10 1
1293.0021 443.41623 189.94925 91.874226 47.213791 25.138176 13.351898 6.8580381
3.3099138 1.4143033
0.000232
0.002102
0.011730
0.043281
0.115623
0.227785
0.328039
0.338753
0.206061
0.051032
******************************************************************************
/Bi.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BISMUTH: Bi *
* =========== *
* Reference state: *
* The atomic ground state, Bi(4S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 83
* s-type functions
27 6
240628580 228096390 344628210 674502230 155694790 40651160. 11560254. 3512755.2
1128014.0 380969.30 135379.05 50527.834 19697.323 7979.0262 3349.7459 1457.4575
658.41402 284.09184 131.78503 54.629074 28.745817 12.110242 6.3011136 2.1494104
1.0677106 0.2671410 0.1020699
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000021 -0.000008 0.000004 0.000002 0.000001 -0.000000
0.000064 -0.000025 0.000012 0.000006 0.000003 -0.000001
0.000170 -0.000067 0.000032 0.000017 0.000008 -0.000003
0.000408 -0.000162 0.000078 0.000039 0.000018 -0.000006
0.000917 -0.000363 0.000175 0.000089 0.000040 -0.000014
0.001973 -0.000782 0.000377 0.000191 0.000087 -0.000030
0.004095 -0.001627 0.000785 0.000397 0.000180 -0.000063
0.008264 -0.003295 0.001591 0.000805 0.000366 -0.000128
0.016238 -0.006529 0.003154 0.001597 0.000725 -0.000255
0.031155 -0.012672 0.006140 0.003110 0.001412 -0.000496
0.058730 -0.024477 0.011890 0.006031 0.002740 -0.000962
0.108750 -0.046873 0.022960 0.011654 0.005296 -0.001860
0.191703 -0.088629 0.043776 0.022313 0.010152 -0.003564
0.295480 -0.151173 0.076599 0.039159 0.017828 -0.006263
0.321853 -0.197046 0.102110 0.052851 0.024136 -0.008481
0.170623 -0.041004 0.014529 0.005910 0.002516 -0.000872
0.021285 0.452274 -0.386150 -0.223524 -0.105022 0.037109
-0.001484 0.576741 -0.626548 -0.401176 -0.193693 0.068839
0.000691 0.124758 0.362590 0.385433 0.209890 -0.076404
-0.000474 -0.021044 0.867919 1.087170 0.627684 -0.231009
0.000245 0.008639 0.155072 -0.442339 -0.398930 0.157931
-0.000128 -0.004463 -0.019568 -1.000781 -1.109885 0.478040
0.000050 0.001668 0.005829 -0.095104 0.726677 -0.473634
-0.000026 -0.000827 -0.002827 0.019966 0.745640 -0.563557
0.000006 0.000207 0.000659 -0.003815 0.034151 0.742802
-0.000002 -0.000076 -0.000240 0.001346 -0.006740 0.549655
* p-type functions
23 5
58730496. 8314476.0 1697618.8 426053.30 124030.12 40689.092 14811.776 5893.1265
2526.2925 1151.7227 551.07472 274.24988 140.46722 72.494510 38.653022 20.583442
10.692111 5.5586880 2.5810616 1.2386791 0.5549567 0.1959924 0.0693458
0.000017 -0.000009 -0.000004 -0.000002 0.000000
0.000055 -0.000029 -0.000014 -0.000006 0.000002
0.000159 -0.000083 -0.000042 -0.000018 0.000005
0.000433 -0.000226 -0.000114 -0.000049 0.000013
0.001159 -0.000605 -0.000306 -0.000131 0.000036
0.003095 -0.001625 -0.000822 -0.000351 0.000097
0.008308 -0.004394 -0.002227 -0.000953 0.000264
0.022247 -0.011910 -0.006054 -0.002586 0.000715
0.057690 -0.031482 -0.016077 -0.006894 0.001913
0.135950 -0.076658 -0.039472 -0.016897 0.004668
0.263113 -0.155160 -0.080822 -0.034864 0.009702
0.357703 -0.217913 -0.114514 -0.049082 0.013503
0.270889 -0.089819 -0.032370 -0.013015 0.003796
0.080591 0.316106 0.253703 0.121868 -0.034906
0.003457 0.541406 0.463694 0.219556 -0.060579
0.000968 0.253833 -0.001403 -0.028373 0.006982
-0.000616 0.028653 -0.633819 -0.454328 0.140868
0.000244 0.001050 -0.470432 -0.325914 0.089732
-0.000118 -0.000177 -0.064916 0.490757 -0.180380
0.000065 0.000018 0.002967 0.626763 -0.290835
-0.000024 -0.000036 -0.001369 0.152843 0.059814
0.000008 0.000010 0.000400 0.003403 0.630790
-0.000002 -0.000003 -0.000110 0.000325 0.458595
* d-type functions
15 3
16038.922 4162.7671 1493.2680 636.17893 300.19669 150.71473 78.150152 41.403834
21.913244 11.392226 5.8708730 2.9079721 1.3928501 0.6322008 0.2574746
0.000205 0.000109 0.000039
0.001428 0.000760 0.000271
0.007379 0.003961 0.001419
0.029444 0.015917 0.005691
0.091135 0.050207 0.018081
0.213784 0.119073 0.042792
0.350013 0.190939 0.068793
0.342637 0.132474 0.041592
0.157321 -0.181112 -0.089407
0.024216 -0.478906 -0.219999
0.001190 -0.385798 -0.135277
0.000052 -0.101509 0.239773
0.000029 -0.004294 0.496459
-0.000015 -0.000643 0.372596
0.000005 0.000187 0.100765
* f-type functions
10 1
1293.1490 442.45050 189.92104 91.584137 47.062874 25.131198 13.357806 6.9337984
3.4247290 1.5159795
0.000256
0.002300
0.012746
0.046948
0.122697
0.236857
0.332357
0.326770
0.191566
0.047221
******************************************************************************
/Po.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* POLONIUM: Po *
* ============ *
* Reference state: *
* The atomic ground state, Po(3P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 84
* s-type functions
27 6
303825700 279565760 421176740 807365450 181116870 45526749. 12517696. 3707411.2
1167918.5 389538.30 136676.35 50455.141 19602.527 7971.0239 3373.8125 1480.2229
672.43376 293.33007 136.54197 57.353962 30.110985 12.713100 6.6407521 2.3100669
1.1662976 0.2997868 0.1159634
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000020 -0.000008 0.000004 0.000002 0.000001 -0.000000
0.000060 -0.000024 0.000012 0.000006 0.000003 -0.000001
0.000163 -0.000065 0.000031 0.000016 0.000007 -0.000003
0.000403 -0.000161 0.000078 0.000039 0.000018 -0.000007
0.000929 -0.000370 0.000179 0.000091 0.000042 -0.000015
0.002027 -0.000808 0.000390 0.000198 0.000091 -0.000033
0.004247 -0.001696 0.000819 0.000416 0.000191 -0.000070
0.008595 -0.003445 0.001665 0.000845 0.000389 -0.000142
0.016923 -0.006838 0.003309 0.001681 0.000772 -0.000282
0.032666 -0.013360 0.006483 0.003294 0.001514 -0.000552
0.061445 -0.025755 0.012534 0.006377 0.002932 -0.001070
0.112395 -0.048792 0.023942 0.012193 0.005606 -0.002046
0.194713 -0.090668 0.044885 0.022951 0.010567 -0.003857
0.294481 -0.151829 0.077078 0.039537 0.018210 -0.006648
0.316727 -0.193806 0.100575 0.052203 0.024132 -0.008817
0.166965 -0.036117 0.011132 0.004086 0.001660 -0.000585
0.020824 0.449564 -0.384100 -0.223265 -0.106117 0.038968
-0.001232 0.574295 -0.625862 -0.401795 -0.196559 0.072694
0.000538 0.126578 0.342045 0.364716 0.201782 -0.076593
-0.000363 -0.019600 0.879586 1.104497 0.644913 -0.246881
0.000185 0.008186 0.163870 -0.409362 -0.375962 0.154801
-0.000096 -0.004297 -0.021111 -1.022188 -1.153013 0.520441
0.000039 0.001653 0.006517 -0.102108 0.692890 -0.479179
-0.000020 -0.000825 -0.003181 0.020927 0.786782 -0.621527
0.000005 0.000205 0.000737 -0.003878 0.037342 0.777393
-0.000002 -0.000075 -0.000265 0.001352 -0.007177 0.538241
* p-type functions
23 5
58771546. 8337377.7 1703969.0 426383.62 124017.20 40735.342 14808.201 5891.4147
2527.1432 1151.6893 550.83106 274.24247 140.53069 72.403607 38.646565 20.596185
10.716990 5.5922886 2.6258951 1.2496708 0.5333552 0.2073284 0.0738376
0.000018 -0.000009 -0.000005 -0.000002 0.000001
0.000058 -0.000030 -0.000015 -0.000007 0.000002
0.000169 -0.000088 -0.000044 -0.000019 0.000006
0.000460 -0.000240 -0.000122 -0.000053 0.000016
0.001223 -0.000640 -0.000325 -0.000141 0.000042
0.003260 -0.001717 -0.000872 -0.000378 0.000112
0.008746 -0.004639 -0.002361 -0.001026 0.000304
0.023286 -0.012505 -0.006383 -0.002771 0.000819
0.060088 -0.032900 -0.016875 -0.007354 0.002179
0.140754 -0.079688 -0.041212 -0.017932 0.005296
0.269172 -0.159351 -0.083404 -0.036577 0.010862
0.358333 -0.218267 -0.115018 -0.050075 0.014746
0.263079 -0.076342 -0.023627 -0.009210 0.002843
0.074387 0.338170 0.273226 0.133699 -0.040737
0.002540 0.535930 0.460240 0.221167 -0.065602
0.000974 0.236676 -0.038647 -0.050565 0.015143
-0.000626 0.024695 -0.649843 -0.480944 0.158995
0.000254 0.000971 -0.442590 -0.300835 0.089155
-0.000118 -0.000221 -0.056441 0.538790 -0.220801
0.000063 0.000026 0.001971 0.619703 -0.308417
-0.000024 -0.000037 -0.000963 0.118509 0.129902
0.000009 0.000013 0.000347 -0.000809 0.641819
-0.000003 -0.000003 -0.000079 0.001411 0.409310
* d-type functions
15 3
15052.151 3920.4730 1412.3766 601.32139 282.89619 142.61242 75.105906 40.961628
22.612538 12.214974 6.5198907 3.3539380 1.6411025 0.7562755 0.3088818
0.000242 0.000130 0.000048
0.001682 0.000902 0.000333
0.008633 0.004666 0.001729
0.034340 0.018716 0.006939
0.104242 0.057922 0.021585
0.230757 0.129410 0.048225
0.348617 0.189582 0.070446
0.315242 0.113823 0.035727
0.146332 -0.172519 -0.089074
0.027201 -0.447761 -0.213260
0.001074 -0.394763 -0.158914
0.000329 -0.125769 0.192358
-0.000087 -0.008769 0.494938
0.000032 -0.000455 0.404576
-0.000008 0.000144 0.112935
* f-type functions
10 1
1259.4186 444.54231 189.97698 91.459634 47.073097 25.139700 13.361140 6.9399797
3.4346690 1.5357901
0.000285
0.002469
0.013894
0.050316
0.129806
0.246022
0.337791
0.320384
0.175885
0.038567
******************************************************************************
/At.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ASTATINE: At *
* ============ *
* Reference state: *
* The atomic ground state, At(2P) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 85
* s-type functions
27 6
374148340 336903160 484125500 897218730 198647800 48611909. 13058480. 3800514.0
1186410.5 392484.80 137184.48 50505.962 19565.763 7954.1328 3370.6250 1482.1482
674.92787 298.58232 139.89204 59.474906 31.239587 13.498944 7.0056646 2.4258219
1.2592656 0.3287592 0.1267630
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000019 -0.000008 0.000004 0.000002 0.000001 -0.000000
0.000061 -0.000024 0.000012 0.000006 0.000003 -0.000001
0.000165 -0.000066 0.000032 0.000016 0.000008 -0.000003
0.000409 -0.000164 0.000079 0.000040 0.000019 -0.000007
0.000964 -0.000386 0.000187 0.000095 0.000044 -0.000017
0.002121 -0.000850 0.000411 0.000209 0.000097 -0.000037
0.004448 -0.001785 0.000864 0.000440 0.000204 -0.000077
0.008997 -0.003625 0.001755 0.000894 0.000415 -0.000156
0.017717 -0.007196 0.003488 0.001777 0.000826 -0.000311
0.034010 -0.013989 0.006799 0.003465 0.001610 -0.000606
0.063867 -0.026925 0.013126 0.006699 0.003114 -0.001172
0.116149 -0.050776 0.024959 0.012752 0.005930 -0.002233
0.199097 -0.093388 0.046336 0.023765 0.011063 -0.004166
0.296748 -0.154372 0.078534 0.040428 0.018839 -0.007095
0.312397 -0.191290 0.099414 0.051730 0.024167 -0.009109
0.159376 -0.024424 0.003422 -0.000080 -0.000256 0.000124
0.018761 0.454496 -0.390394 -0.228237 -0.109907 0.041641
-0.000717 0.564620 -0.617833 -0.397964 -0.196806 0.075143
0.000218 0.124720 0.342744 0.364244 0.203260 -0.079748
-0.000142 -0.018563 0.875468 1.110529 0.659310 -0.260793
0.000061 0.007826 0.167167 -0.377428 -0.356435 0.151591
-0.000025 -0.003997 -0.018100 -1.050029 -1.191713 0.558055
0.000010 0.001582 0.005826 -0.110620 0.677184 -0.496486
-0.000005 -0.000814 -0.002941 0.024416 0.803370 -0.655179
0.000001 0.000195 0.000655 -0.004317 0.040459 0.825194
-0.000000 -0.000070 -0.000230 0.001483 -0.007850 0.510309
* p-type functions
23 5
59841748. 8362516.2 1698039.8 426876.15 124330.22 40717.501 14805.256 5890.3715
2527.0066 1151.8135 551.01256 274.02856 140.24469 72.321707 38.604492 20.568223
10.749893 5.6311137 2.6656138 1.2704067 0.5223676 0.2151501 0.0789061
0.000019 -0.000010 -0.000005 -0.000002 0.000001
0.000062 -0.000032 -0.000017 -0.000007 0.000002
0.000179 -0.000093 -0.000048 -0.000021 0.000007
0.000484 -0.000253 -0.000129 -0.000057 0.000018
0.001292 -0.000678 -0.000345 -0.000152 0.000048
0.003441 -0.001816 -0.000926 -0.000408 0.000128
0.009187 -0.004886 -0.002497 -0.001102 0.000345
0.024377 -0.013130 -0.006728 -0.002966 0.000928
0.062583 -0.034385 -0.017715 -0.007842 0.002458
0.145400 -0.082627 -0.042909 -0.018958 0.005932
0.275100 -0.163537 -0.086017 -0.038324 0.012033
0.359785 -0.218722 -0.115468 -0.050998 0.015931
0.254598 -0.061855 -0.014186 -0.004970 0.001577
0.067812 0.359959 0.293072 0.146057 -0.046917
0.002105 0.529790 0.454774 0.221229 -0.069926
0.000785 0.219279 -0.076955 -0.073979 0.024731
-0.000526 0.020962 -0.661682 -0.506257 0.176701
0.000206 0.000967 -0.416027 -0.270997 0.085605
-0.000093 -0.000272 -0.049136 0.582333 -0.262884
0.000049 0.000040 0.001396 0.600492 -0.314166
-0.000018 -0.000039 -0.000683 0.095385 0.205782
0.000008 0.000017 0.000299 -0.002834 0.641054
-0.000002 -0.000003 -0.000055 0.002017 0.354900
* d-type functions
15 3
14832.407 3907.8700 1411.2105 600.80044 282.92304 142.57268 75.076715 40.964885
22.655401 12.231504 6.5287509 3.3725397 1.6422812 0.7585545 0.3126299
0.000262 0.000141 0.000054
0.001788 0.000965 0.000368
0.009156 0.004981 0.001903
0.036142 0.019835 0.007586
0.108759 0.060861 0.023391
0.238045 0.134329 0.051647
0.352592 0.192035 0.073473
0.308551 0.104320 0.032331
0.137629 -0.190442 -0.100689
0.024508 -0.458338 -0.226252
0.000749 -0.380064 -0.150486
0.000344 -0.112282 0.230196
-0.000106 -0.007196 0.518876
0.000040 -0.000195 0.369326
-0.000009 0.000106 0.085011
* f-type functions
10 1
1320.4374 443.50317 189.28527 91.264573 46.896839 25.042136 13.390283 7.0365352
3.5328137 1.6070145
0.000297
0.002745
0.015071
0.054035
0.138362
0.254583
0.337609
0.309545
0.164658
0.034392
******************************************************************************
/Rn.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RADON: Rn *
* ========= *
* Reference state: *
* The atomic ground state, Rn(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 86
* s-type functions
27 6
383094540 377430150 572823930 102239560 210977730 49758039. 13264302. 3852943.2
1195981.1 393615.16 137294.34 50442.862 19488.573 7918.9237 3360.3232 1478.0885
673.56917 300.98021 141.63104 60.475585 31.713839 13.451924 7.1127543 2.5331097
1.3035851 0.3705955 0.1470243
0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000
0.000018 -0.000007 0.000004 0.000002 0.000001 -0.000000
0.000058 -0.000023 0.000011 0.000006 0.000003 -0.000001
0.000168 -0.000068 0.000033 0.000017 0.000008 -0.000003
0.000436 -0.000176 0.000085 0.000044 0.000020 -0.000008
0.001021 -0.000411 0.000199 0.000102 0.000048 -0.000018
0.002223 -0.000895 0.000434 0.000221 0.000104 -0.000040
0.004660 -0.001880 0.000911 0.000465 0.000218 -0.000084
0.009449 -0.003826 0.001855 0.000948 0.000445 -0.000172
0.018549 -0.007574 0.003676 0.001879 0.000883 -0.000341
0.035444 -0.014662 0.007137 0.003648 0.001714 -0.000662
0.066414 -0.028166 0.013753 0.007041 0.003309 -0.001278
0.120186 -0.052911 0.026059 0.013352 0.006277 -0.002424
0.203647 -0.096258 0.047850 0.024628 0.011589 -0.004477
0.299267 -0.157066 0.080125 0.041354 0.019479 -0.007524
0.308428 -0.188964 0.098186 0.051320 0.024238 -0.009377
0.150723 -0.009394 -0.006224 -0.005637 -0.002935 0.001180
0.016501 0.466000 -0.404753 -0.237449 -0.115676 0.044949
-0.000397 0.551557 -0.604214 -0.392845 -0.196729 0.077169
0.000038 0.117015 0.375773 0.404434 0.228747 -0.092323
-0.000024 -0.017015 0.860968 1.091163 0.657258 -0.267054
-0.000001 0.007252 0.158001 -0.443749 -0.424831 0.186266
0.000008 -0.003922 -0.021573 -1.002304 -1.171265 0.570386
-0.000004 0.001572 0.006831 -0.101429 0.743720 -0.565797
0.000002 -0.000812 -0.003455 0.021240 0.767794 -0.656095
-0.000001 0.000211 0.000845 -0.004051 0.034369 0.824645
0.000000 -0.000073 -0.000287 0.001351 -0.005407 0.537737
* p-type functions
23 5
58284769. 8359059.0 1711693.3 428905.30 124366.87 40703.208 14798.949 5889.5427
2526.7687 1152.0800 550.86762 273.78326 139.99795 72.021978 38.497829 20.568014
10.836951 5.7335531 2.7293647 1.3042112 0.5156831 0.2185882 0.0835623
0.000020 -0.000010 -0.000005 -0.000002 0.000001
0.000065 -0.000034 -0.000017 -0.000008 0.000003
0.000189 -0.000099 -0.000050 -0.000023 0.000007
0.000512 -0.000269 -0.000137 -0.000061 0.000020
0.001366 -0.000719 -0.000368 -0.000165 0.000054
0.003627 -0.001919 -0.000983 -0.000440 0.000143
0.009649 -0.005145 -0.002640 -0.001183 0.000385
0.025505 -0.013780 -0.007090 -0.003174 0.001033
0.065119 -0.035894 -0.018571 -0.008347 0.002720
0.150165 -0.085679 -0.044685 -0.020051 0.006530
0.281186 -0.167746 -0.088636 -0.040105 0.013082
0.360284 -0.218670 -0.115673 -0.051853 0.016885
0.246354 -0.046006 -0.003545 0.000073 -0.000127
0.061691 0.382907 0.314308 0.159381 -0.053064
0.001468 0.519611 0.445028 0.219169 -0.072566
0.000732 0.202297 -0.113919 -0.097910 0.035127
-0.000496 0.018005 -0.663909 -0.524389 0.189954
0.000192 0.000994 -0.395211 -0.246597 0.082204
-0.000082 -0.000314 -0.046083 0.615459 -0.300802
0.000043 0.000052 0.001657 0.584687 -0.312567
-0.000016 -0.000041 -0.000740 0.078420 0.289836
0.000007 0.000018 0.000336 -0.005384 0.628246
-0.000002 -0.000005 -0.000086 0.001657 0.296521
* d-type functions
15 3
11985.537 3327.2140 1284.9125 578.11528 279.89145 143.34261 75.989159 41.263308
22.443035 12.023139 6.4285778 3.3483726 1.6868048 0.8108441 0.3443311
0.000385 0.000209 0.000082
0.002392 0.001300 0.000509
0.010631 0.005827 0.002291
0.038563 0.021314 0.008375
0.111964 0.063135 0.024978
0.239331 0.135777 0.053602
0.354206 0.193796 0.076347
0.309335 0.097598 0.029129
0.130884 -0.218244 -0.116910
0.019542 -0.472241 -0.242329
0.000977 -0.354565 -0.126859
0.000049 -0.095604 0.262672
0.000017 -0.005402 0.507447
-0.000009 -0.000295 0.346116
0.000004 0.000146 0.080561
* f-type functions
10 1
1247.1719 430.85474 188.02375 91.574864 47.041485 25.009938 13.363832 7.0932945
3.6330615 1.6982621
0.000363
0.003097
0.016135
0.057017
0.146193
0.265170
0.339662
0.296204
0.152211
0.031348
******************************************************************************
/Fr.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* FRANCIUM: Fr *
* ============ *
* Reference state: *
* The atomic ground state, Fr(2S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 87
* s-type functions
35 7
322444690 310476820 485905020 100547990 250737870 726985140 241703500 86668624.
