/usr/share/psi/efpfrag/neopentane.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 | $NEOPENTANE
Neopentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 0.0000000000 0.0000000000 0.0000000000 12.0000000 6.0
A02C2 1.6654911020 1.6654911020 1.6654911020 12.0000000 6.0
A03H3 2.8756527273 2.8756527273 0.5162731398 1.0078250 1.0
A04H4 0.5162731398 2.8756527273 2.8756527273 1.0078250 1.0
A05H5 2.8756527273 0.5162731398 2.8756527273 1.0078250 1.0
A06C6 -1.6654911020 1.6654911020 -1.6654911020 12.0000000 6.0
A07H7 -2.8756527273 0.5162731398 -2.8756527273 1.0078250 1.0
A08H8 -2.8756527273 2.8756527273 -0.5162731398 1.0078250 1.0
A09H9 -0.5162731398 2.8756527273 -2.8756527273 1.0078250 1.0
A10C10 -1.6654911020 -1.6654911020 1.6654911020 12.0000000 6.0
A11H11 -2.8756527273 -2.8756527273 0.5162731398 1.0078250 1.0
A12H12 -2.8756527273 -0.5162731398 2.8756527273 1.0078250 1.0
A13H13 -0.5162731398 -2.8756527273 2.8756527273 1.0078250 1.0
A14C14 1.6654911020 -1.6654911020 -1.6654911020 12.0000000 6.0
A15H15 2.8756527273 -2.8756527273 -0.5162731398 1.0078250 1.0
A16H16 0.5162731398 -2.8756527273 -2.8756527273 1.0078250 1.0
A17H17 2.8756527273 -0.5162731398 -2.8756527273 1.0078250 1.0
BO21 0.8327455510 0.8327455510 0.8327455510 0.0000000 0.0
BO32 2.2705719147 2.2705719147 1.0908821209 0.0000000 0.0
BO42 1.0908821209 2.2705719147 2.2705719147 0.0000000 0.0
BO52 2.2705719147 1.0908821209 2.2705719147 0.0000000 0.0
BO61 -0.8327455510 0.8327455510 -0.8327455510 0.0000000 0.0
BO76 -2.2705719147 1.0908821209 -2.2705719147 0.0000000 0.0
BO86 -2.2705719147 2.2705719147 -1.0908821209 0.0000000 0.0
BO96 -1.0908821209 2.2705719147 -2.2705719147 0.0000000 0.0
BO101 -0.8327455510 -0.8327455510 0.8327455510 0.0000000 0.0
BO1110 -2.2705719147 -2.2705719147 1.0908821209 0.0000000 0.0
BO1210 -2.2705719147 -1.0908821209 2.2705719147 0.0000000 0.0
BO1310 -1.0908821209 -2.2705719147 2.2705719147 0.0000000 0.0
BO141 0.8327455510 -0.8327455510 -0.8327455510 0.0000000 0.0
BO1514 2.2705719147 -2.2705719147 -1.0908821209 0.0000000 0.0
BO1614 1.0908821209 -2.2705719147 -2.2705719147 0.0000000 0.0
BO1714 2.2705719147 -1.0908821209 -2.2705719147 0.0000000 0.0
STOP
MONOPOLES
A01C1 -5.7466569190 6.00000
A02C2 -6.0755441996 6.00000
A03H3 -0.7429955535 1.00000
A04H4 -0.7429955535 1.00000
A05H5 -0.7429955535 1.00000
A06C6 -6.0755441996 6.00000
A07H7 -0.7429955535 1.00000
A08H8 -0.7429955535 1.00000
A09H9 -0.7429955535 1.00000
A10C10 -6.0755441996 6.00000
A11H11 -0.7429955535 1.00000
A12H12 -0.7429955535 1.00000
A13H13 -0.7429955535 1.00000
A14C14 -6.0755441996 6.00000
A15H15 -0.7429955535 1.00000
A16H16 -0.7429955535 1.00000
A17H17 -0.7429955535 1.00000
BO21 0.2983447395 0.00000
BO32 -0.3523832166 0.00000
BO42 -0.3523832166 0.00000
BO52 -0.3523832166 0.00000
BO61 0.2983447395 0.00000
BO76 -0.3523832166 0.00000
BO86 -0.3523832166 0.00000
BO96 -0.3523832166 0.00000
BO101 0.2983447394 0.00000
BO1110 -0.3523832166 0.00000
BO1210 -0.3523832166 0.00000
BO1310 -0.3523832166 0.00000
BO141 0.2983447395 0.00000
BO1514 -0.3523832166 0.00000
BO1614 -0.3523832166 0.00000
BO1714 -0.3523832166 0.00000
STOP
DIPOLES
A01C1 0.0000000000 0.0000000000 0.0000000000
A02C2 0.1465353388 0.1465353389 0.1465353389
A03H3 -0.0008575743 -0.0008575743 -0.0147130173