30891912. 10730469. 3719788.8 1313793.1 479901.07 184669.20 75418.635 32773.337
15098.341 7258.0686 3580.0878 1804.2970 923.29949 470.77519 242.61042 127.81797
70.357003 39.281200 21.527158 12.221831 6.7169442 3.2175919 1.6296599 0.5982717
0.2959617 0.1168878 0.0226604
0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000014 -0.000006 0.000003 0.000001 -0.000001 0.000000 -0.000000
0.000035 -0.000014 0.000007 0.000004 -0.000002 0.000001 -0.000000
0.000079 -0.000032 0.000016 0.000008 -0.000004 0.000002 -0.000000
0.000160 -0.000065 0.000031 0.000016 -0.000008 0.000003 -0.000001
0.000295 -0.000120 0.000058 0.000030 -0.000014 0.000006 -0.000001
0.000559 -0.000227 0.000110 0.000056 -0.000027 0.000011 -0.000003
0.001120 -0.000453 0.000220 0.000113 -0.000053 0.000022 -0.000005
0.002248 -0.000910 0.000442 0.000226 -0.000107 0.000043 -0.000011
0.004400 -0.001785 0.000866 0.000444 -0.000210 0.000085 -0.000021
0.008405 -0.003421 0.001661 0.000851 -0.000404 0.000163 -0.000041
0.015484 -0.006344 0.003084 0.001580 -0.000750 0.000303 -0.000075
0.027327 -0.011319 0.005512 0.002825 -0.001341 0.000542 -0.000134
0.046439 -0.019577 0.009563 0.004907 -0.002330 0.000941 -0.000234
0.075676 -0.032756 0.016072 0.008253 -0.003919 0.001582 -0.000393
0.118679 -0.053518 0.026454 0.013618 -0.006473 0.002618 -0.000648
0.178988 -0.085728 0.042836 0.022089 -0.010496 0.004235 -0.001053
0.244570 -0.128786 0.065531 0.034001 -0.016205 0.006565 -0.001622
0.266214 -0.156960 0.081687 0.042514 -0.020226 0.008143 -0.002038
0.188264 -0.098162 0.049069 0.025463 -0.012205 0.005007 -0.001201
0.057380 0.169034 -0.133939 -0.077716 0.038283 -0.015738 0.003811
0.002066 0.502270 -0.469735 -0.284286 0.140469 -0.056897 0.014365
0.001087 0.395023 -0.466244 -0.309207 0.158870 -0.066140 0.015870
-0.000872 0.085959 0.254987 0.249705 -0.142961 0.062034 -0.014190
0.000588 0.007464 0.777725 0.966336 -0.576242 0.240939 -0.062665
-0.000424 -0.001946 0.348913 0.405483 -0.250713 0.116444 -0.024501
0.000277 0.001111 0.023186 -0.807665 0.734890 -0.357751 0.083086
-0.000133 -0.000668 0.006017 -0.736561 1.019662 -0.518168 0.142875
0.000057 0.000291 -0.001872 -0.090052 -0.542588 0.376499 -0.114679
-0.000026 -0.000118 0.000636 0.005291 -0.990885 0.943326 -0.246965
0.000010 0.000050 -0.000295 -0.002089 -0.112548 -0.242964 0.046393
-0.000006 -0.000028 0.000164 0.001073 0.022711 -0.937967 0.465893
0.000002 0.000007 -0.000041 -0.000247 -0.004773 -0.194199 0.105649
-0.000000 -0.000001 0.000006 0.000034 0.000599 0.002524 -1.121082
* p-type functions
26 5
461441260 67302690. 14438281. 3646378.7 1040617.9 328686.63 114929.57 43433.880
17540.764 7555.5018 3444.9559 1650.6219 826.42974 427.96450 227.69364 123.23539
66.817859 36.889916 20.160121 10.765118 5.7455211 2.8207962 1.3773655 0.5557928
0.2479366 0.1007132
0.000005 -0.000003 -0.000001 -0.000001 0.000000
0.000015 -0.000008 -0.000004 -0.000002 0.000001
0.000039 -0.000020 -0.000010 -0.000005 0.000002
0.000099 -0.000052 -0.000027 -0.000012 0.000004
0.000242 -0.000127 -0.000065 -0.000029 0.000010
0.000572 -0.000301 -0.000154 -0.000070 0.000025
0.001330 -0.000702 -0.000360 -0.000163 0.000058
0.003165 -0.001678 -0.000862 -0.000392 0.000138
0.007613 -0.004065 -0.002093 -0.000949 0.000335
0.018339 -0.009891 -0.005105 -0.002323 0.000820
0.043643 -0.023929 -0.012399 -0.005629 0.001989
0.097679 -0.054929 -0.028653 -0.013081 0.004621
0.191820 -0.111945 -0.058928 -0.026821 0.009484
0.300709 -0.183040 -0.097596 -0.044910 0.015879
0.318810 -0.182576 -0.094619 -0.042482 0.015021
0.183339 0.037360 0.051190 0.026213 -0.009580
0.039595 0.420890 0.350235 0.181270 -0.065373
0.001324 0.474157 0.399396 0.196530 -0.070884
0.000155 0.172154 -0.173156 -0.135874 0.053376
-0.000184 0.014601 -0.664981 -0.542731 0.213777
0.000040 0.000833 -0.362228 -0.208681 0.074552
-0.000013 -0.000311 -0.040027 0.627109 -0.342270
0.000012 0.000048 0.000626 0.571707 -0.333020
-0.000003 -0.000039 -0.000372 0.078211 0.331631
0.000002 0.000018 0.000190 -0.006390 0.646527
-0.000000 -0.000005 -0.000048 0.001753 0.243046
* d-type functions
18 3
39623.203 9978.8161 3489.0328 1437.8227 659.27843 326.22799 169.82040 90.903907
49.770581 27.491861 15.141529 8.4717864 4.8163897 2.8572907 1.7389284 1.0130047
0.5407039 0.2519424
0.000066 -0.000036 0.000014
0.000415 -0.000227 0.000091
0.002068 -0.001131 0.000455
0.008879 -0.004893 0.001974
0.031536 -0.017506 0.007061
0.090350 -0.051076 0.020723
0.202583 -0.115725 0.046939
0.328217 -0.184015 0.074643
0.334431 -0.144508 0.053015
0.177223 0.116139 -0.071953
0.039409 0.403272 -0.212702
0.002594 0.405869 -0.200537
0.000427 0.178104 0.052522
-0.000102 0.035220 0.288165
0.000054 0.004247 0.375360
-0.000020 -0.000030 0.311427
0.000008 -0.000031 0.130312
-0.000001 -0.000039 0.017488
* f-type functions
13 1
1850.8172 624.32203 264.61067 126.37520 64.371980 34.314689 18.730220 10.317612
5.5081267 4.4668327 3.3759831 1.7493609 0.8167647
-0.000159
-0.001474
-0.008651
-0.035014
-0.100351
-0.208486
-0.303516
-0.318930
-0.276410
0.097591
-0.126119
-0.021333
-0.001192
******************************************************************************
/Ra.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* RADIUM: Ra *
* ========== *
* Reference state: *
* The atomic ground state, Ra(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 88
* s-type functions
35 7
322444690 310476820 485905020 100547990 250737870 726985140 241703500 86668624.
30891912. 10730469. 3719788.8 1313761.0 479904.00 184669.20 75418.635 32773.337
15098.341 7258.0908 3580.1424 1804.2970 923.30442 470.79316 242.61351 127.76994
70.384491 39.219871 21.292988 12.221818 6.7171019 3.2145788 1.6484713 0.6448675
0.2978218 0.0940095 0.0294444
0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000015 -0.000006 0.000003 0.000002 -0.000001 0.000000 -0.000000
0.000038 -0.000016 0.000008 0.000004 -0.000002 0.000001 -0.000000
0.000085 -0.000035 0.000017 0.000009 -0.000004 0.000002 -0.000000
0.000171 -0.000070 0.000034 0.000017 -0.000008 0.000003 -0.000001
0.000315 -0.000128 0.000062 0.000032 -0.000015 0.000006 -0.000002
0.000595 -0.000242 0.000118 0.000060 -0.000029 0.000012 -0.000004
0.001187 -0.000483 0.000235 0.000121 -0.000058 0.000024 -0.000007
0.002376 -0.000967 0.000470 0.000241 -0.000116 0.000049 -0.000014
0.004635 -0.001890 0.000918 0.000472 -0.000226 0.000095 -0.000028
0.008823 -0.003610 0.001755 0.000902 -0.000432 0.000182 -0.000054
0.016196 -0.006672 0.003248 0.001669 -0.000800 0.000337 -0.000099
0.028473 -0.011860 0.005784 0.002974 -0.001426 0.000600 -0.000177
0.048181 -0.020433 0.009996 0.005144 -0.002468 0.001038 -0.000306
0.078137 -0.034037 0.016728 0.008615 -0.004131 0.001737 -0.000513
0.121829 -0.055319 0.027394 0.014145 -0.006793 0.002862 -0.000842
0.182373 -0.088009 0.044060 0.022785 -0.010932 0.004593 -0.001360
0.246564 -0.130828 0.066714 0.034733 -0.016732 0.007064 -0.002071
0.264111 -0.156175 0.081363 0.042436 -0.020369 0.008530 -0.002547
0.181892 -0.089505 0.043787 0.022717 -0.011044 0.004753 -0.001334
0.052980 0.187456 -0.148975 -0.086931 0.043380 -0.018622 0.005345
0.001679 0.509583 -0.483412 -0.294227 0.146773 -0.061822 0.018631
0.000968 0.378934 -0.445987 -0.298835 0.156273 -0.068224 0.019312
-0.000770 0.076010 0.303977 0.301087 -0.176006 0.080014 -0.021852
0.000504 0.006625 0.777753 0.983193 -0.592228 0.257200 -0.080159
-0.000367 -0.001982 0.318138 0.335158 -0.214107 0.108765 -0.025495
0.000246 0.001133 0.013966 -0.861133 0.824761 -0.427726 0.118175
-0.000117 -0.000660 0.006712 -0.686556 0.968629 -0.511580 0.172166
0.000051 0.000294 -0.002253 -0.073538 -0.659189 0.477921 -0.175928
-0.000024 -0.000123 0.000816 0.004123 -0.921055 0.979897 -0.308202
0.000009 0.000048 -0.000327 -0.001417 -0.087388 -0.413186 0.121831
-0.000004 -0.000022 0.000150 0.000608 0.010833 -0.956195 0.663364
0.000001 0.000006 -0.000039 -0.000135 -0.002244 -0.086970 -0.148418
-0.000000 -0.000002 0.000010 0.000035 0.000540 0.008473 -1.039883
* p-type functions
26 5
512672760 71882190. 14487878. 3657464.5 1043618.3 331126.39 115451.76 43364.399
17541.541 7561.1426 3445.6953 1651.3379 826.30518 427.84464 227.58046 123.23320
67.079527 37.147237 20.381263 10.964855 5.8958036 2.9839220 1.4909924 0.6505580
0.2967256 0.1202733
0.000005 -0.000003 -0.000001 -0.000001 0.000000
0.000016 -0.000008 -0.000004 -0.000002 0.000001
0.000042 -0.000022 -0.000011 -0.000005 0.000002
0.000105 -0.000055 -0.000028 -0.000013 0.000005
0.000255 -0.000134 -0.000069 -0.000032 0.000012
0.000599 -0.000316 -0.000162 -0.000075 0.000028
0.001409 -0.000745 -0.000384 -0.000176 0.000066
0.003342 -0.001777 -0.000917 -0.000422 0.000158
0.007968 -0.004265 -0.002204 -0.001013 0.000380
0.019189 -0.010379 -0.005378 -0.002478 0.000931
0.045447 -0.024996 -0.013003 -0.005984 0.002248
0.101153 -0.057087 -0.029903 -0.013824 0.005196
0.197126 -0.115474 -0.061038 -0.028174 0.010591
0.304664 -0.186000 -0.099591 -0.046383 0.017455
0.315854 -0.178203 -0.092001 -0.041864 0.015706
0.174915 0.053524 0.062735 0.032604 -0.012580
0.035851 0.432036 0.362750 0.190108 -0.073164
0.001233 0.463176 0.386850 0.192874 -0.073715
0.000067 0.162238 -0.195121 -0.154411 0.064085
-0.000140 0.013318 -0.663590 -0.551856 0.233760
0.000021 0.000822 -0.348889 -0.201605 0.074034
-0.000003 -0.000335 -0.039012 0.620022 -0.361880
0.000008 0.000058 -0.000054 0.573483 -0.373654
-0.000002 -0.000044 -0.000164 0.087509 0.311061
0.000001 0.000019 0.000098 -0.003639 0.689183
-0.000000 -0.000005 -0.000025 0.000971 0.237147
* d-type functions
18 3
38358.002 9966.1515 3499.4748 1436.8697 658.89404 326.29428 169.84739 90.895189
49.761984 27.460074 15.122507 8.4711397 4.8087400 2.8585222 1.7499034 1.0131640
0.5410252 0.2534854
0.000072 0.000039 0.000016
0.000436 0.000239 0.000099
0.002189 0.001204 0.000496
0.009408 0.005217 0.002157
0.033112 0.018497 0.007643
0.094169 0.053601 0.022289
0.208997 0.120066 0.049887
0.333175 0.187426 0.077875
0.330287 0.137532 0.050492
0.168444 -0.134797 -0.083380
0.035182 -0.415904 -0.226177
0.002259 -0.396693 -0.196342
0.000277 -0.164229 0.081799
-0.000021 -0.028951 0.310245
-0.000001 -0.003624 0.381874
0.000005 0.000211 0.292262
-0.000000 0.000003 0.103040
0.000001 0.000038 0.010052
* f-type functions
13 1
1852.9220 624.77669 264.68871 126.38692 64.359043 34.315364 18.722787 10.314666
5.5034564 4.4707126 3.3690040 1.7461726 0.8073380
0.000173
0.001596
0.009335
0.037433
0.106238
0.217016
0.310005
0.317016
0.262278
-0.089948
0.112038
0.016701
0.000742
******************************************************************************
/Ac.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* ACTINIUM: Ac *
* ============ *
* Reference state: *
* The atomic ground state, Ac(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 89
* s-type functions
35 7
326653130 310476820 485905020 100094560 250311670 726985140 241498670 86685553.
30891912. 10737389. 3721407.2 1313761.0 479911.51 184673.97 75418.850 32766.976
15100.789 7257.3820 3580.1131 1804.2895 923.28621 470.79868 243.04564 126.53269
70.381385 39.224859 21.170375 12.273438 6.8079979 3.2109168 1.6364770 0.7596841
0.3175134 0.0744460 0.0306736
0.000001 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000005 -0.000002 0.000001 0.000001 -0.000000 0.000000 0.000000
0.000016 -0.000007 0.000003 0.000002 -0.000001 0.000000 -0.000000
0.000041 -0.000017 0.000008 0.000004 -0.000002 0.000001 -0.000000
0.000091 -0.000037 0.000018 0.000009 -0.000005 0.000002 -0.000001
0.000183 -0.000075 0.000036 0.000019 -0.000009 0.000004 -0.000001
0.000336 -0.000138 0.000067 0.000034 -0.000017 0.000007 -0.000002
0.000632 -0.000259 0.000126 0.000065 -0.000031 0.000014 -0.000004
0.001258 -0.000515 0.000251 0.000129 -0.000062 0.000027 -0.000008
0.002508 -0.001027 0.000499 0.000257 -0.000124 0.000054 -0.000017
0.004883 -0.002002 0.000974 0.000502 -0.000243 0.000105 -0.000033
0.009261 -0.003811 0.001855 0.000956 -0.000463 0.000200 -0.000063
0.016936 -0.007015 0.003420 0.001762 -0.000853 0.000370 -0.000117
0.029656 -0.012424 0.006068 0.003129 -0.001514 0.000656 -0.000207
0.049987 -0.021323 0.010447 0.005392 -0.002610 0.001132 -0.000357
0.080638 -0.035358 0.017408 0.008991 -0.004353 0.001885 -0.000595
0.124962 -0.057117 0.028326 0.014668 -0.007109 0.003086 -0.000972
0.185792 -0.090383 0.045355 0.023528 -0.011400 0.004930 -0.001558
0.248284 -0.132591 0.067701 0.035345 -0.017178 0.007480 -0.002352
0.261830 -0.155426 0.081162 0.042463 -0.020597 0.008862 -0.002813
0.175448 -0.079561 0.037375 0.019228 -0.009379 0.004227 -0.001298
0.048864 0.203872 -0.162341 -0.095084 0.047790 -0.021244 0.006633
0.001320 0.518431 -0.499265 -0.306000 0.154589 -0.066850 0.021296
0.000908 0.366953 -0.428412 -0.289318 0.152702 -0.069571 0.021608
-0.000735 0.057782 0.362478 0.359344 -0.210910 0.100110 -0.030933
0.000474 0.011114 0.763695 0.987076 -0.605494 0.268444 -0.087096
-0.000348 -0.005566 0.295997 0.265952 -0.165866 0.096994 -0.027925
0.000239 0.003542 0.003864 -0.890196 0.879301 -0.486630 0.153074
-0.000113 -0.001820 0.008892 -0.645788 0.930590 -0.494353 0.170071
0.000049 0.000811 -0.003288 -0.067229 -0.787779 0.580676 -0.212718
-0.000025 -0.000403 0.001456 0.006261 -0.832029 1.039651 -0.379628
0.000010 0.000157 -0.000579 -0.002153 -0.057996 -0.549285 0.233862
-0.000003 -0.000047 0.000179 0.000640 -0.002912 -0.977143 0.687531
0.000001 0.000013 -0.000047 -0.000146 0.000828 -0.055704 -0.413025
-0.000000 -0.000005 0.000019 0.000060 -0.000360 0.012459 -0.816881
* p-type functions
26 5
464867550 71405815. 14639391. 3635615.1 1043754.7 332412.73 115202.30 43375.379
17538.207 7563.0690 3446.0589 1650.1671 826.12660 427.79024 227.45755 123.21108
67.169512 37.201660 20.374766 10.986474 5.9045407 2.9978014 1.5054802 0.6479375
0.3010421 0.1229413
0.000005 -0.000003 -0.000001 -0.000001 0.000000
0.000016 -0.000008 -0.000004 -0.000002 0.000001
0.000045 -0.000023 -0.000012 -0.000006 0.000002
0.000112 -0.000059 -0.000030 -0.000014 0.000005
0.000268 -0.000141 -0.000073 -0.000034 0.000013
0.000634 -0.000335 -0.000173 -0.000081 0.000031
0.001490 -0.000790 -0.000409 -0.000190 0.000074
0.003508 -0.001869 -0.000968 -0.000451 0.000177
0.008370 -0.004492 -0.002330 -0.001085 0.000425
0.020036 -0.010867 -0.005653 -0.002637 0.001032
0.047387 -0.026147 -0.013656 -0.006363 0.002494
0.104788 -0.059345 -0.031210 -0.014610 0.005722
0.202129 -0.118862 -0.063096 -0.029493 0.011574
0.308528 -0.188813 -0.101481 -0.047861 0.018752
0.312510 -0.173410 -0.089124 -0.040938 0.016081
0.166774 0.070523 0.075182 0.039341 -0.015990
0.032340 0.445089 0.377113 0.200628 -0.080274
0.001061 0.452519 0.372499 0.186457 -0.074939
0.000010 0.149891 -0.230925 -0.181034 0.079772
-0.000110 0.010848 -0.668016 -0.572857 0.252767
0.000010 0.000914 -0.323165 -0.155415 0.056933
0.000003 -0.000423 -0.032532 0.660787 -0.418172
0.000005 0.000098 -0.000152 0.538592 -0.356594
-0.000000 -0.000057 -0.000047 0.069899 0.419426
0.000000 0.000026 0.000055 -0.004146 0.658613
-0.000000 -0.000007 -0.000015 0.000852 0.175492
* d-type functions
18 4
43754.266 10733.782 3599.1889 1432.1884 649.12279 320.83103 168.35195 91.624706
50.769999 27.945017 15.001727 8.0084638 4.1601846 2.1101549 1.0277232 0.4535236
0.1680691 0.0552462
0.000065 0.000036 0.000015 -0.000004
0.000427 0.000236 0.000100 -0.000024
0.002301 0.001274 0.000537 -0.000132
0.010228 0.005703 0.002413 -0.000591
0.035919 0.020208 0.008542 -0.002097
0.100298 0.057462 0.024463 -0.005994
0.212589 0.122901 0.052211 -0.012831
0.327255 0.184557 0.078504 -0.019204
0.325885 0.134819 0.049946 -0.012107
0.168391 -0.146860 -0.091924 0.023803
0.032944 -0.455763 -0.256038 0.064777
0.001333 -0.407485 -0.186290 0.045883
0.000276 -0.125910 0.239300 -0.076640
-0.000084 -0.007607 0.540559 -0.167424
0.000035 -0.000505 0.349688 -0.080243
-0.000010 0.000278 0.062675 0.258890
0.000004 -0.000062 -0.000224 0.558070
-0.000001 0.000020 0.000447 0.406875
* f-type functions
13 1
1855.3256 625.29707 264.77914 126.39122 64.345001 34.315438 18.715140 10.310185
5.5055135 4.4681569 3.3573012 1.7413061 0.8047006
0.000188
0.001726
0.010056
0.039958
0.112281
0.225449
0.316126
0.314192
0.245171
-0.079056
0.098010
0.012873
0.000437
******************************************************************************
/Th.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d1f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* THORIUM: Th *
* =========== *
* Reference state: *
* The atomic ground state, Th(3F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 90
* s-type functions
35 7
326653130 310476820 485905020 100094560 250311670 726985140 241498670 86685553.
30891912. 10737389. 3721407.2 1313761.0 479917.37 184601.85 75356.435 32757.509
15103.318 7258.4012 3578.8124 1803.3247 924.23847 469.58869 243.08611 126.33571
70.381385 39.224859 21.170957 12.267199 6.8095844 3.2116152 1.6377747 0.7593491
0.3337840 0.0762254 0.0306354
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000006 -0.000003 0.000001 0.000001 -0.000000 0.000000 0.000000
0.000018 -0.000007 0.000004 0.000002 -0.000001 0.000000 -0.000000
0.000044 -0.000018 0.000009 0.000005 -0.000002 0.000001 -0.000000
0.000098 -0.000040 0.000020 0.000010 -0.000005 0.000002 -0.000001
0.000196 -0.000081 0.000039 0.000020 -0.000010 0.000004 -0.000001
0.000358 -0.000148 0.000072 0.000037 -0.000018 0.000008 -0.000003
0.000672 -0.000277 0.000135 0.000070 -0.000034 0.000015 -0.000005
0.001334 -0.000549 0.000267 0.000138 -0.000067 0.000030 -0.000010
0.002651 -0.001091 0.000531 0.000275 -0.000134 0.000060 -0.000019
0.005143 -0.002120 0.001033 0.000534 -0.000260 0.000116 -0.000038
0.009719 -0.004021 0.001961 0.001013 -0.000494 0.000219 -0.000072
0.017709 -0.007377 0.003601 0.001861 -0.000909 0.000403 -0.000132
0.030912 -0.013026 0.006372 0.003294 -0.001608 0.000714 -0.000233
0.051852 -0.022252 0.010918 0.005650 -0.002760 0.001226 -0.000400
0.083127 -0.036690 0.018094 0.009371 -0.004577 0.002031 -0.000663
0.128110 -0.058947 0.029282 0.015206 -0.007438 0.003306 -0.001078
0.189100 -0.092717 0.046619 0.024252 -0.011852 0.005257 -0.001718
0.250210 -0.134478 0.068782 0.036019 -0.017673 0.007871 -0.002565
0.258868 -0.154085 0.080550 0.042238 -0.020643 0.009129 -0.002989
0.168983 -0.069095 0.030719 0.015631 -0.007737 0.003530 -0.001135
0.045390 0.222237 -0.178078 -0.104863 0.053342 -0.024106 0.007845
0.000578 0.522106 -0.509857 -0.314387 0.160150 -0.071374 0.023415
0.001154 0.351340 -0.404611 -0.275431 0.147974 -0.068347 0.022225
-0.000944 0.048082 0.410835 0.413053 -0.247345 0.117778 -0.038415
0.000630 0.011367 0.749855 0.986383 -0.609792 0.281445 -0.093414
-0.000462 -0.006148 0.270015 0.190942 -0.122773 0.071836 -0.022756
0.000318 0.003920 0.001062 -0.923541 0.965009 -0.539687 0.180475
-0.000152 -0.001999 0.008224 -0.595842 0.853258 -0.480678 0.167805
0.000067 0.000897 -0.003142 -0.054198 -0.894314 0.727818 -0.270013
-0.000035 -0.000452 0.001404 0.004660 -0.759312 0.986906 -0.392788
0.000014 0.000181 -0.000571 -0.001587 -0.037414 -0.682130 0.343331
-0.000004 -0.000057 0.000184 0.000508 -0.003592 -0.900128 0.653711
0.000001 0.000014 -0.000043 -0.000100 0.000904 -0.044699 -0.590849
-0.000000 -0.000005 0.000017 0.000040 -0.000379 0.010253 -0.664388
* p-type functions
26 5
513699160 72421457. 14656467. 3626770.7 1033739.1 328733.08 114502.16 43192.758
17522.322 7571.8170 3457.3256 1654.5617 825.21610 426.98117 227.71204 123.67773
68.086756 37.999418 20.919841 11.374482 6.1564151 3.1859865 1.6291231 0.7371270
0.3472966 0.1425760
0.000005 -0.000003 -0.000002 -0.000001 0.000000
0.000017 -0.000009 -0.000005 -0.000002 0.000001
0.000048 -0.000025 -0.000013 -0.000006 0.000003
0.000120 -0.000063 -0.000033 -0.000015 0.000006
0.000287 -0.000151 -0.000078 -0.000037 0.000015
0.000673 -0.000356 -0.000185 -0.000087 0.000035
0.001574 -0.000836 -0.000434 -0.000204 0.000083
0.003695 -0.001974 -0.001026 -0.000483 0.000195
0.008756 -0.004712 -0.002453 -0.001155 0.000467
0.020864 -0.011349 -0.005926 -0.002797 0.001130
0.049026 -0.027130 -0.014223 -0.006708 0.002714
0.108520 -0.061677 -0.032566 -0.015421 0.006237
0.208446 -0.123003 -0.065557 -0.031027 0.012565
0.311352 -0.191089 -0.103105 -0.049176 0.019902
0.307307 -0.167004 -0.085245 -0.039547 0.016000
0.159426 0.083280 0.084606 0.044845 -0.018738
0.029395 0.445950 0.380605 0.205025 -0.084921
0.001490 0.444154 0.364018 0.184377 -0.076268
-0.000291 0.148031 -0.232720 -0.186388 0.084655
0.000073 0.010446 -0.664259 -0.578129 0.265663
-0.000094 0.001155 -0.324296 -0.165024 0.061656
0.000059 -0.000564 -0.034052 0.650296 -0.426954
-0.000022 0.000165 -0.000477 0.549400 -0.392118
0.000011 -0.000088 0.000041 0.077903 0.397972
-0.000005 0.000038 0.000027 -0.002822 0.680980
0.000001 -0.000009 -0.000005 0.000607 0.191448
* d-type functions
18 4
49771.507 11053.506 3578.1983 1429.3707 649.33676 320.59636 168.35503 91.705636
50.842652 27.986806 15.002607 8.0047847 4.1673997 2.1092299 1.0226585 0.4336391
0.1741626 0.0629677
0.000061 0.000034 0.000014 -0.000004
0.000457 0.000253 0.000109 -0.000030
0.002477 0.001379 0.000593 -0.000164
0.010746 0.006027 0.002604 -0.000723
0.037691 0.021338 0.009213 -0.002550
0.104563 0.060288 0.026216 -0.007288
0.218394 0.126959 0.055089 -0.015241
0.331023 0.187090 0.081204 -0.022624
0.321101 0.127493 0.046890 -0.012431
0.160334 -0.164827 -0.103847 0.029794
0.029628 -0.467795 -0.269804 0.078690
0.001073 -0.393132 -0.173256 0.045238
0.000233 -0.112356 0.279140 -0.097737
-0.000072 -0.006000 0.554598 -0.206534
0.000030 -0.000290 0.315566 -0.042295
-0.000008 0.000213 0.042989 0.349489
0.000004 -0.000055 -0.001463 0.544364
-0.000001 0.000019 0.000628 0.301166
* f-type functions
13 1
1857.7194 625.83883 264.91641 126.38165 64.328107 34.317857 18.703377 10.310295
5.5390871 4.3932230 3.3531489 1.7251519 0.8316175
0.000203
0.001863
0.010813
0.042612
0.118427
0.233826
0.321890
0.309677
0.220982
-0.062964
0.087167
0.009680
0.000222
******************************************************************************
/Pa.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PROTOACTINIUM: Pa *
* ================= *
* Reference state: *
* The atomic ground state, Pa(4J) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 91
* s-type functions
35 7
326653130 310476820 485905020 100094560 249661770 724716860 241498670 86685553.
30891912. 10737389. 3721407.2 1313745.0 479917.37 184601.85 75356.435 32757.509
15103.318 7258.2067 3578.9871 1803.3247 924.23847 469.58869 243.08611 126.33580
70.381385 39.225458 21.170961 12.267199 6.8095844 3.2116152 1.6377547 0.7593491
0.3337860 0.0762310 0.0306338
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000007 -0.000003 0.000001 0.000001 -0.000000 0.000000 0.000000
0.000019 -0.000008 0.000004 0.000002 -0.000001 0.000000 -0.000000
0.000048 -0.000020 0.000010 0.000005 -0.000003 0.000001 -0.000000
0.000106 -0.000044 0.000021 0.000011 -0.000005 0.000002 -0.000001
0.000209 -0.000087 0.000042 0.000022 -0.000011 0.000005 -0.000001
0.000381 -0.000158 0.000077 0.000040 -0.000020 0.000009 -0.000003
0.000715 -0.000296 0.000144 0.000075 -0.000037 0.000016 -0.000005
0.001414 -0.000585 0.000285 0.000148 -0.000073 0.000032 -0.000010
0.002801 -0.001159 0.000566 0.000293 -0.000144 0.000063 -0.000019
0.005417 -0.002245 0.001095 0.000567 -0.000279 0.000123 -0.000037
0.010199 -0.004243 0.002071 0.001073 -0.000527 0.000232 -0.000070
0.018512 -0.007755 0.003791 0.001964 -0.000965 0.000425 -0.000129
0.032183 -0.013641 0.006682 0.003463 -0.001702 0.000750 -0.000227
0.053743 -0.023204 0.011402 0.005916 -0.002910 0.001282 -0.000388
0.085719 -0.038080 0.018808 0.009766 -0.004801 0.002114 -0.000641
0.131312 -0.060842 0.030275 0.015763 -0.007764 0.003423 -0.001035
0.192306 -0.094990 0.047847 0.024954 -0.012271 0.005402 -0.001640
0.251626 -0.136165 0.069778 0.036644 -0.018117 0.008000 -0.002415
0.256075 -0.152365 0.079652 0.041840 -0.020543 0.009025 -0.002752
0.162594 -0.058869 0.024201 0.012084 -0.006099 0.002751 -0.000794
0.041697 0.240680 -0.194174 -0.114916 0.059060 -0.026402 0.007925
0.000382 0.524907 -0.519598 -0.322282 0.165061 -0.073170 0.022388
0.001035 0.334202 -0.376856 -0.258171 0.141245 -0.064493 0.019161
-0.000843 0.041138 0.455017 0.465148 -0.283927 0.133144 -0.039695
0.000557 0.010455 0.734541 0.980875 -0.608175 0.280400 -0.087545
-0.000405 -0.005819 0.244348 0.114033 -0.078618 0.047463 -0.011227
0.000279 0.003676 -0.000447 -0.948875 1.050350 -0.582846 0.177090
-0.000133 -0.001865 0.007222 -0.547657 0.756388 -0.425870 0.142879
0.000058 0.000837 -0.002796 -0.042528 -0.982342 0.826384 -0.291577
-0.000030 -0.000421 0.001235 0.002980 -0.679756 0.866100 -0.303338
0.000012 0.000168 -0.000500 -0.000983 -0.029476 -0.710085 0.302130
-0.000004 -0.000053 0.000161 0.000323 -0.003125 -0.856909 0.601433
0.000001 0.000013 -0.000038 -0.000058 0.000707 -0.043602 -0.476640
-0.000000 -0.000005 0.000015 0.000024 -0.000296 0.010374 -0.750963
* p-type functions
26 5
511555430 72013448. 14731866. 3618831.6 1031651.0 328474.11 114393.35 43203.876
17519.478 7570.3645 3458.9058 1654.0049 825.22297 427.01621 227.43693 123.70313
68.182918 37.992905 20.963068 11.382522 6.1580668 3.1837911 1.6238247 0.7476120
0.3472157 0.1433904
0.000006 -0.000003 -0.000002 -0.000001 0.000000
0.000018 -0.000010 -0.000005 -0.000002 0.000001
0.000050 -0.000027 -0.000014 -0.000006 0.000003
0.000127 -0.000067 -0.000035 -0.000017 0.000007
0.000303 -0.000160 -0.000083 -0.000040 0.000016
0.000711 -0.000378 -0.000196 -0.000093 0.000037
0.001659 -0.000883 -0.000460 -0.000218 0.000087
0.003880 -0.002077 -0.001083 -0.000514 0.000204
0.009190 -0.004958 -0.002590 -0.001229 0.000488
0.021775 -0.011878 -0.006222 -0.002958 0.001175
0.050991 -0.028304 -0.014894 -0.007079 0.002813
0.112314 -0.064056 -0.033940 -0.016190 0.006431
0.213309 -0.126329 -0.067611 -0.032249 0.012831
0.314991 -0.193691 -0.104799 -0.050339 0.020010
0.303482 -0.161162 -0.081702 -0.038070 0.015128
0.151058 0.100404 0.097747 0.052143 -0.021390
0.026814 0.458035 0.393558 0.213836 -0.087023
0.001056 0.432649 0.349039 0.176651 -0.071737
-0.000141 0.135156 -0.269527 -0.214570 0.095655
-0.000027 0.009550 -0.666699 -0.594424 0.269303
-0.000028 0.000596 -0.298531 -0.111567 0.031567
0.000024 -0.000311 -0.028219 0.688328 -0.447350
-0.000006 0.000046 -0.000370 0.505315 -0.343684
0.000004 -0.000034 0.000014 0.064825 0.410670
-0.000002 0.000014 0.000032 -0.000566 0.662277
0.000000 -0.000004 -0.000009 0.000203 0.194237
* d-type functions
18 4
38409.563 9691.3974 3420.0290 1430.6456 658.02200 322.26426 166.57757 89.902299
50.468770 28.934401 16.201400 8.9418322 4.7686737 2.4451016 1.1951296 0.5255908
0.2014536 0.0688887
0.000088 0.000049 0.000021 -0.000006
0.000552 0.000308 0.000134 -0.000037
0.002653 0.001485 0.000646 -0.000177
0.010939 0.006170 0.002690 -0.000737
0.038632 0.021992 0.009595 -0.002632
0.110228 0.063934 0.028045 -0.007690
0.232551 0.135878 0.059602 -0.016369
0.337841 0.190521 0.083150 -0.022760
0.299905 0.111813 0.039984 -0.010656
0.148785 -0.152050 -0.097635 0.028293
0.033830 -0.428743 -0.250158 0.071308
0.001228 -0.408060 -0.202575 0.055828
0.000544 -0.142264 0.211448 -0.078028
-0.000221 -0.011141 0.547011 -0.194912
0.000089 -0.000395 0.367150 -0.090150
-0.000034 0.000211 0.066924 0.290621
0.000011 -0.000040 -0.000546 0.565369
-0.000004 0.000021 0.000148 0.362285
* f-type functions
13 2
3250.8191 798.95277 304.43716 138.04992 67.860968 35.045052 18.387982 9.6048780
4.8414391 2.2255853 0.9723375 0.3938838 0.1394215
-0.000086 -0.000024
-0.001338 -0.000381
-0.009318 -0.002652
-0.040728 -0.011655
-0.121333 -0.034754
-0.250725 -0.070940
-0.352278 -0.091224
-0.326269 -0.056748
-0.162862 0.106220
-0.027009 0.328404
0.000403 0.418512
-0.000396 0.331104
0.000090 0.151874
******************************************************************************
/U.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* URANIUM: U *
* ========== *
* Reference state: *
* The atomic ground state, U(5L) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 92
* s-type functions
35 7
326653130 310476820 485905020 100094560 249661770 724716860 241498670 86685553.