A04H4 -0.0147130173 -0.0008575743 -0.0008575743
A05H5 -0.0008575743 -0.0147130173 -0.0008575743
A06C6 -0.1465353388 0.1465353389 -0.1465353388
A07H7 0.0008575743 -0.0147130173 0.0008575743
A08H8 0.0008575743 -0.0008575743 0.0147130173
A09H9 0.0147130173 -0.0008575743 0.0008575743
A10C10 -0.1465353388 -0.1465353388 0.1465353388
A11H11 0.0008575743 0.0008575743 -0.0147130173
A12H12 0.0008575743 0.0147130173 -0.0008575743
A13H13 0.0147130173 0.0008575743 -0.0008575743
A14C14 0.1465353389 -0.1465353389 -0.1465353389
A15H15 -0.0008575743 0.0008575743 0.0147130173
A16H16 -0.0147130173 0.0008575743 0.0008575743
A17H17 -0.0008575743 0.0147130173 0.0008575743
BO21 0.0637980526 0.0637980526 0.0637980526
BO32 -0.1414818693 -0.1414818693 0.1903957460
BO42 0.1903957460 -0.1414818693 -0.1414818693
BO52 -0.1414818693 0.1903957460 -0.1414818693
BO61 -0.0637980526 0.0637980526 -0.0637980526
BO76 0.1414818693 0.1903957460 0.1414818693
BO86 0.1414818693 -0.1414818693 -0.1903957460
BO96 -0.1903957460 -0.1414818693 0.1414818693
BO101 -0.0637980526 -0.0637980526 0.0637980526
BO1110 0.1414818693 0.1414818693 0.1903957460
BO1210 0.1414818693 -0.1903957460 -0.1414818693
BO1310 -0.1903957460 0.1414818693 -0.1414818693
BO141 0.0637980526 -0.0637980526 -0.0637980526
BO1514 -0.1414818693 0.1414818693 -0.1903957460
BO1614 0.1903957460 0.1414818693 0.1414818693
BO1714 -0.1414818693 -0.1903957460 0.1414818693
STOP
QUADRUPOLES
A01C1 -4.1653257602 -4.1653257602 -4.1653257602 0.0000000000 >
0.0000000000 0.0000000000
A02C2 -4.9283554450 -4.9283554450 -4.9283554450 0.0311226377 >
0.0311226377 0.0311226377
A03H3 -0.4030395950 -0.4030395950 -0.4188333185 0.0182026445 >
-0.0058253635 -0.0058253635
A04H4 -0.4188333185 -0.4030395950 -0.4030395950 -0.0058253635 >
-0.0058253635 0.0182026445
A05H5 -0.4030395950 -0.4188333185 -0.4030395950 -0.0058253635 >
0.0182026445 -0.0058253635
A06C6 -4.9283554450 -4.9283554450 -4.9283554450 -0.0311226377 >
0.0311226377 -0.0311226377
A07H7 -0.4030395950 -0.4188333185 -0.4030395950 0.0058253635 >
0.0182026445 0.0058253635
A08H8 -0.4030395950 -0.4030395950 -0.4188333185 -0.0182026445 >
-0.0058253635 0.0058253635
A09H9 -0.4188333185 -0.4030395950 -0.4030395950 0.0058253635 >
-0.0058253635 -0.0182026445
A10C10 -4.9283554449 -4.9283554449 -4.9283554449 0.0311226377 >
-0.0311226377 -0.0311226377
A11H11 -0.4030395950 -0.4030395950 -0.4188333185 0.0182026445 >
0.0058253635 0.0058253635
A12H12 -0.4030395950 -0.4188333185 -0.4030395950 -0.0058253635 >
-0.0182026445 0.0058253635
A13H13 -0.4188333185 -0.4030395950 -0.4030395950 -0.0058253635 >
0.0058253635 -0.0182026445
A14C14 -4.9283554452 -4.9283554452 -4.9283554452 -0.0311226377 >
-0.0311226377 0.0311226377
A15H15 -0.4030395950 -0.4030395950 -0.4188333185 -0.0182026445 >
0.0058253635 -0.0058253635
A16H16 -0.4188333185 -0.4030395950 -0.4030395950 0.0058253635 >
0.0058253635 0.0182026445
A17H17 -0.4030395950 -0.4188333185 -0.4030395950 0.0058253635 >
-0.0182026445 -0.0058253635
BO21 1.5048047710 1.5048047709 1.5048047709 -0.0905157584 >
-0.0905157584 -0.0905157584
BO32 -0.3277165545 -0.3277165545 -0.3373703138 -0.0094210968 >
-0.0025248013 -0.0025248013
BO42 -0.3373703139 -0.3277165546 -0.3277165546 -0.0025248013 >
-0.0025248013 -0.0094210968