30894257. 10739020. 3724315.7 1313745.0 479916.48 184600.81 75352.579 32757.509
15104.669 7259.6244 3578.9871 1803.3247 924.24987 469.58869 243.08611 126.33426
70.371076 39.225458 21.170961 12.266637 6.8087533 3.2127131 1.6377547 0.7593584
0.3339205 0.0762455 0.0306352
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000007 -0.000003 0.000002 0.000001 -0.000000 0.000000 0.000000
0.000021 -0.000009 0.000004 0.000002 -0.000001 0.000000 -0.000000
0.000051 -0.000022 0.000011 0.000005 -0.000003 0.000001 -0.000000
0.000113 -0.000047 0.000023 0.000012 -0.000006 0.000003 -0.000001
0.000224 -0.000093 0.000046 0.000024 -0.000012 0.000005 -0.000002
0.000407 -0.000170 0.000083 0.000043 -0.000021 0.000009 -0.000003
0.000761 -0.000317 0.000155 0.000080 -0.000040 0.000018 -0.000005
0.001500 -0.000624 0.000305 0.000158 -0.000078 0.000035 -0.000010
0.002958 -0.001231 0.000601 0.000312 -0.000154 0.000068 -0.000020
0.005703 -0.002377 0.001161 0.000603 -0.000298 0.000132 -0.000039
0.010707 -0.004479 0.002190 0.001137 -0.000562 0.000249 -0.000074
0.019344 -0.008150 0.003989 0.002072 -0.001025 0.000453 -0.000135
0.033503 -0.014284 0.007006 0.003640 -0.001801 0.000796 -0.000237
0.055681 -0.024189 0.011903 0.006191 -0.003066 0.001356 -0.000403
0.088354 -0.039507 0.019543 0.010173 -0.005035 0.002226 -0.000663
0.134478 -0.062742 0.031272 0.016325 -0.008098 0.003583 -0.001065
0.195448 -0.097252 0.049072 0.025659 -0.012699 0.005613 -0.001673
0.252929 -0.137759 0.070720 0.037240 -0.018552 0.008222 -0.002439
0.252977 -0.150261 0.078522 0.041320 -0.020388 0.008994 -0.002691
0.156292 -0.048166 0.017266 0.008257 -0.004284 0.001949 -0.000547
0.038188 0.258978 -0.210480 -0.125166 0.064946 -0.029122 0.008605
0.000267 0.526314 -0.528039 -0.329531 0.169799 -0.075645 0.022697
0.000884 0.316987 -0.346681 -0.238455 0.132870 -0.060916 0.017823
-0.000715 0.034894 0.497169 0.516869 -0.320875 0.150823 -0.044449
0.000461 0.009629 0.716337 0.970315 -0.603838 0.280437 -0.085714
-0.000333 -0.005490 0.220309 0.035141 -0.029477 0.023024 -0.004227
0.000229 0.003435 -0.001626 -0.967265 1.131413 -0.635284 0.191344
-0.000109 -0.001733 0.006354 -0.499642 0.649287 -0.364138 0.119781
0.000048 0.000778 -0.002501 -0.033044 -1.057941 0.922073 -0.317910
-0.000025 -0.000391 0.001092 0.001686 -0.602951 0.773027 -0.267740
0.000010 0.000156 -0.000439 -0.000517 -0.022412 -0.789194 0.338654
-0.000003 -0.000049 0.000142 0.000186 -0.002449 -0.788531 0.556286
0.000001 0.000012 -0.000033 -0.000028 0.000505 -0.033590 -0.510292
-0.000000 -0.000005 0.000013 0.000012 -0.000211 0.007659 -0.717717
* p-type functions
26 5
504215120 71035224. 14357392. 3546683.7 1012798.1 323735.93 113353.58 43002.224
17519.177 7585.4976 3460.4410 1654.1025 824.44285 426.36572 227.38444 123.91382
68.446532 38.286828 21.203490 11.721141 6.4360107 3.4248631 1.7701463 0.7956985
0.3692714 0.1519013
0.000006 -0.000003 -0.000002 -0.000001 0.000000
0.000020 -0.000010 -0.000005 -0.000003 0.000001
0.000054 -0.000029 -0.000015 -0.000007 0.000003
0.000136 -0.000072 -0.000038 -0.000018 0.000007
0.000325 -0.000172 -0.000090 -0.000043 0.000017
0.000756 -0.000402 -0.000210 -0.000100 0.000040
0.001753 -0.000936 -0.000489 -0.000234 0.000093
0.004077 -0.002188 -0.001145 -0.000548 0.000218
0.009581 -0.005182 -0.002717 -0.001300 0.000517
0.022705 -0.012418 -0.006529 -0.003128 0.001243
0.053063 -0.029549 -0.015603 -0.007478 0.002975
0.116090 -0.066422 -0.035332 -0.016985 0.006754
0.219002 -0.130207 -0.069933 -0.033651 0.013405
0.317863 -0.195671 -0.106261 -0.051411 0.020450
0.298248 -0.154504 -0.077380 -0.036272 0.014432
0.143707 0.116866 0.109957 0.059284 -0.024363
0.024239 0.465309 0.404010 0.221282 -0.090138
0.000984 0.420026 0.330233 0.167408 -0.068104
-0.000195 0.127791 -0.281218 -0.227233 0.101883
0.000012 0.008277 -0.652975 -0.588338 0.267112
-0.000051 0.000987 -0.298628 -0.125661 0.039561
0.000036 -0.000491 -0.030663 0.659396 -0.430707
-0.000010 0.000113 -0.000965 0.537949 -0.364557
0.000005 -0.000061 0.000142 0.077261 0.389053
-0.000002 0.000025 -0.000021 -0.003006 0.669836
0.000001 -0.000006 0.000005 0.000808 0.203195
* d-type functions
18 4
37660.811 9616.7344 3410.7884 1433.5911 658.07391 322.17142 166.58431 89.830585
50.479385 29.004616 16.237556 8.9528533 4.7670824 2.4501116 1.1962558 0.5183388
0.2013480 0.0693246
0.000096 0.000054 0.000023 -0.000006
0.000590 0.000331 0.000146 -0.000040
0.002796 0.001574 0.000692 -0.000190
0.011472 0.006505 0.002870 -0.000790
0.040568 0.023232 0.010259 -0.002823
0.114491 0.066793 0.029665 -0.008178
0.239095 0.140409 0.062324 -0.017162
0.341487 0.192566 0.084976 -0.023420
0.293379 0.102794 0.035297 -0.009192
0.141486 -0.167272 -0.107115 0.030852
0.030740 -0.439577 -0.261401 0.075484
0.001002 -0.397191 -0.189855 0.050947
0.000460 -0.128576 0.246342 -0.089064
-0.000195 -0.008702 0.552191 -0.201557
0.000073 -0.000450 0.341523 -0.064654
-0.000029 0.000215 0.055713 0.315356
0.000009 -0.000051 -0.000950 0.554739
-0.000003 0.000022 0.000212 0.342443
* f-type functions
13 2
2162.6449 723.34376 307.01713 146.99654 74.894952 39.606560 21.057592 11.053894
5.6286962 2.6805945 1.1979814 0.4910812 0.1751384
-0.000170 -0.000051
-0.001554 -0.000471
-0.009000 -0.002739
-0.036356 -0.011079
-0.105696 -0.032363
-0.225991 -0.068411
-0.340517 -0.096143
-0.342529 -0.071644
-0.188389 0.079404
-0.038400 0.308808
-0.000453 0.429582
-0.000370 0.344827
0.000077 0.149455
******************************************************************************
/Np.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NEPTUNIUM: Np *
* ============= *
* Reference state: *
* The atomic ground state, Np(6L) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 93
* s-type functions
35 7
328701110 309271640 485905020 995195740 247555080 722455650 241498670 86617857.
30900291. 10755812. 3724315.7 1313674.8 479904.76 184555.74 75318.558 32758.743
15113.137 7261.0425 3578.2733 1803.3247 925.20936 469.33040 242.99117 126.21942
70.359158 39.226176 21.236276 12.266147 6.7865439 3.2230029 1.6185017 0.7594658
0.3341162 0.0761943 0.0305118
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000008 -0.000003 0.000002 0.000001 -0.000000 0.000000 -0.000000
0.000023 -0.000010 0.000005 0.000002 -0.000001 0.000000 -0.000000
0.000056 -0.000024 0.000012 0.000006 -0.000003 0.000001 -0.000000
0.000122 -0.000051 0.000025 0.000013 -0.000006 0.000003 -0.000001
0.000239 -0.000100 0.000049 0.000026 -0.000013 0.000006 -0.000002
0.000434 -0.000182 0.000089 0.000046 -0.000023 0.000010 -0.000003
0.000810 -0.000339 0.000166 0.000086 -0.000043 0.000019 -0.000006
0.001587 -0.000664 0.000325 0.000169 -0.000084 0.000037 -0.000011
0.003125 -0.001308 0.000640 0.000333 -0.000166 0.000073 -0.000022
0.006012 -0.002520 0.001233 0.000641 -0.000319 0.000142 -0.000041
0.011229 -0.004725 0.002313 0.001204 -0.000599 0.000266 -0.000078
0.020218 -0.008567 0.004199 0.002186 -0.001089 0.000483 -0.000141
0.034877 -0.014959 0.007347 0.003827 -0.001906 0.000845 -0.000247
0.057687 -0.025215 0.012426 0.006479 -0.003229 0.001432 -0.000419
0.090942 -0.040933 0.020278 0.010583 -0.005270 0.002338 -0.000685
0.137639 -0.064656 0.032278 0.016892 -0.008433 0.003743 -0.001094
0.198642 -0.099573 0.050331 0.026384 -0.013140 0.005827 -0.001708
0.254057 -0.139191 0.071568 0.037782 -0.018948 0.008420 -0.002459
0.249433 -0.147770 0.077168 0.040677 -0.020177 0.008936 -0.002629
0.150017 -0.036838 0.009816 0.004096 -0.002230 0.001018 -0.000271
0.035189 0.277187 -0.227156 -0.135722 0.070954 -0.031863 0.009286
-0.000025 0.526470 -0.535183 -0.336087 0.174383 -0.078084 0.023025
0.000910 0.299674 -0.314239 -0.216357 0.122393 -0.056123 0.016206
-0.000740 0.028878 0.537772 0.568440 -0.357272 0.167925 -0.048962
0.000483 0.009109 0.694550 0.953852 -0.597341 0.279965 -0.083938
-0.000346 -0.005284 0.197834 -0.043347 0.026560 -0.006932 0.004154
0.000236 0.003243 -0.001510 -0.981795 1.203493 -0.681133 0.203599
-0.000113 -0.001629 0.005280 -0.451490 0.540219 -0.300725 0.096930
0.000049 0.000731 -0.002126 -0.024052 -1.129908 1.018650 -0.343970
-0.000025 -0.000364 0.000906 0.000125 -0.529211 0.672580 -0.231431
0.000010 0.000149 -0.000374 0.000027 -0.011809 -0.860363 0.371675
-0.000003 -0.000046 0.000121 0.000025 -0.003063 -0.722596 0.513874
0.000001 0.000011 -0.000028 0.000008 0.000594 -0.026263 -0.545492
-0.000000 -0.000004 0.000011 -0.000003 -0.000241 0.005750 -0.682472
* p-type functions
26 5
504340890 71015026. 14335463. 3539746.3 1010819.6 323284.15 113257.89 42991.890
17520.483 7586.6545 3460.6188 1654.0220 824.30639 426.36146 227.35434 123.76895
68.504786 38.304414 21.154801 11.731538 6.4430042 3.4446968 1.7852488 0.8013588
0.3701859 0.1518778
0.000007 -0.000003 -0.000002 -0.000001 0.000000
0.000021 -0.000011 -0.000006 -0.000003 0.000001
0.000058 -0.000031 -0.000016 -0.000008 0.000003
0.000145 -0.000077 -0.000040 -0.000019 0.000008
0.000344 -0.000183 -0.000096 -0.000046 0.000018
0.000798 -0.000425 -0.000223 -0.000107 0.000043
0.001846 -0.000988 -0.000518 -0.000249 0.000099
0.004281 -0.002303 -0.001209 -0.000583 0.000231
0.010031 -0.005439 -0.002861 -0.001379 0.000548
0.023695 -0.012995 -0.006855 -0.003309 0.001315
0.055142 -0.030800 -0.016320 -0.007882 0.003136
0.119900 -0.068837 -0.036748 -0.017797 0.007075
0.224103 -0.133695 -0.072072 -0.034953 0.013929
0.320395 -0.197497 -0.107576 -0.052414 0.020837
0.293960 -0.147609 -0.072896 -0.034267 0.013654
0.136426 0.134610 0.123792 0.067279 -0.027706
0.021368 0.474380 0.415318 0.229387 -0.093356
0.001025 0.408001 0.310478 0.156426 -0.063792
-0.000318 0.116910 -0.316505 -0.257041 0.115917
0.000091 0.006439 -0.649569 -0.597585 0.271477
-0.000092 0.001031 -0.274977 -0.074740 0.012979
0.000058 -0.000538 -0.025391 0.684212 -0.453807
-0.000020 0.000133 -0.001061 0.505179 -0.329937
0.000009 -0.000066 0.000205 0.066814 0.425557
-0.000004 0.000027 -0.000048 -0.002579 0.651860
0.000001 -0.000007 0.000010 0.000670 0.184667
* d-type functions
18 4
34958.747 9426.9414 3427.0495 1435.0993 657.85675 322.21595 166.44430 89.721051
50.481275 29.096644 16.287437 8.9794227 4.7723715 2.4523065 1.1963155 0.5169259
0.2025959 0.0704031
0.000111 0.000062 0.000028 -0.000008
0.000620 0.000350 0.000156 -0.000043
0.002918 0.001652 0.000735 -0.000202
0.012115 0.006905 0.003080 -0.000849
0.042439 0.024447 0.010915 -0.003005
0.118962 0.069780 0.031336 -0.008648
0.245999 0.145203 0.065160 -0.017948
0.344367 0.193894 0.086346 -0.023832
0.286560 0.093524 0.030378 -0.007724
0.134172 -0.182297 -0.116686 0.033538
0.028161 -0.448715 -0.271393 0.078703
0.000712 -0.385684 -0.175627 0.045967
0.000444 -0.116547 0.280469 -0.100628
-0.000202 -0.006692 0.554482 -0.204437
0.000072 -0.000518 0.315039 -0.041423
-0.000030 0.000226 0.046819 0.333425
0.000010 -0.000063 -0.000799 0.543852
-0.000003 0.000023 0.000189 0.328787
* f-type functions
13 2
2157.7817 724.22846 306.90467 146.96749 74.902419 39.634205 21.085597 11.083325
5.6394629 2.6705922 1.2081720 0.5072111 0.1865491
-0.000183 -0.000058
-0.001672 -0.000532
-0.009669 -0.003073
-0.038638 -0.012343
-0.111193 -0.035578
-0.233785 -0.074049
-0.345238 -0.100898
-0.337525 -0.070016
-0.176335 0.101441
-0.032365 0.334860
-0.000123 0.423623
-0.000372 0.317030
0.000076 0.126806
******************************************************************************
/Pu.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* PLUTONIUM: Pu *
* ============= *
* Reference state: *
* The atomic ground state, Pu(7F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 94
* s-type functions
35 7
328837560 309120950 482482840 993634060 247555080 721082640 241118400 86617857.
30900291. 10755812. 3727408.6 1313692.6 479941.38 184552.58 75297.126 32745.839
15113.137 7261.0425 3576.7764 1802.9530 923.85183 472.46213 242.44783 123.82681
70.399362 39.238956 21.290133 12.030940 6.7209943 3.3155266 1.5591702 0.7602095
0.3217056 0.0779395 0.0301394
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000009 -0.000004 0.000002 0.000001 -0.000000 0.000000 -0.000000
0.000025 -0.000010 0.000005 0.000003 -0.000001 0.000001 -0.000000
0.000061 -0.000026 0.000013 0.000007 -0.000003 0.000001 -0.000000
0.000132 -0.000056 0.000027 0.000014 -0.000007 0.000003 -0.000001
0.000257 -0.000108 0.000053 0.000028 -0.000014 0.000006 -0.000002
0.000464 -0.000196 0.000096 0.000050 -0.000025 0.000011 -0.000003
0.000862 -0.000363 0.000178 0.000093 -0.000046 0.000020 -0.000005
0.001685 -0.000709 0.000347 0.000181 -0.000091 0.000040 -0.000011
0.003300 -0.001389 0.000680 0.000355 -0.000178 0.000078 -0.000021
0.006329 -0.002668 0.001307 0.000682 -0.000341 0.000150 -0.000040
0.011786 -0.004988 0.002445 0.001275 -0.000638 0.000280 -0.000076
0.021117 -0.009001 0.004417 0.002305 -0.001154 0.000506 -0.000137
0.036297 -0.015661 0.007702 0.004021 -0.002013 0.000883 -0.000238
0.059755 -0.026287 0.012973 0.006779 -0.003395 0.001489 -0.000402
0.093674 -0.042432 0.021049 0.011012 -0.005515 0.002420 -0.000654
0.140759 -0.066612 0.033315 0.017472 -0.008762 0.003845 -0.001036
0.201788 -0.101800 0.051520 0.027083 -0.013578 0.005958 -0.001612
0.254873 -0.140666 0.072491 0.038336 -0.019282 0.008467 -0.002276
0.246091 -0.144435 0.075161 0.039727 -0.019909 0.008737 -0.002379
0.143656 -0.026831 0.003385 0.000331 -0.000070 0.000017 0.000042
0.031601 0.293521 -0.242547 -0.145159 0.075721 -0.033548 0.008969
0.000612 0.535058 -0.549775 -0.348293 0.183359 -0.081448 0.022243
0.000280 0.281320 -0.279236 -0.189937 0.105582 -0.047516 0.012307
-0.000221 0.015822 0.583158 0.619135 -0.385171 0.178166 -0.047255
0.000094 0.011784 0.668225 0.940789 -0.608287 0.284620 -0.079829
-0.000056 -0.006714 0.178963 -0.148938 0.140912 -0.067972 0.022834
0.000040 0.004079 -0.002745 -0.993085 1.236347 -0.696071 0.188096
-0.000018 -0.002132 0.005134 -0.376014 0.441945 -0.238486 0.076460
0.000007 0.000916 -0.002110 -0.022910 -1.193057 1.071258 -0.337363
-0.000003 -0.000424 0.000839 0.001390 -0.498567 0.619758 -0.182358
0.000002 0.000188 -0.000376 -0.000699 0.019268 -0.931025 0.339677
-0.000000 -0.000056 0.000116 0.000252 -0.009605 -0.666161 0.477559
0.000000 0.000014 -0.000029 -0.000055 0.002234 -0.019446 -0.434211
0.000000 -0.000005 0.000011 0.000021 -0.000850 0.003294 -0.778595
* p-type functions
26 5
504149370 70978257. 14299984. 3533643.2 1009014.3 322840.24 113159.35 42985.918
17521.746 7587.4739 3461.0310 1653.7683 824.24618 426.32439 227.32951 123.69534
68.549377 38.321450 21.126263 11.741960 6.4272290 3.4583914 1.7929288 0.8087090
0.3694930 0.1521654
0.000007 -0.000004 -0.000002 -0.000001 0.000000
0.000022 -0.000012 -0.000006 -0.000003 0.000001
0.000061 -0.000032 -0.000017 -0.000008 0.000003
0.000153 -0.000081 -0.000043 -0.000021 0.000008
0.000364 -0.000194 -0.000102 -0.000049 0.000019
0.000843 -0.000450 -0.000236 -0.000115 0.000044
0.001943 -0.001042 -0.000548 -0.000265 0.000103
0.004492 -0.002422 -0.001275 -0.000618 0.000240
0.010502 -0.005709 -0.003012 -0.001460 0.000567
0.024710 -0.013589 -0.007192 -0.003490 0.001354
0.057283 -0.032094 -0.017063 -0.008287 0.003220
0.123764 -0.071292 -0.038189 -0.018593 0.007216
0.229122 -0.137160 -0.074204 -0.036199 0.014086
0.322788 -0.199121 -0.108747 -0.053237 0.020657
0.289178 -0.140186 -0.068030 -0.031991 0.012445
0.129380 0.152471 0.137954 0.075501 -0.030353
0.018825 0.482542 0.425758 0.236486 -0.093942
0.001039 0.395026 0.288865 0.144008 -0.057283
-0.000414 0.106808 -0.350159 -0.286718 0.126408
0.000155 0.004970 -0.645431 -0.602782 0.267557
-0.000125 0.001038 -0.251904 -0.020275 -0.016822
0.000077 -0.000568 -0.019772 0.702526 -0.456026
-0.000029 0.000148 -0.001474 0.470952 -0.286375
0.000013 -0.000071 0.000351 0.059402 0.420414
-0.000005 0.000028 -0.000112 -0.001628 0.637250
0.000001 -0.000007 0.000025 0.000539 0.195186
* d-type functions
18 3
41478.171 10322.581 3542.5677 1441.8116 654.42805 320.47169 166.15699 89.665823
49.944825 28.278501 15.969977 9.1449981 5.2647089 3.0122354 2.0937038 1.4960356
0.8053279 0.3620636
0.000095 -0.000053 -0.000024
0.000602 -0.000341 -0.000153
0.003037 -0.001727 -0.000773
0.012901 -0.007392 -0.003315
0.045011 -0.026065 -0.011710
0.123933 -0.073138 -0.033033
0.251189 -0.148804 -0.067183
0.348870 -0.196497 -0.087769
0.286693 -0.080896 -0.022994
0.122136 0.215831 0.137093
0.021871 0.443605 0.269554
0.000804 0.345224 0.155830
0.000405 0.116496 -0.212224
-0.000391 0.015115 -0.422958
0.000345 -0.000101 -0.143109
-0.000170 0.000583 -0.292824
0.000023 -0.000069 -0.114776
-0.000005 0.000002 -0.012116
* f-type functions
13 2
2127.8859 721.85999 307.20342 147.07671 74.941263 39.658517 21.136975 11.164745
5.6985600 2.6798856 1.1937583 0.4892504 0.1743897
-0.000203 -0.000064
-0.001796 -0.000573
-0.010326 -0.003290
-0.040984 -0.013132
-0.116845 -0.037481
-0.241484 -0.076548
-0.348027 -0.101117
-0.330619 -0.064798
-0.166215 0.115216
-0.028148 0.347979
0.000053 0.420618
-0.000340 0.308193
0.000068 0.126911
******************************************************************************
/Am.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* AMERICIUM: Am *
* ============= *
* Reference state: *
* The atomic ground state, Am(8S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 95
* s-type functions
35 7
328837560 309120950 482482840 993634060 247555080 720428000 241118400 86600941.
30894257. 10761587. 3730108.7 1313692.6 479941.38 184569.62 75297.126 32749.037
15115.773 7260.9538 3576.7873 1802.9530 923.84902 472.46213 242.44783 123.82718
70.392487 39.240752 21.290263 12.030573 6.7209943 3.3155266 1.5588467 0.7602072
0.3216663 0.0779395 0.0301424
0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000009 -0.000004 0.000002 0.000001 -0.000000 0.000000 -0.000000
0.000027 -0.000012 0.000006 0.000003 -0.000002 0.000001 -0.000000
0.000065 -0.000028 0.000014 0.000007 -0.000004 0.000002 -0.000000
0.000142 -0.000060 0.000030 0.000016 -0.000008 0.000003 -0.000001
0.000276 -0.000117 0.000057 0.000030 -0.000015 0.000007 -0.000002
0.000495 -0.000210 0.000103 0.000054 -0.000027 0.000012 -0.000003
0.000918 -0.000389 0.000191 0.000100 -0.000050 0.000022 -0.000006
0.001787 -0.000756 0.000371 0.000194 -0.000097 0.000043 -0.000011
0.003485 -0.001476 0.000723 0.000378 -0.000190 0.000084 -0.000022
0.006665 -0.002826 0.001386 0.000724 -0.000365 0.000160 -0.000043
0.012369 -0.005265 0.002584 0.001351 -0.000680 0.000299 -0.000079
0.022055 -0.009456 0.004646 0.002430 -0.001223 0.000537 -0.000143
0.037753 -0.016388 0.008070 0.004222 -0.002125 0.000934 -0.000248
0.061854 -0.027381 0.013531 0.007087 -0.003569 0.001568 -0.000417
0.096408 -0.043959 0.021837 0.011451 -0.005767 0.002534 -0.000674
0.143980 -0.068611 0.034368 0.018066 -0.009111 0.004004 -0.001063
0.204724 -0.104010 0.052719 0.027780 -0.014002 0.006155 -0.001640
0.255480 -0.141765 0.073168 0.038782 -0.019622 0.008630 -0.002287
0.242409 -0.141208 0.073284 0.038787 -0.019519 0.008580 -0.002300
0.137497 -0.014777 -0.004701 -0.004281 0.002264 -0.001016 0.000311
0.028783 0.310928 -0.259324 -0.155910 0.081933 -0.036364 0.009597
0.000511 0.532367 -0.553388 -0.352805 0.186839 -0.083183 0.022350
0.000209 0.263816 -0.241520 -0.161953 0.091215 -0.041098 0.010483
-0.000161 0.012511 0.615304 0.665396 -0.419666 0.194666 -0.051141
0.000053 0.010540 0.644986 0.916816 -0.595660 0.279946 -0.077118
-0.000027 -0.005992 0.158835 -0.231132 0.206778 -0.101920 0.031176
0.000021 0.003588 -0.002780 -0.988637 1.292854 -0.736816 0.197765
-0.000008 -0.001863 0.004310 -0.333682 0.306569 -0.147462 0.048195
0.000003 0.000800 -0.001797 -0.018672 -1.215652 1.117448 -0.345331
-0.000002 -0.000369 0.000702 0.001290 -0.435826 0.518553 -0.149608
0.000001 0.000163 -0.000312 -0.000663 0.017637 -0.960481 0.352827
-0.000000 -0.000048 0.000096 0.000242 -0.007983 -0.615919 0.448980
0.000000 0.000012 -0.000024 -0.000054 0.001817 -0.013849 -0.462307
0.000000 -0.000005 0.000009 0.000021 -0.000689 0.001861 -0.751460
* p-type functions
26 5
502976140 70692481. 14267308. 3527264.3 1007384.5 322182.07 113088.93 42967.250
17523.619 7589.6730 3460.9963 1653.6195 824.09354 426.29266 227.27355 123.67164
68.566837 38.277212 21.156597 11.736302 6.3628319 3.4723740 1.8077194 0.8162996
0.3708123 0.1513182
0.000008 -0.000004 -0.000002 -0.000001 0.000000
0.000024 -0.000013 -0.000007 -0.000003 0.000001
0.000065 -0.000035 -0.000018 -0.000009 0.000003
0.000162 -0.000086 -0.000046 -0.000022 0.000009
0.000385 -0.000205 -0.000108 -0.000053 0.000020
0.000889 -0.000476 -0.000251 -0.000122 0.000047
0.002043 -0.001098 -0.000579 -0.000282 0.000109
0.004716 -0.002549 -0.001346 -0.000656 0.000254
0.010980 -0.005984 -0.003167 -0.001545 0.000599
0.025767 -0.014208 -0.007543 -0.003683 0.001425
0.059475 -0.033422 -0.017831 -0.008718 0.003380
0.127677 -0.073789 -0.039655 -0.019421 0.007518
0.234125 -0.140626 -0.076366 -0.037520 0.014571
0.324865 -0.200458 -0.109695 -0.053969 0.020878
0.284198 -0.132310 -0.062933 -0.029676 0.011537
0.122336 0.170328 0.152638 0.084405 -0.033909
0.016744 0.490617 0.435356 0.242935 -0.096171
0.000897 0.381048 0.266943 0.132155 -0.052602
-0.000391 0.096351 -0.383811 -0.319009 0.141036
0.000137 0.004649 -0.642549 -0.605483 0.267792
-0.000111 0.000577 -0.227690 0.038188 -0.048079
0.000072 -0.000365 -0.013593 0.712679 -0.466366
-0.000026 0.000060 -0.002138 0.439887 -0.252749
0.000011 -0.000033 0.000579 0.052001 0.443631
-0.000004 0.000013 -0.000197 -0.001286 0.625799
0.000001 -0.000003 0.000046 0.000423 0.179889
* d-type functions
18 3
41531.818 10332.260 3544.1664 1441.9980 654.25482 320.41638 166.12860 89.652315
49.936783 28.272173 15.963992 9.1249252 5.2533326 3.0150259 2.1076638 1.4993581
0.8072282 0.3624788
0.000100 -0.000057 -0.000026
0.000637 -0.000362 -0.000163
0.003203 -0.001831 -0.000827
0.013561 -0.007809 -0.003534
0.047071 -0.027409 -0.012429
0.128514 -0.076241 -0.034751
0.257431 -0.153177 -0.069796
0.351052 -0.197239 -0.088668
0.280291 -0.069980 -0.016886
0.115185 0.232570 0.148225
0.019399 0.451089 0.277695
0.000716 0.332523 0.137959
0.000273 0.103994 -0.242014
-0.000272 0.012835 -0.425852
0.000220 -0.000367 -0.139481
-0.000111 0.000636 -0.277462
0.000013 -0.000075 -0.102378
-0.000004 0.000008 -0.010308
* f-type functions
13 2
2124.3338 715.33852 304.86178 146.86024 75.161491 39.830148 21.202929 11.216841
5.7919738 2.8282187 1.3060663 0.5487431 0.1979315
-0.000221 -0.000073
-0.001978 -0.000650
-0.011155 -0.003685
-0.043199 -0.014276
-0.121608 -0.040451
-0.248559 -0.081011
-0.352956 -0.105765
-0.322535 -0.058874
-0.153806 0.124193
-0.026141 0.340242
-0.000423 0.410930
-0.000159 0.307181
0.000039 0.126301
******************************************************************************
/Cm.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CURIUM: Cm *
* ========== *
* Reference state: *
* The atomic ground state, Cm(9D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 96
* s-type functions
35 7
328837560 309000220 482482840 993634060 247555080 720428000 241120930 86600941.
30893502. 10774206. 3731439.3 1313693.7 479871.08 184487.44 75267.719 32749.037
15119.203 7260.9538 3578.5959 1802.9090 922.97027 472.83284 242.40619 121.38358
70.366173 39.279946 21.294595 12.029613 6.6717852 3.3198066 1.5365784 0.7604448
0.3215462 0.0785298 0.0306098
0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000010 -0.000005 0.000002 0.000001 -0.000001 0.000000 -0.000000
0.000029 -0.000013 0.000006 0.000003 -0.000002 0.000001 -0.000000
0.000071 -0.000030 0.000015 0.000008 -0.000004 0.000002 -0.000000
0.000153 -0.000066 0.000032 0.000017 -0.000008 0.000004 -0.000001
0.000296 -0.000126 0.000062 0.000032 -0.000017 0.000007 -0.000002
0.000529 -0.000226 0.000111 0.000058 -0.000029 0.000013 -0.000004
0.000978 -0.000417 0.000205 0.000107 -0.000054 0.000024 -0.000007
0.001894 -0.000806 0.000396 0.000207 -0.000105 0.000047 -0.000013
0.003681 -0.001568 0.000769 0.000403 -0.000204 0.000091 -0.000026
0.007024 -0.002996 0.001471 0.000771 -0.000390 0.000174 -0.000049
0.012974 -0.005555 0.002729 0.001430 -0.000724 0.000323 -0.000092
0.023046 -0.009940 0.004890 0.002563 -0.001298 0.000579 -0.000164
0.039274 -0.017153 0.008457 0.004435 -0.002246 0.001002 -0.000284
0.064003 -0.028512 0.014109 0.007406 -0.003752 0.001674 -0.000474
0.099147 -0.045511 0.022639 0.011899 -0.006028 0.002690 -0.000762
0.147214 -0.070630 0.035434 0.018669 -0.009470 0.004226 -0.001197
0.207484 -0.106164 0.053891 0.028466 -0.014434 0.006443 -0.001826
0.255754 -0.142554 0.073671 0.039133 -0.019915 0.008890 -0.002518
0.238950 -0.137934 0.071338 0.037804 -0.019132 0.008543 -0.002422
0.131258 -0.001806 -0.013503 -0.009348 0.004918 -0.002237 0.000636
0.026064 0.326283 -0.274880 -0.166022 0.087797 -0.039544 0.011226
0.000494 0.533453 -0.559406 -0.358842 0.191544 -0.086704 0.024609
0.000115 0.250753 -0.205146 -0.133847 0.075870 -0.034501 0.009867
-0.000092 -0.001796 0.653549 0.716111 -0.456071 0.214715 -0.061523
0.000008 0.015057 0.614471 0.882647 -0.579019 0.277930 -0.079378
0.000005 -0.008798 0.144926 -0.306664 0.277402 -0.142524 0.040725
-0.000001 0.005338 -0.005501 -0.984622 1.337842 -0.780476 0.231852
0.000003 -0.002750 0.005071 -0.290670 0.175047 -0.060154 0.014960
-0.000002 0.001189 -0.002203 -0.014126 -1.238962 1.188567 -0.381449
0.000001 -0.000551 0.000908 0.000958 -0.376492 0.424856 -0.153339
-0.000000 0.000252 -0.000415 -0.000550 0.022321 -1.047746 0.472628
0.000000 -0.000074 0.000126 0.000214 -0.007734 -0.528240 0.398629
0.000000 0.000019 -0.000032 -0.000049 0.001764 -0.004314 -0.643302
0.000000 -0.000007 0.000012 0.000019 -0.000666 -0.000705 -0.592867
* p-type functions
26 5
498021350 70064692. 14129150. 3488967.6 998442.51 320583.32 112744.50 42932.942
17533.621 7594.6430 3461.1770 1652.8937 823.66161 426.25930 227.27865 123.55157
68.687559 38.408307 21.107741 11.795068 6.4509138 3.4904046 1.8192609 0.8258213
0.3786728 0.1548242
0.000008 -0.000004 -0.000002 -0.000001 0.000000
0.000025 -0.000013 -0.000007 -0.000003 0.000001
0.000069 -0.000037 -0.000019 -0.000010 0.000004
0.000173 -0.000092 -0.000049 -0.000024 0.000010
0.000408 -0.000218 -0.000115 -0.000057 0.000022
0.000938 -0.000503 -0.000266 -0.000131 0.000052
0.002151 -0.001159 -0.000613 -0.000301 0.000119
0.004940 -0.002676 -0.001418 -0.000696 0.000275
0.011469 -0.006266 -0.003327 -0.001635 0.000648
0.026850 -0.014845 -0.007907 -0.003889 0.001539
0.061754 -0.034806 -0.018629 -0.009176 0.003637
0.131724 -0.076380 -0.041192 -0.020325 0.008044
0.239069 -0.144058 -0.078489 -0.038850 0.015429
0.326432 -0.201420 -0.110511 -0.054763 0.021653
0.279124 -0.123877 -0.057168 -0.026834 0.010668
0.115628 0.188236 0.167104 0.093055 -0.038260
0.014601 0.494242 0.442325 0.249088 -0.100821
0.000953 0.368656 0.242790 0.117027 -0.047581
-0.000476 0.088835 -0.414261 -0.348073 0.158236
0.000197 0.002856 -0.625951 -0.601641 0.272410
-0.000140 0.000946 -0.211626 0.087205 -0.076493
0.000086 -0.000556 -0.012869 0.727806 -0.496566
-0.000034 0.000150 -0.001492 0.407293 -0.222344
0.000014 -0.000067 0.000410 0.043333 0.497791
-0.000006 0.000027 -0.000132 -0.001085 0.602793
0.000001 -0.000007 0.000030 0.000271 0.149323
* d-type functions
18 4
43051.866 10766.689 3659.7111 1466.7325 654.24146 315.54499 162.82989 88.976912
51.136259 30.202949 17.197860 9.5400764 5.0620636 2.6039791 1.2582453 0.5124058
0.1963909 0.0663652
0.000100 0.000057 0.000026 -0.000007
0.000630 0.000360 0.000165 -0.000042
0.003239 0.001861 0.000850 -0.000217
0.014087 0.008146 0.003733 -0.000957
0.050308 0.029468 0.013528 -0.003454
0.138267 0.082428 0.038054 -0.009769
0.266842 0.159527 0.073540 -0.018752
0.340563 0.189880 0.086259 -0.022245
0.259882 0.065128 0.015053 -0.002696
0.117941 -0.202589 -0.131393 0.034410
0.024623 -0.454523 -0.287251 0.078696
0.000557 -0.370192 -0.153053 0.033683
0.000332 -0.101039 0.334714 -0.109100
-0.000178 -0.004529 0.553359 -0.193314
0.000048 -0.000580 0.276337 0.005392
-0.000022 0.000190 0.032646 0.352676
0.000007 -0.000064 -0.001299 0.520603
-0.000003 0.000021 0.000337 0.328412
* f-type functions
13 2
2117.8227 713.44183 304.39801 146.83060 75.193249 39.851864 21.221476 11.236685
5.7979295 2.8250932 1.3144705 0.5711753 0.2188379
-0.000240 -0.000084
-0.002135 -0.000744
-0.011933 -0.004180
-0.045675 -0.016008
-0.127371 -0.044935
-0.256186 -0.088298
-0.356555 -0.112191
-0.315674 -0.054287
-0.142725 0.149579
-0.021880 0.369962
-0.000276 0.406131
-0.000128 0.267646
0.000031 0.090428
******************************************************************************
/Bk.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* BERKELIUM: Bk *
* ============= *
* Reference state: *
* The atomic ground state, Bk(8H) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 97
* s-type functions
35 7
328920270 308999640 482074150 993634060 246391370 718162640 241120930 86786178.