BO52 -0.3277165545 -0.3373703138 -0.3277165545 -0.0025248013 >
-0.0094210968 -0.0025248013
BO61 1.5048047710 1.5048047710 1.5048047710 0.0905157583 >
-0.0905157583 0.0905157584
BO76 -0.3277165545 -0.3373703139 -0.3277165545 0.0025248013 >
-0.0094210968 0.0025248013
BO86 -0.3277165546 -0.3277165546 -0.3373703139 0.0094210968 >
-0.0025248013 0.0025248013
BO96 -0.3373703138 -0.3277165545 -0.3277165545 0.0025248013 >
-0.0025248013 0.0094210968
BO101 1.5048047708 1.5048047708 1.5048047708 -0.0905157583 >
0.0905157583 0.0905157584
BO1110 -0.3277165546 -0.3277165546 -0.3373703139 -0.0094210968 >
0.0025248013 0.0025248013
BO1210 -0.3277165546 -0.3373703139 -0.3277165546 -0.0025248013 >
0.0094210968 0.0025248013
BO1310 -0.3373703138 -0.3277165545 -0.3277165545 -0.0025248013 >
0.0025248013 0.0094210968
BO141 1.5048047712 1.5048047711 1.5048047711 0.0905157584 >
0.0905157584 -0.0905157584
BO1514 -0.3277165545 -0.3277165545 -0.3373703138 0.0094210968 >
0.0025248013 -0.0025248013
BO1614 -0.3373703139 -0.3277165546 -0.3277165546 0.0025248013 >
0.0025248013 -0.0094210968
BO1714 -0.3277165545 -0.3373703138 -0.3277165545 0.0025248013 >
0.0094210968 -0.0025248013
STOP
OCTUPOLES
A01C1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 -0.1250149322
A02C2 1.3883167449 1.3883167450 1.3883167452 0.4506638662 >
0.4506638663 0.4506638662 0.4506638663 0.4506638662 >
0.4506638663 0.1396444162
A03H3 -0.1705141518 -0.1705141518 0.0363557650 -0.0656990323 >
0.0134178300 -0.0656990323 0.0134178300 -0.0524220493 >
-0.0524220493 0.0004681569
A04H4 0.0363557650 -0.1705141518 -0.1705141518 -0.0524220493 >
-0.0524220493 0.0134178300 -0.0656990324 0.0134178300 >
-0.0656990324 0.0004681569
A05H5 -0.1705141518 0.0363557650 -0.1705141518 0.0134178300 >
-0.0656990323 -0.0524220493 -0.0524220493 -0.0656990323 >
0.0134178300 0.0004681569
A06C6 -1.3883167449 1.3883167450 -1.3883167448 0.4506638662 >
-0.4506638662 -0.4506638662 -0.4506638662 -0.4506638662 >
0.4506638662 0.1396444162
A07H7 0.1705141518 0.0363557650 0.1705141518 0.0134178300 >
0.0656990324 0.0524220493 0.0524220493 0.0656990324 >
0.0134178300 0.0004681569
A08H8 0.1705141518 -0.1705141518 -0.0363557650 -0.0656990324 >
-0.0134178300 0.0656990324 -0.0134178300 0.0524220493 >
-0.0524220493 0.0004681569
A09H9 -0.0363557650 -0.1705141518 0.1705141518 -0.0524220493 >
0.0524220493 -0.0134178300 0.0656990323 -0.0134178300 >
-0.0656990323 0.0004681569
A10C10 -1.3883167448 -1.3883167447 1.3883167448 -0.4506638661 >
0.4506638662 -0.4506638662 0.4506638662 -0.4506638662 >
-0.4506638661 0.1396444162
A11H11 0.1705141518 0.1705141518 0.0363557650 0.0656990323 >
0.0134178300 0.0656990324 0.0134178300 0.0524220493 >
0.0524220493 0.0004681569
A12H12 0.1705141518 -0.0363557650 -0.1705141518 -0.0134178300 >
-0.0656990324 0.0524220493 -0.0524220493 0.0656990324 >
-0.0134178300 0.0004681569
A13H13 -0.0363557650 0.1705141518 -0.1705141518 0.0524220493 >
-0.0524220493 -0.0134178300 -0.0656990323 -0.0134178300 >
0.0656990323 0.0004681569
A14C14 1.3883167453 -1.3883167454 -1.3883167455 -0.4506638664 >
-0.4506638664 0.4506638663 -0.4506638664 0.4506638663 >
-0.4506638664 0.1396444162
A15H15 -0.1705141517 0.1705141518 -0.0363557650 0.0656990323 >
-0.0134178300 -0.0656990323 -0.0134178300 -0.0524220493 >