30999086. 10788793. 3731439.3 1313180.6 479496.33 184415.39 75241.162 32745.814
15119.203 7260.6193 3577.8952 1802.8865 922.83438 472.24438 243.03673 121.36865
70.362717 39.241971 21.307633 12.029259 6.4534654 3.3025315 1.3208083 0.7613715
0.3205351 0.0805335 0.0305871
0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000011 -0.000005 0.000002 0.000001 -0.000001 0.000000 0.000000
0.000032 -0.000014 0.000007 0.000004 -0.000002 0.000001 0.000000
0.000077 -0.000033 0.000016 0.000009 -0.000004 0.000002 0.000001
0.000166 -0.000071 0.000035 0.000018 -0.000009 0.000004 0.000001
0.000317 -0.000136 0.000067 0.000035 -0.000018 0.000008 0.000002
0.000564 -0.000242 0.000119 0.000063 -0.000032 0.000014 0.000004
0.001038 -0.000445 0.000219 0.000115 -0.000058 0.000026 0.000007
0.002007 -0.000860 0.000422 0.000222 -0.000113 0.000050 0.000014
0.003897 -0.001670 0.000820 0.000431 -0.000219 0.000098 0.000028
0.007400 -0.003175 0.001561 0.000819 -0.000417 0.000186 0.000053
0.013618 -0.005866 0.002885 0.001515 -0.000771 0.000345 0.000097
0.024078 -0.010448 0.005146 0.002703 -0.001376 0.000615 0.000174
0.040825 -0.017941 0.008857 0.004655 -0.002369 0.001059 0.000299
0.066220 -0.029686 0.014708 0.007738 -0.003939 0.001762 0.000497
0.101952 -0.047117 0.023471 0.012363 -0.006296 0.002816 0.000795
0.150432 -0.072653 0.036499 0.019274 -0.009822 0.004392 0.001240
0.210222 -0.108349 0.055087 0.029161 -0.014874 0.006658 0.001881
0.256002 -0.143194 0.074062 0.039431 -0.020137 0.009004 0.002543
0.234754 -0.134149 0.069131 0.036638 -0.018699 0.008385 0.002368
0.125401 0.012004 -0.023142 -0.014872 0.007995 -0.003661 -0.001034
0.023549 0.341605 -0.290645 -0.176526 0.093529 -0.042174 -0.011939
0.000447 0.526425 -0.557195 -0.359135 0.193769 -0.088121 -0.024917
0.000026 0.237245 -0.167251 -0.104380 0.056941 -0.025435 -0.007297
-0.000010 -0.006086 0.681413 0.762136 -0.484986 0.228411 0.065315
-0.000049 0.015347 0.587337 0.844550 -0.567747 0.275559 0.078330
0.000046 -0.008999 0.127356 -0.380541 0.367234 -0.193750 -0.055220
-0.000026 0.005237 -0.004724 -0.982800 1.350129 -0.793415 -0.235622
0.000015 -0.002625 0.004104 -0.249321 0.061838 0.024586 0.011810
-0.000007 0.001135 -0.001845 -0.003488 -1.294169 1.257559 0.402820
0.000004 -0.000571 0.000819 -0.001854 -0.329883 0.340141 0.129568
-0.000002 0.000345 -0.000494 0.000933 0.077081 -1.130154 -0.517153
0.000001 -0.000086 0.000127 -0.000166 -0.016098 -0.466870 -0.366525
-0.000000 0.000021 -0.000030 0.000044 0.003552 -0.003609 0.677222
0.000000 -0.000008 0.000011 -0.000016 -0.001277 -0.000529 0.563650
* p-type functions
26 5
497669330 69915323. 14087366. 3477698.0 995698.96 319983.83 112635.40 42923.413
17537.005 7596.0252 3461.1860 1652.6864 823.53396 426.24286 227.26215 123.46845
68.720218 38.429821 21.104062 11.817515 6.4532889 3.4948093 1.8226846 0.8275425
0.3785282 0.1543616
0.000009 -0.000005 -0.000002 -0.000001 0.000000
0.000027 -0.000014 -0.000008 -0.000004 0.000002
0.000074 -0.000039 -0.000021 -0.000010 0.000004
0.000183 -0.000098 -0.000052 -0.000026 0.000010
0.000431 -0.000231 -0.000122 -0.000060 0.000024
0.000989 -0.000532 -0.000282 -0.000139 0.000055
0.002261 -0.001221 -0.000648 -0.000320 0.000127
0.005178 -0.002811 -0.001494 -0.000738 0.000292
0.011987 -0.006565 -0.003496 -0.001728 0.000684
0.027973 -0.015508 -0.008285 -0.004097 0.001621
0.064055 -0.036210 -0.019442 -0.009633 0.003818
0.135732 -0.078958 -0.042720 -0.021196 0.008387
0.243944 -0.147458 -0.080614 -0.040145 0.015944
0.327903 -0.202203 -0.111145 -0.055343 0.021869
0.273739 -0.114947 -0.051127 -0.023845 0.009483
0.109107 0.206304 0.182243 0.102269 -0.042070
0.012741 0.498626 0.448991 0.254193 -0.102820
0.000934 0.354706 0.217520 0.101578 -0.041254
-0.000511 0.080537 -0.444905 -0.379159 0.173075
0.000221 0.002166 -0.613321 -0.594873 0.268876
-0.000149 0.000834 -0.192780 0.144457 -0.109090
0.000091 -0.000513 -0.009951 0.733566 -0.505835
-0.000036 0.000135 -0.001521 0.374491 -0.182544
0.000015 -0.000059 0.000435 0.036775 0.523627
-0.000006 0.000023 -0.000144 -0.000833 0.582755
0.000002 -0.000006 0.000032 0.000197 0.134808
* d-type functions
18 4
45059.762 11182.070 3725.8842 1473.5942 653.58776 315.01255 162.40470 88.906637
51.477445 30.567672 17.372994 9.6488175 5.1238938 2.6323700 1.2662372 0.4965070
0.1824406 0.0604301
0.000099 0.000057 0.000026 -0.000006
0.000636 0.000365 0.000168 -0.000041
0.003366 0.001944 0.000896 -0.000215
0.014829 0.008614 0.003978 -0.000958
0.052734 0.031060 0.014378 -0.003449
0.143563 0.085984 0.040013 -0.009654
0.273671 0.164328 0.076374 -0.018285
0.339028 0.187846 0.085687 -0.020794
0.251249 0.056900 0.010571 -0.001301
0.114360 -0.212292 -0.138499 0.033944
0.023003 -0.460595 -0.294444 0.076102
0.000513 -0.359709 -0.138994 0.027033
0.000253 -0.094273 0.356915 -0.108862
-0.000147 -0.003716 0.550189 -0.179867
0.000030 -0.000609 0.260412 0.019846
-0.000016 0.000181 0.027612 0.358961
0.000004 -0.000062 -0.001523 0.517837
-0.000002 0.000022 0.000390 0.329543
* f-type functions
13 2
2112.0694 713.21228 304.06689 146.84618 75.210755 39.847433 21.238294 11.247084
5.7897264 2.8242064 1.3138584 0.5714693 0.2204579
-0.000259 -0.000092
-0.002293 -0.000816
-0.012752 -0.004569
-0.048203 -0.017262
-0.133454 -0.048153
-0.263668 -0.092529
-0.359529 -0.114644
-0.308842 -0.046277
-0.131499 0.170287
-0.018116 0.381460
-0.000409 0.396781
-0.000106 0.251068
-0.000009 0.082231
******************************************************************************
/Cf.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* CALIFORNIUM: Cf *
* =============== *
* Reference state: *
* The atomic ground state, Cf(5I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 98
* s-type functions
35 7
328920270 308969460 481697580 993615910 246391370 718162640 241120930 86786178.
30999086. 10789847. 3732897.2 1313180.7 479496.33 184415.39 75241.162 32745.814
15119.156 7260.6415 3577.8939 1802.8852 922.83438 472.24439 243.03673 121.36865
70.362717 39.241973 21.307633 12.029259 6.4534654 3.3025290 1.3208083 0.7613710
0.3205351 0.0805335 0.0305871
0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000012 -0.000005 0.000003 0.000001 -0.000001 0.000000 0.000000
0.000035 -0.000015 0.000007 0.000004 -0.000002 0.000001 0.000000
0.000083 -0.000036 0.000018 0.000009 -0.000005 0.000002 0.000000
0.000179 -0.000077 0.000038 0.000020 -0.000010 0.000005 0.000001
0.000340 -0.000147 0.000072 0.000038 -0.000019 0.000009 0.000002
0.000603 -0.000260 0.000128 0.000067 -0.000034 0.000015 0.000004
0.001106 -0.000477 0.000235 0.000123 -0.000063 0.000028 0.000007
0.002131 -0.000918 0.000452 0.000238 -0.000121 0.000054 0.000014
0.004119 -0.001775 0.000873 0.000459 -0.000235 0.000104 0.000027
0.007793 -0.003364 0.001656 0.000871 -0.000445 0.000197 0.000051
0.014286 -0.006191 0.003049 0.001604 -0.000820 0.000362 0.000093
0.025140 -0.010976 0.005412 0.002849 -0.001456 0.000644 0.000165
0.042436 -0.018765 0.009274 0.004884 -0.002496 0.001104 0.000284
0.068477 -0.030896 0.015328 0.008080 -0.004130 0.001827 0.000469
0.104831 -0.048772 0.024326 0.012840 -0.006566 0.002906 0.000746
0.153626 -0.074709 0.037588 0.019890 -0.010178 0.004504 0.001156
0.212822 -0.110417 0.056208 0.029818 -0.015271 0.006761 0.001738
0.256004 -0.143743 0.074435 0.039704 -0.020362 0.009013 0.002310
0.230479 -0.129680 0.066397 0.035194 -0.018021 0.007982 0.002060
0.119532 0.025379 -0.032445 -0.020306 0.010873 -0.004878 -0.001275
0.021294 0.357613 -0.307550 -0.187643 0.099952 -0.044667 -0.011448
0.000407 0.519660 -0.554748 -0.359650 0.195115 -0.087693 -0.022656
-0.000036 0.220310 -0.123212 -0.068301 0.036230 -0.016041 -0.003900
0.000042 -0.007067 0.701504 0.799626 -0.514036 0.240704 0.061880
-0.000083 0.013811 0.561680 0.807210 -0.546179 0.261528 0.068771
0.000069 -0.008061 0.110756 -0.460667 0.448217 -0.232694 -0.062667
-0.000041 0.004651 -0.003817 -0.956119 1.363619 -0.804215 -0.213310
0.000022 -0.002319 0.003206 -0.216452 -0.083453 0.141845 0.038317
-0.000010 0.001001 -0.001470 -0.002706 -1.260230 1.215147 0.358058
0.000005 -0.000504 0.000638 -0.001409 -0.283944 0.234258 0.064058
-0.000003 0.000304 -0.000383 0.000668 0.064817 -1.062141 -0.402207
0.000001 -0.000076 0.000099 -0.000106 -0.013377 -0.464497 -0.366092
-0.000000 0.000018 -0.000024 0.000029 0.002904 -0.003583 0.533677
0.000000 -0.000007 0.000009 -0.000010 -0.001042 -0.000498 0.684180
* p-type functions
26 5
495751680 69639169. 14029526. 3462831.1 992012.77 319189.27 112496.16 42912.494
17541.815 7597.7688 3461.1860 1652.4162 823.38063 426.22371 227.23604 123.41102
68.744082 38.440343 21.108310 11.844142 6.4681244 3.4992903 1.8220443 0.8309395
0.3761303 0.1543524
0.000009 -0.000005 -0.000003 -0.000001 0.000000
0.000029 -0.000015 -0.000008 -0.000004 0.000002
0.000078 -0.000042 -0.000022 -0.000011 0.000004
0.000195 -0.000104 -0.000055 -0.000027 0.000011
0.000456 -0.000245 -0.000130 -0.000064 0.000025
0.001043 -0.000562 -0.000299 -0.000148 0.000057
0.002377 -0.001286 -0.000684 -0.000339 0.000131
0.005425 -0.002952 -0.001573 -0.000780 0.000301
0.012522 -0.006874 -0.003672 -0.001822 0.000704
0.029132 -0.016193 -0.008677 -0.004308 0.001662
0.066412 -0.037653 -0.020280 -0.010090 0.003901
0.139796 -0.081582 -0.044276 -0.022056 0.008513
0.248742 -0.150820 -0.082722 -0.041379 0.016028
0.329106 -0.202694 -0.111575 -0.055734 0.021480
0.268139 -0.105546 -0.044714 -0.020583 0.007965
0.102741 0.224319 0.197613 0.111569 -0.044726
0.011138 0.502024 0.454398 0.258153 -0.101880
0.000874 0.340486 0.191144 0.084952 -0.033353
-0.000508 0.072683 -0.474079 -0.409425 0.182372
0.000222 0.001710 -0.598427 -0.583172 0.256800
-0.000144 0.000679 -0.175269 0.200358 -0.138722
0.000088 -0.000440 -0.007934 0.732923 -0.491506
-0.000035 0.000108 -0.001453 0.344224 -0.144535
0.000014 -0.000048 0.000406 0.032426 0.508375
-0.000006 0.000019 -0.000137 -0.000296 0.574700
0.000001 -0.000005 0.000031 0.000141 0.145341
* d-type functions
18 3
40561.832 10077.658 3459.0695 1410.5926 643.14555 317.26435 165.53876 89.744904
49.960418 28.286530 16.306974 9.7375819 6.1826885 3.8255203 2.3507306 1.3906715
0.7575649 0.3277521
0.000124 0.000071 -0.000033
0.000783 0.000452 -0.000209
0.003907 0.002266 -0.001049
0.016224 0.009479 -0.004394
0.054543 0.032271 -0.015015
0.143041 0.086164 -0.040235
0.273838 0.164809 -0.077026
0.353888 0.196521 -0.089441
0.261411 0.034293 0.003497
0.094992 -0.275890 0.179527
0.013680 -0.439114 0.277176
0.000718 -0.282448 0.109805
0.000107 -0.097038 -0.186768
-0.000103 -0.022703 -0.381820
0.000014 -0.000218 -0.361140
-0.000028 -0.000649 -0.205712
0.000001 0.000129 -0.058271
-0.000002 -0.000029 -0.004884
* f-type functions
13 2
2069.9633 705.21611 304.24182 146.85433 75.147156 39.898308 21.278249 11.287894
5.8317741 2.8460380 1.3075735 0.5512326 0.2025731
-0.000292 -0.000103
-0.002478 -0.000874
-0.013487 -0.004789
-0.051119 -0.018137
-0.139373 -0.049837
-0.270198 -0.093620
-0.362288 -0.113414
-0.300145 -0.037062
-0.121803 0.180805
-0.015869 0.379518
-0.000439 0.389840
-0.000156 0.256431
-0.000034 0.094971
******************************************************************************
/Es.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* EINSTEINIUM: Es *
* =============== *
* Reference state: *
* The atomic ground state, Es(4I) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 99
* s-type functions
35 7
328920050 308969460 481509460 987811310 244856230 718162640 241168030 86850899.
31059691. 10819383. 3737274.3 1312667.8 479496.33 184415.39 75248.511 32746.781
15119.492 7260.5529 3577.8939 1802.8852 922.83438 472.24439 243.03673 121.36865
70.362717 39.241977 21.307633 12.029259 6.4534654 3.3025290 1.3208083 0.7613710
0.3205352 0.0805334 0.0305867
0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000014 -0.000006 0.000003 0.000002 -0.000001 0.000000 0.000000
0.000038 -0.000017 0.000008 0.000004 -0.000002 0.000001 0.000000
0.000091 -0.000040 0.000020 0.000010 -0.000005 0.000002 0.000001
0.000193 -0.000084 0.000041 0.000022 -0.000011 0.000005 0.000001
0.000364 -0.000159 0.000078 0.000041 -0.000021 0.000009 0.000002
0.000646 -0.000281 0.000138 0.000073 -0.000037 0.000017 0.000004
0.001177 -0.000511 0.000251 0.000132 -0.000068 0.000030 0.000008
0.002257 -0.000979 0.000482 0.000254 -0.000130 0.000058 0.000015
0.004350 -0.001886 0.000929 0.000490 -0.000251 0.000111 0.000028
0.008221 -0.003570 0.001759 0.000927 -0.000476 0.000211 0.000053
0.014991 -0.006536 0.003222 0.001699 -0.000872 0.000386 0.000098
0.026237 -0.011526 0.005690 0.003001 -0.001540 0.000682 0.000173
0.044103 -0.019625 0.009711 0.005124 -0.002631 0.001166 0.000296
0.070777 -0.032141 0.015965 0.008433 -0.004330 0.001919 0.000487
0.107763 -0.050472 0.025205 0.013331 -0.006848 0.003035 0.000771
0.156794 -0.076773 0.038683 0.020511 -0.010543 0.004673 0.001187
0.215335 -0.112443 0.057304 0.030463 -0.015673 0.006948 0.001766
0.255763 -0.144061 0.074673 0.039904 -0.020555 0.009118 0.002313
0.226059 -0.124803 0.063377 0.033576 -0.017259 0.007644 0.001948
0.113755 0.039181 -0.042177 -0.026028 0.013953 -0.006236 -0.001599
0.019229 0.372972 -0.324296 -0.198784 0.106451 -0.047717 -0.012117
0.000364 0.511727 -0.550345 -0.358804 0.195879 -0.088102 -0.022476
-0.000075 0.203829 -0.077735 -0.030003 0.013579 -0.005969 -0.001394
0.000073 -0.007654 0.718019 0.834354 -0.541433 0.255071 0.065138
-0.000101 0.012317 0.535369 0.765175 -0.521945 0.249833 0.064608
0.000081 -0.007142 0.095492 -0.538583 0.533970 -0.278073 -0.073097
-0.000049 0.004078 -0.002790 -0.923871 1.362791 -0.816195 -0.215659
0.000026 -0.002021 0.002338 -0.186650 -0.223705 0.257489 0.071586
-0.000012 0.000872 -0.001108 -0.002252 -1.221729 1.190032 0.345472
0.000006 -0.000438 0.000462 -0.000994 -0.240971 0.131333 0.035038
-0.000004 0.000264 -0.000276 0.000437 0.053897 -1.038618 -0.402320
0.000001 -0.000066 0.000072 -0.000054 -0.010851 -0.429403 -0.341242
-0.000000 0.000016 -0.000017 0.000015 0.002319 -0.000125 0.559351
0.000000 -0.000006 0.000006 -0.000005 -0.000830 -0.001432 0.657221
* p-type functions
26 5
494030950 69362480. 13970464. 3447261.2 988270.04 318381.15 112357.89 42905.634
17547.522 7599.2703 3461.0281 1652.2594 823.15542 426.25021 227.28433 123.33594
68.749668 38.431622 21.118025 11.866500 6.4849922 3.5001169 1.8213640 0.8323061
0.3762491 0.1543733
0.000010 -0.000005 -0.000003 -0.000001 0.000000
0.000031 -0.000016 -0.000009 -0.000004 0.000002
0.000083 -0.000045 -0.000024 -0.000012 0.000005
0.000206 -0.000111 -0.000059 -0.000029 0.000011
0.000482 -0.000260 -0.000138 -0.000069 0.000027
0.001099 -0.000593 -0.000316 -0.000158 0.000061
0.002497 -0.001353 -0.000722 -0.000360 0.000139
0.005681 -0.003099 -0.001656 -0.000825 0.000318
0.013076 -0.007195 -0.003854 -0.001923 0.000741
0.030332 -0.016905 -0.009085 -0.004533 0.001745
0.068811 -0.039127 -0.021138 -0.010571 0.004078
0.143904 -0.084247 -0.045862 -0.022959 0.008842
0.253501 -0.154151 -0.084823 -0.042655 0.016489
0.329827 -0.202801 -0.111762 -0.056054 0.021551
0.262469 -0.095703 -0.037941 -0.017100 0.006591
0.096688 0.242294 0.213301 0.121259 -0.048516
0.009650 0.504393 0.458465 0.261581 -0.102989
0.000836 0.326078 0.163798 0.067379 -0.026130
-0.000513 0.065153 -0.502386 -0.440284 0.196365
0.000227 0.001500 -0.581578 -0.568422 0.248987
-0.000142 0.000452 -0.158673 0.256444 -0.170539
0.000086 -0.000330 -0.006470 0.730556 -0.492361
-0.000035 0.000065 -0.001278 0.313889 -0.106967
0.000014 -0.000030 0.000357 0.027476 0.525373
-0.000005 0.000012 -0.000120 -0.000131 0.557212
0.000001 -0.000003 0.000026 0.000089 0.134656
* d-type functions
18 3
39167.537 9783.3122 3387.7039 1395.5986 639.24636 315.36976 164.60002 89.547050
49.993186 28.175649 15.973479 9.1234653 5.3650054 3.5461826 2.4689132 1.3946180
0.7054594 0.2796585
0.000138 0.000079 -0.000037
0.000863 0.000500 -0.000233
0.004217 0.002457 -0.001145
0.017157 0.010069 -0.004701
0.057280 0.034070 -0.015964
0.149173 0.090269 -0.042458
0.280087 0.169164 -0.079591
0.352084 0.194018 -0.088540
0.254409 0.021865 0.011064
0.089953 -0.298506 0.194807
0.011217 -0.462863 0.294696
0.000756 -0.276685 0.052683
-0.000296 -0.062938 -0.303287
0.000228 -0.009881 -0.252718
-0.000165 -0.000504 -0.354072
0.000022 -0.000467 -0.216994
-0.000013 0.000061 -0.045734
0.000000 -0.000019 -0.002597
* f-type functions
13 2
2103.7721 706.69294 301.08295 145.67372 75.271662 40.177192 21.406081 11.314285
5.8332098 2.8670561 1.3297839 0.5669956 0.2103392
-0.000304 0.000110
-0.002687 0.000966
-0.014775 0.005355
-0.054036 0.019547
-0.143258 0.052297
-0.275243 0.096905
-0.366478 0.116114
-0.293748 0.027746
-0.111551 -0.198453
-0.013380 -0.382927
-0.000549 -0.378684
-0.000146 -0.245165
-0.000058 -0.090450
******************************************************************************
/Fm.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* FERMIUM: Fm *
* =========== *
* Reference state: *
* The atomic ground state, Fm(3H) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 100
* s-type functions
35 7
331238750 308415300 477870460 974689270 243243830 713696780 240600310 87250784.
31218713. 10859057. 3738734.5 1310900.1 479496.33 184307.36 75208.889 32742.543
15116.574 7258.3223 3579.9909 1801.8833 921.39357 472.27322 243.66645 121.25069
70.362717 39.112596 21.307633 12.042620 6.4451802 3.3204770 1.3208778 0.7661445
0.3540646 0.0805349 0.0305900
0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000
0.000015 -0.000007 0.000003 0.000002 -0.000001 0.000000 0.000000
0.000042 -0.000018 0.000009 0.000005 -0.000003 0.000001 0.000000
0.000099 -0.000044 0.000022 0.000011 -0.000006 0.000003 0.000001
0.000208 -0.000091 0.000045 0.000024 -0.000012 0.000005 0.000001
0.000393 -0.000172 0.000085 0.000045 -0.000023 0.000010 0.000003
0.000687 -0.000300 0.000148 0.000078 -0.000040 0.000018 0.000005
0.001247 -0.000544 0.000268 0.000142 -0.000073 0.000032 0.000008
0.002392 -0.001044 0.000515 0.000272 -0.000140 0.000062 0.000016
0.004602 -0.002008 0.000990 0.000523 -0.000269 0.000120 0.000030
0.008686 -0.003796 0.001872 0.000989 -0.000509 0.000226 0.000057
0.015725 -0.006898 0.003404 0.001798 -0.000927 0.000411 0.000103
0.027373 -0.012100 0.005980 0.003160 -0.001629 0.000723 0.000182
0.045878 -0.020545 0.010177 0.005381 -0.002774 0.001231 0.000310
0.073117 -0.033420 0.016620 0.008797 -0.004536 0.002013 0.000506
0.110702 -0.052199 0.026099 0.013831 -0.007136 0.003168 0.000797
0.160044 -0.078896 0.039808 0.021151 -0.010917 0.004845 0.001218
0.217565 -0.114333 0.058332 0.031070 -0.016056 0.007134 0.001797
0.255178 -0.144046 0.074713 0.040001 -0.020684 0.009177 0.002303
0.222094 -0.119861 0.060256 0.031871 -0.016455 0.007326 0.001854
0.107678 0.054179 -0.052911 -0.032339 0.017410 -0.007857 -0.002003
0.017347 0.385773 -0.339203 -0.208989 0.112413 -0.050340 -0.012636
0.000249 0.502596 -0.543178 -0.355707 0.195520 -0.088438 -0.022396
-0.000010 0.190654 -0.035027 0.007051 -0.009376 0.005536 0.001674
-0.000001 -0.010150 0.735822 0.871329 -0.569246 0.267055 0.067253
-0.000039 0.012317 0.507120 0.716929 -0.495108 0.241665 0.062489
0.000037 -0.007288 0.079797 -0.614890 0.627016 -0.337043 -0.088727
-0.000020 0.004176 -0.001138 -0.886016 1.339336 -0.800153 -0.207971
0.000011 -0.002079 0.001329 -0.161801 -0.344454 0.343794 0.092463
-0.000006 0.000910 -0.000706 -0.001048 -1.179502 1.177910 0.342108
0.000003 -0.000470 0.000277 -0.001110 -0.212421 -0.004708 -0.017718
-0.000002 0.000300 -0.000175 0.000542 0.051263 -0.921489 -0.342179
0.000000 -0.000079 0.000049 -0.000089 -0.010854 -0.444639 -0.343867
-0.000000 0.000015 -0.000009 0.000019 0.001786 -0.012533 0.565001
0.000000 -0.000006 0.000003 -0.000007 -0.000660 0.002871 0.638744
* p-type functions
26 5
490772260 68890516. 13876032. 3427260.2 982977.92 317157.58 112163.13 42913.817
17553.818 7600.6329 3461.3852 1651.7901 822.88824 426.28720 227.60085 123.23017
68.713254 38.458084 21.147372 11.904852 6.5032997 3.4980348 1.8099932 0.8331392
0.3757470 0.1531583
0.000010 -0.000006 -0.000003 -0.000002 0.000001
0.000033 -0.000017 -0.000009 -0.000005 0.000002
0.000088 -0.000048 -0.000025 -0.000013 0.000005
0.000219 -0.000118 -0.000063 -0.000031 0.000012
0.000510 -0.000275 -0.000147 -0.000073 0.000028
0.001159 -0.000627 -0.000335 -0.000168 0.000064
0.002620 -0.001424 -0.000762 -0.000381 0.000147
0.005943 -0.003249 -0.001741 -0.000872 0.000335
0.013657 -0.007533 -0.004046 -0.002028 0.000780
0.031551 -0.017632 -0.009503 -0.004764 0.001830
0.071283 -0.040647 -0.022024 -0.011068 0.004259
0.148081 -0.086971 -0.047488 -0.023884 0.009178
0.258184 -0.157420 -0.086887 -0.043912 0.016935
0.329980 -0.202493 -0.111707 -0.056236 0.021568
0.256453 -0.085375 -0.030759 -0.013353 0.005107
0.091571 0.260390 0.229414 0.131301 -0.052402
0.007832 0.505308 0.460989 0.263993 -0.103715
0.001126 0.310931 0.135028 0.048648 -0.018353
-0.000743 0.059044 -0.527183 -0.469456 0.209470
0.000383 0.000972 -0.564322 -0.549996 0.239477
-0.000230 0.000478 -0.143894 0.309527 -0.201538
0.000133 -0.000357 -0.005147 0.727444 -0.490772
-0.000057 0.000084 -0.001168 0.283668 -0.069343
0.000023 -0.000038 0.000335 0.022137 0.540128
-0.000009 0.000014 -0.000112 0.000315 0.541188
0.000002 -0.000004 0.000024 -0.000028 0.123432
* d-type functions
18 3
38263.672 9701.3351 3389.7795 1396.1871 638.80729 315.29081 164.50727 89.573353
50.105075 28.145921 15.965204 9.1001525 5.3442793 3.5379889 2.4822445 1.3940717
0.6923658 0.2425227
0.000150 0.000087 -0.000041
0.000912 0.000531 -0.000249
0.004416 0.002584 -0.001213
0.017997 0.010611 -0.004986
0.059719 0.035688 -0.016838
0.154089 0.093686 -0.044353
0.285995 0.173217 -0.082041
0.351161 0.192273 -0.087841
0.247639 0.008952 0.018731
0.085233 -0.314695 0.207025
0.009035 -0.463081 0.295345
0.001289 -0.262853 0.027096
-0.000978 -0.054460 -0.327377
0.000875 -0.009184 -0.245001
-0.000515 0.000063 -0.346660
0.000102 -0.000522 -0.203866
-0.000030 0.000061 -0.039763
0.000003 -0.000018 -0.001758
* f-type functions
13 2
2106.9211 706.64432 300.80396 145.54316 75.301026 40.200965 21.409036 11.324544
5.8348691 2.8692829 1.3303068 0.5675688 0.2118636
-0.000325 0.000120
-0.002877 0.001053
-0.015744 0.005813
-0.056950 0.020984
-0.149052 0.055424
-0.282518 0.100932
-0.368496 0.117490
-0.284570 0.017188
-0.102310 -0.216468
-0.011178 -0.389448
-0.000677 -0.369816
-0.000160 -0.231457
-0.000086 -0.082357
******************************************************************************
/Md.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* MENDELEVIUM: Md *
* =============== *
* Reference state: *
* The atomic ground state, Md(2F) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 101
* s-type functions
35 7
331972110 308549290 459445710 931008750 231409660 685870390 237284540 89612632.
32313443. 11045240. 3742511.5 1304739.3 476641.20 183302.98 74811.442 32628.115
15097.301 7255.6421 3584.3132 1809.2426 922.41675 472.97762 244.24373 121.10738
70.362870 39.040334 21.309149 12.041802 6.4452989 3.3239828 1.3208760 0.7662468
0.3540532 0.0805363 0.0314381
0.000004 -0.000002 0.000001 0.000000 -0.000000 -0.000000 0.000000
0.000017 -0.000008 0.000004 0.000002 -0.000001 -0.000000 0.000000
0.000047 -0.000021 0.000010 0.000005 -0.000003 -0.000001 0.000000
0.000111 -0.000049 0.000024 0.000013 -0.000007 -0.000003 0.000001
0.000232 -0.000102 0.000051 0.000027 -0.000014 -0.000006 0.000002
0.000427 -0.000188 0.000093 0.000049 -0.000025 -0.000011 0.000003
0.000714 -0.000314 0.000155 0.000082 -0.000043 -0.000019 0.000005
0.001270 -0.000558 0.000275 0.000146 -0.000075 -0.000034 0.000008
0.002514 -0.001104 0.000545 0.000288 -0.000149 -0.000066 0.000017
0.004910 -0.002156 0.001064 0.000563 -0.000291 -0.000129 0.000032
0.009234 -0.004060 0.002005 0.001061 -0.000549 -0.000244 0.000061
0.016579 -0.007319 0.003616 0.001914 -0.000990 -0.000440 0.000110
0.028676 -0.012756 0.006312 0.003341 -0.001729 -0.000768 0.000191
0.047790 -0.021541 0.010682 0.005659 -0.002929 -0.001302 0.000324
0.075726 -0.034846 0.017350 0.009201 -0.004764 -0.002117 0.000527
0.113542 -0.053907 0.026984 0.014327 -0.007423 -0.003299 0.000822
0.162968 -0.080887 0.040870 0.021758 -0.011275 -0.005011 0.001247
0.219635 -0.116121 0.059298 0.031643 -0.016422 -0.007303 0.001820
0.253449 -0.143311 0.074379 0.039891 -0.020704 -0.009203 0.002289
0.217413 -0.114231 0.056694 0.029912 -0.015505 -0.006898 0.001722
0.103433 0.067786 -0.062908 -0.038296 0.020703 0.009314 -0.002331
0.015062 0.398640 -0.354297 -0.219330 0.118494 0.053217 -0.013258
0.000679 0.492924 -0.534686 -0.351686 0.194562 0.088020 -0.021992
-0.000461 0.177567 0.009988 0.047501 -0.034722 -0.016935 0.004308
0.000418 -0.012097 0.747824 0.902010 -0.593492 -0.280127 0.070311
-0.000342 0.012183 0.479153 0.665169 -0.464319 -0.226388 0.057216
0.000251 -0.007298 0.066437 -0.687270 0.720897 0.388457 -0.099618
-0.000157 0.004190 0.000153 -0.844346 1.306205 0.791548 -0.206126
0.000081 -0.002084 0.000508 -0.138232 -0.469559 -0.455415 0.125204
-0.000036 0.000912 -0.000363 -0.000816 -1.129218 -1.132127 0.322070
0.000019 -0.000471 0.000108 -0.000878 -0.179479 0.094409 -0.036634
-0.000012 0.000301 -0.000066 0.000420 0.042374 0.896606 -0.350975
0.000003 -0.000080 0.000021 -0.000063 -0.008786 0.411266 -0.312093
-0.000001 0.000016 -0.000004 0.000014 0.001447 0.009000 0.570188
0.000000 -0.000006 0.000001 -0.000005 -0.000545 -0.001860 0.626961
* p-type functions
26 5
487485600 68680830. 13811438. 3416016.2 981883.99 316544.42 112123.77 42903.566
17559.440 7600.7778 3461.4931 1651.7102 822.57095 426.45901 227.71622 123.10140
68.712400 38.504653 21.160114 11.922490 6.5134234 3.4979269 1.8082522 0.8329803
0.3750651 0.1524587
0.000011 -0.000006 -0.000003 -0.000002 0.000001
0.000035 -0.000019 -0.000010 -0.000005 0.000002
0.000094 -0.000051 -0.000027 -0.000014 0.000005
0.000231 -0.000125 -0.000067 -0.000034 0.000013
0.000539 -0.000291 -0.000156 -0.000078 0.000030
0.001221 -0.000662 -0.000355 -0.000178 0.000068
0.002749 -0.001497 -0.000803 -0.000404 0.000155
0.006224 -0.003410 -0.001833 -0.000922 0.000353
0.014248 -0.007878 -0.004243 -0.002136 0.000819
0.032834 -0.018398 -0.009943 -0.005006 0.001918
0.073749 -0.042171 -0.022916 -0.011568 0.004439
0.152331 -0.089750 -0.049152 -0.024830 0.009516
0.262705 -0.160588 -0.088893 -0.045136 0.017359
0.329911 -0.201902 -0.111465 -0.056308 0.021531
0.250790 -0.074714 -0.023169 -0.009316 0.003519
0.085891 0.278451 0.245550 0.141410 -0.056285
0.006664 0.504239 0.461594 0.265221 -0.103893
0.001054 0.296822 0.106047 0.029263 -0.010343
-0.000703 0.053171 -0.552241 -0.499815 0.223126
0.000357 0.000667 -0.544832 -0.526442 0.226986
-0.000210 0.000390 -0.129315 0.362364 -0.231905
0.000121 -0.000315 -0.004088 0.716681 -0.484281
-0.000051 0.000071 -0.001063 0.257282 -0.033655
0.000021 -0.000032 0.000306 0.018755 0.552435
-0.000008 0.000012 -0.000103 0.000335 0.524160
0.000002 -0.000003 0.000022 -0.000041 0.113936
* d-type functions
18 3
38539.209 9643.1755 3322.8183 1364.5113 628.03495 312.70424 163.78220 88.714393
49.013840 27.359405 15.604610 9.0416825 5.4718791 3.7119397 2.4441302 1.3967653
0.7371924 0.3085968
0.000157 0.000092 -0.000043
0.000985 0.000575 -0.000271
0.004851 0.002852 -0.001347
0.019542 0.011573 -0.005471
0.063121 0.037923 -0.018013
0.158955 0.097054 -0.046216
0.292762 0.177900 -0.084812
0.356681 0.192210 -0.087490
0.239239 -0.015580 0.033676
0.073203 -0.345346 0.228121
0.007228 -0.449866 0.285649
0.000617 -0.235295 -0.006322
-0.000283 -0.049100 -0.299951
0.000126 -0.008954 -0.288149
-0.000095 -0.000591 -0.343131
0.000004 -0.000348 -0.178076
-0.000008 0.000029 -0.038196
-0.000000 -0.000017 -0.002805
* f-type functions
13 2
2109.1038 708.04495 300.16793 145.41138 75.355015 40.217323 21.415664 11.331146
5.8433329 2.8704904 1.3291926 0.5683530 0.2133035
-0.000345 0.000129
-0.003074 0.001145
-0.016813 0.006313
-0.059813 0.022436
-0.155004 0.058603
-0.289585 0.104930
-0.369993 0.118239
-0.275058 0.006180
-0.093476 -0.233697
-0.009596 -0.395349
-0.000722 -0.360311
-0.000223 -0.218124
-0.000101 -0.074866
******************************************************************************
/No.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* NOBELIUM: No *
* ============ *
* Reference state: *
* The atomic ground state, No(1S) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 102
* s-type functions
35 7
324898420 304197620 457970070 901758460 221754150 665488300 235112090 93565629.
34428209. 11470997. 3800047.0 1303436.8 470673.72 180448.47 74289.263 32768.456
15141.261 7241.4792 3585.9565 1812.2793 918.43375 471.84691 245.87404 121.00148
70.281008 38.977150 21.318029 12.028101 6.4154817 3.3461427 1.3207744 0.7664018
0.3607445 0.0806115 0.0311107
0.000005 -0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000
0.000019 -0.000008 0.000004 0.000002 -0.000001 -0.000000 0.000000
0.000052 -0.000023 0.000012 0.000006 -0.000003 -0.000001 0.000000
0.000126 -0.000056 0.000028 0.000015 -0.000008 -0.000003 0.000001
0.000256 -0.000114 0.000056 0.000030 -0.000016 -0.000007 0.000002
0.000461 -0.000205 0.000101 0.000054 -0.000028 -0.000012 0.000003
0.000742 -0.000328 0.000162 0.000086 -0.000045 -0.000020 0.000005
0.001250 -0.000553 0.000273 0.000145 -0.000075 -0.000034 0.000008
0.002605 -0.001151 0.000569 0.000301 -0.000157 -0.000070 0.000017
0.005212 -0.002303 0.001138 0.000603 -0.000313 -0.000139 0.000034
0.009806 -0.004339 0.002144 0.001137 -0.000590 -0.000263 0.000065
0.017639 -0.007836 0.003876 0.002055 -0.001067 -0.000475 0.000117
0.030404 -0.013613 0.006742 0.003576 -0.001858 -0.000826 0.000204
0.049942 -0.022664 0.011252 0.005971 -0.003103 -0.001380 0.000340
0.077340 -0.035829 0.017860 0.009488 -0.004931 -0.002193 0.000541
0.115400 -0.055153 0.027641 0.014704 -0.007648 -0.003403 0.000839
0.167264 -0.083541 0.042254 0.022534 -0.011720 -0.005214 0.001285
0.222227 -0.118237 0.060459 0.032326 -0.016850 -0.007502 0.001850
0.251167 -0.142030 0.073668 0.039558 -0.020587 -0.009159 0.002256
0.213541 -0.108786 0.053285 0.028049 -0.014626 -0.006514 0.001609
0.098405 0.085040 -0.076053 -0.046217 0.025155 0.011326 -0.002802
0.012678 0.407864 -0.366349 -0.227834 0.123446 0.055510 -0.013697
0.001017 0.479300 -0.521084 -0.344164 0.191937 0.086984 -0.021506
-0.000778 0.170714 0.050409 0.086826 -0.061041 -0.029315 0.007306
0.000704 -0.018006 0.761326 0.932465 -0.615439 -0.291120 0.072425
-0.000544 0.015042 0.445618 0.604437 -0.430434 -0.211279 0.052761
0.000392 -0.009365 0.058299 -0.751847 0.821170 0.447738 -0.113537
-0.000245 0.005506 -0.001063 -0.803201 1.249588 0.761893 -0.196941
0.000128 -0.002792 0.001074 -0.114611 -0.577052 -0.550887 0.150470
-0.000057 0.001241 -0.000649 -0.001144 -1.074121 -1.080990 0.304005
0.000029 -0.000636 0.000274 -0.000358 -0.159640 0.179280 -0.062024
-0.000019 0.000413 -0.000176 0.000096 0.040053 0.855370 -0.339798
0.000005 -0.000111 0.000051 0.000020 -0.008513 0.388330 -0.294820
-0.000001 0.000021 -0.000009 -0.000003 0.001339 0.008632 0.596337
0.000000 -0.000008 0.000004 0.000002 -0.000503 -0.001865 0.598662
* p-type functions
26 5
480367830 67913052. 13747703. 3375898.7 966697.86 314081.91 112045.26 42893.582
17545.411 7609.6362 3461.2270 1649.7869 823.07748 426.58298 227.12643 122.97752
68.659038 38.491088 21.202050 11.948102 6.5742798 3.4965427 1.7776097 0.8280354
0.3730274 0.1502282
0.000012 -0.000006 -0.000003 -0.000002 0.000001
0.000037 -0.000020 -0.000011 -0.000005 0.000002
0.000100 -0.000054 -0.000029 -0.000015 0.000006
0.000248 -0.000134 -0.000072 -0.000036 0.000014
0.000574 -0.000311 -0.000167 -0.000084 0.000032
0.001282 -0.000696 -0.000374 -0.000189 0.000072
0.002877 -0.001570 -0.000844 -0.000426 0.000163
0.006529 -0.003586 -0.001932 -0.000975 0.000372
0.014857 -0.008234 -0.004447 -0.002248 0.000859
0.034058 -0.019132 -0.010367 -0.005242 0.002002
0.076543 -0.043899 -0.023925 -0.012128 0.004639
0.156496 -0.092471 -0.050780 -0.025761 0.009841
0.266419 -0.163328 -0.090694 -0.046248 0.017726
0.331226 -0.201749 -0.111325 -0.056419 0.021504
0.244744 -0.063282 -0.015064 -0.004911 0.001774
0.079313 0.296516 0.262055 0.151698 -0.060138
0.006204 0.502925 0.460871 0.265719 -0.103818
0.000628 0.282046 0.076568 0.008653 -0.001641
-0.000431 0.047350 -0.575127 -0.527319 0.234947
0.000179 0.000673 -0.524206 -0.503415 0.215342
-0.000101 0.000206 -0.115948 0.409844 -0.259849
0.000060 -0.000225 -0.004579 0.713684 -0.479497
-0.000024 0.000036 -0.000494 0.229327 0.005633
0.000010 -0.000018 0.000111 0.013186 0.562328
-0.000004 0.000007 -0.000031 0.001009 0.506103
0.000001 -0.000002 0.000004 -0.000209 0.104065
* d-type functions
18 3
36197.145 9068.2083 3148.0221 1293.9016 591.47639 291.34083 151.77063 83.258294
47.915869 28.754443 17.661784 10.635773 6.1604910 3.7437625 2.4013063 1.3837302
0.6528237 0.1344514
0.000183 -0.000107 0.000051
0.001141 -0.000669 0.000317
0.005569 -0.003290 0.001562
0.022470 -0.013367 0.006359
0.073124 -0.044225 0.021127
0.181655 -0.111410 0.053404
0.313710 -0.190486 0.091114
0.337873 -0.171942 0.076906
0.202459 0.038848 -0.046355
0.067753 0.286368 -0.188654
0.010318 0.409971 -0.273345
0.001141 0.290044 -0.076505
-0.000358 0.084913 0.300114
0.000193 0.006072 0.381710
-0.000163 0.002158 0.301759
0.000029 -0.000179 0.172608
-0.000013 0.000086 0.029389
0.000000 -0.000003 0.000558
* f-type functions
13 2
2116.8731 709.22986 300.51677 143.77918 73.806840 39.667554 21.672925 11.902688
6.4125625 3.3025908 1.5892106 0.6863539 0.2531132
-0.000370 0.000140
-0.003255 0.001228
-0.017967 0.006819
-0.065487 0.024888
-0.166393 0.063542
-0.291099 0.106227
-0.352126 0.112552
-0.262013 0.008787
-0.099016 -0.204944
-0.013151 -0.367817
-0.000421 -0.370232
-0.000020 -0.247178
-0.000002 -0.092175
******************************************************************************
/Lr.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f.
Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao,
J. Chem. Phys., 115, 4463 (2001)
******************************************************************************
* *
* LAWRENCIUM: Lr *
* ============== *
* Reference state: *
* The atomic ground state, Lr(2D) *
* Relativistic effect: *
* The scalar relativistic third-order Douglas-Kroll(DK3) method *
* Primitive functions: *
* Optimized by the total energy minimization in DK3-SCF *
* Contraction: *
* Taken from the DK3-SCF orbital coefficients *
* *
******************************************************************************
a 103
* s-type functions
35 7
396744490 309984460 442199870 866420890 219053120 652910030 231719300 95239269.
35362672. 11834136. 3867554.8 1303302.5 464607.24 178507.68 74219.301 32794.928
15070.360 7219.9568 3605.1838 1813.6838 903.44198 468.13900 245.41320 115.80165
69.777657 39.119662 20.896731 12.138201 6.3765371 3.3353146 1.3405308 0.7228568
0.3624797 0.0851779 0.0316724
0.000005 -0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000
0.000021 -0.000010 0.000005 0.000003 -0.000001 -0.000001 0.000000
0.000060 -0.000027 0.000013 0.000007 -0.000004 -0.000002 0.000000
0.000138 -0.000062 0.000031 0.000016 -0.000008 -0.000004 0.000001
0.000276 -0.000123 0.000061 0.000032 -0.000017 -0.000008 0.000002
0.000510 -0.000228 0.000113 0.000060 -0.000031 -0.000014 0.000004
0.000776 -0.000346 0.000171 0.000091 -0.000047 -0.000021 0.000006
0.001295 -0.000577 0.000285 0.000151 -0.000079 -0.000036 0.000010
0.002706 -0.001203 0.000595 0.000316 -0.000165 -0.000074 0.000020
0.005442 -0.002420 0.001197 0.000635 -0.000331 -0.000149 0.000041
0.010396 -0.004629 0.002290 0.001216 -0.000634 -0.000286 0.000078
0.018798 -0.008404 0.004160 0.002210 -0.001153 -0.000519 0.000142
0.032175 -0.014501 0.007190 0.003820 -0.001993 -0.000898 0.000245
0.051668 -0.023603 0.011730 0.006235 -0.003254 -0.001467 0.000400
0.079184 -0.036932 0.018434 0.009813 -0.005122 -0.002308 0.000630
0.118941 -0.057214 0.028694 0.015286 -0.007983 -0.003599 0.000982
0.171699 -0.086385 0.043778 0.023406 -0.012230 -0.005512 0.001505
0.222019 -0.118717 0.060675 0.032457 -0.016978 -0.007661 0.002089
0.248420 -0.140679 0.073148 0.039438 -0.020636 -0.009299 0.002542
0.212619 -0.103280 0.049049 0.025431 -0.013227 -0.005975 0.001618
0.092644 0.106235 -0.091367 -0.054962 0.029857 0.013642 -0.003696
0.009418 0.416154 -0.381420 -0.239726 0.130932 0.059631 -0.016378
0.001612 0.469782 -0.503240 -0.330750 0.184787 0.085012 -0.023089
-0.001331 0.164411 0.114504 0.146454 -0.098225 -0.047919 0.012642
0.001260 -0.035424 0.747545 0.945528 -0.632890 -0.302900 0.084729
-0.000882 0.022061 0.417060 0.513451 -0.359490 -0.181301 0.048043
0.000622 -0.013687 0.051535 -0.801528 0.903304 0.510453 -0.139864
-0.000399 0.008379 -0.002939 -0.732930 1.156594 0.709471 -0.209850
0.000196 -0.004034 0.001440 -0.114395 -0.666841 -0.634824 0.201882
-0.000088 0.001806 -0.000768 0.006319 -1.019181 -1.069597 0.326235
0.000042 -0.000860 0.000308 -0.003526 -0.119557 0.364795 -0.112856
-0.000027 0.000552 -0.000193 0.002164 0.023166 0.821358 -0.456883
0.000009 -0.000180 0.000066 -0.000670 -0.005711 0.289993 -0.200138
-0.000002 0.000032 -0.000012 0.000122 0.000790 0.008437 0.781644
0.000001 -0.000012 0.000004 -0.000044 -0.000274 -0.001919 0.426725
* p-type functions
26 5
370823890 55960854. 12078576. 3116104.5 306639.62 920718.16 111343.65 43139.101
17688.129 7644.4766 3468.4548 1647.5737 817.37833 422.57661 225.98536 124.10979
70.043697 39.661712 21.342733 11.896995 6.4622849 3.4133231 1.7052642 0.8266004
0.3867483 0.1622180
0.000015 -0.000008 -0.000004 -0.000002 0.000001
0.000043 -0.000023 -0.000013 -0.000006 0.000003
0.000112 -0.000060 -0.000032 -0.000016 0.000006
0.000270 -0.000146 -0.000079 -0.000040 0.000016
0.001348 -0.000733 -0.000395 -0.000200 0.000078
0.000614 -0.000333 -0.000179 -0.000091 0.000036
0.002990 -0.001635 -0.000882 -0.000447 0.000175
0.006739 -0.003708 -0.002003 -0.001017 0.000397
0.015409 -0.008561 -0.004635 -0.002355 0.000920
0.035369 -0.019914 -0.010822 -0.005499 0.002147
0.079192 -0.045558 -0.024890 -0.012682 0.004959
0.162028 -0.095989 -0.052888 -0.026967 0.010536
0.274029 -0.168589 -0.093816 -0.048090 0.018839
0.330816 -0.199800 -0.110319 -0.056104 0.021873
0.233811 -0.049843 -0.005202 0.000395 -0.000332
0.073475 0.302046 0.265767 0.154932 -0.062758
0.006532 0.492378 0.457014 0.264807 -0.106037
0.000251 0.282162 0.066369 0.001966 0.001680
-0.000188 0.049531 -0.602629 -0.564714 0.257432
0.000029 -0.001869 -0.509109 -0.471690 0.204905
-0.000014 0.001289 -0.098227 0.483682 -0.315424
0.000016 -0.000769 -0.003214 0.693429 -0.475164
-0.000005 0.000309 -0.000353 0.187898 0.066357
0.000002 -0.000145 0.000082 0.006413 0.584369
-0.000001 0.000056 -0.000018 0.001711 0.464014
0.000000 -0.000014 0.000000 -0.000401 0.093594
* d-type functions
18 4
33883.219 8462.2061 2945.4143 1216.5807 560.42849 280.51156 149.61578 84.181768
48.470185 27.105659 15.063187 8.2071522 4.3572264 2.2265941 1.0648062 0.3973416
0.1372091 0.0433472
0.000214 0.000126 0.000060 -0.000012
0.001347 0.000794 0.000379 -0.000074
0.006529 0.003873 0.001855 -0.000359
0.025910 0.015500 0.007434 -0.001446
0.081288 0.049425 0.023826 -0.004616
0.189728 0.116966 0.056499 -0.011020
0.308065 0.186900 0.090169 -0.017396
0.324977 0.164975 0.073607 -0.014383
0.209983 -0.051313 -0.054422 0.012168
0.064905 -0.385739 -0.260005 0.052191
0.003630 -0.466356 -0.286440 0.059015
0.000950 -0.193072 0.155844 -0.048473
-0.000529 -0.021699 0.539037 -0.130116
0.000170 -0.001054 0.394568 -0.089819
-0.000087 0.000032 0.101181 0.131329
0.000022 -0.000043 0.005176 0.383832
-0.000008 0.000014 -0.000088 0.486205
0.000003 -0.000004 0.000050 0.303145
* f-type functions
13 2
2124.2808 709.41607 300.46753 143.66872 73.742902 39.627640 21.694527 11.940555
6.4417387 3.3092089 1.6026906 0.7166371 0.2813359
-0.000394 -0.000154
-0.003470 -0.001359
-0.019055 -0.007498
-0.068876 -0.027175
-0.173114 -0.068494
-0.297296 -0.112160
-0.351268 -0.114256
-0.253228 0.001413
-0.091622 0.225461
-0.011339 0.383029
-0.000307 0.359755
-0.000020 0.218115
0.000001 0.068412
|