0.0524220493 0.0004681569
A16H16 0.0363557650 0.1705141518 0.1705141518 0.0524220493 >
0.0524220493 0.0134178300 0.0656990324 0.0134178300 >
0.0656990323 0.0004681569
A17H17 -0.1705141518 -0.0363557650 0.1705141518 -0.0134178300 >
0.0656990323 -0.0524220493 0.0524220493 -0.0656990323 >
-0.0134178300 0.0004681569
BO21 0.4488420808 0.4488420810 0.4488420807 0.0739591462 >
0.0739591461 0.0739591461 0.0739591461 0.0739591461 >
0.0739591462 0.0148628411
BO32 -0.5050268376 -0.5050268376 0.8114639584 -0.1695091244 >
0.2733425441 -0.1695091244 0.2733425441 -0.1684252737 >
-0.1684252737 -0.0051582759
BO42 0.8114639584 -0.5050268376 -0.5050268376 -0.1684252737 >
-0.1684252737 0.2733425442 -0.1695091244 0.2733425442 >
-0.1695091244 -0.0051582759
BO52 -0.5050268376 0.8114639583 -0.5050268376 0.2733425441 >
-0.1695091244 -0.1684252737 -0.1684252737 -0.1695091244 >
0.2733425441 -0.0051582759
BO61 -0.4488420808 0.4488420806 -0.4488420808 0.0739591461 >
-0.0739591461 -0.0739591461 -0.0739591461 -0.0739591462 >
0.0739591461 0.0148628411
BO76 0.5050268376 0.8114639584 0.5050268376 0.2733425441 >
0.1695091244 0.1684252737 0.1684252737 0.1695091244 >
0.2733425441 -0.0051582759
BO86 0.5050268376 -0.5050268376 -0.8114639585 -0.1695091244 >
-0.2733425442 0.1695091244 -0.2733425442 0.1684252737 >
-0.1684252737 -0.0051582759
BO96 -0.8114639584 -0.5050268376 0.5050268376 -0.1684252737 >
0.1684252737 -0.2733425441 0.1695091244 -0.2733425441 >
-0.1695091244 -0.0051582759
BO101 -0.4488420806 -0.4488420806 0.4488420808 -0.0739591461 >
0.0739591461 -0.0739591461 0.0739591461 -0.0739591461 >
-0.0739591461 0.0148628411
BO1110 0.5050268376 0.5050268376 0.8114639584 0.1695091244 >
0.2733425441 0.1695091244 0.2733425441 0.1684252737 >
0.1684252737 -0.0051582759
BO1210 0.5050268376 -0.8114639585 -0.5050268376 -0.2733425442 >
-0.1695091244 0.1684252737 -0.1684252737 0.1695091244 >
-0.2733425442 -0.0051582759
BO1310 -0.8114639584 0.5050268376 -0.5050268376 0.1684252737 >
-0.1684252737 -0.2733425441 -0.1695091244 -0.2733425441 >
0.1695091244 -0.0051582759
BO141 0.4488420809 -0.4488420809 -0.4488420809 -0.0739591462 >
-0.0739591462 0.0739591462 -0.0739591462 0.0739591462 >
-0.0739591462 0.0148628411
BO1514 -0.5050268376 0.5050268376 -0.8114639584 0.1695091244 >
-0.2733425441 -0.1695091244 -0.2733425441 -0.1684252737 >
0.1684252737 -0.0051582759
BO1614 0.8114639584 0.5050268376 0.5050268376 0.1684252737 >
0.1684252737 0.2733425441 0.1695091244 0.2733425441 >
0.1695091244 -0.0051582759
BO1714 -0.5050268376 -0.8114639584 0.5050268376 -0.2733425441 >
0.1695091244 -0.1684252737 0.1684252737 -0.1695091244 >
-0.2733425441 -0.0051582759
STOP
POLARIZABLE POINTS
CT1 2.4919122376 2.4919122354 0.8730809428
3.9543772824 3.9540861916 3.2988587074 1.7154390060 >
-0.9207183925 -0.9206654408 1.7151998938 -0.6985992605 >
-0.6985470263
CT2 -2.4919122362 0.8730809427 -2.4919122379
3.9542547346 3.2987982693 3.9544268337 0.9205255997 >
1.7153970742 0.6988034657 0.6987649216 1.7154729817 >
0.9206143751
CT3 -2.4919122355 -2.4919122362 0.8730809374
3.9543555181 3.9546235753 3.2990138038 1.7154145998 >
0.9205531398 0.9205790509 1.7156983256 0.6987797737 >
0.6988131175
CT4 0.8435753246 -0.8435753289 -0.8435753318
3.9405723678 3.9414294495 3.9409227112 -1.7839163656 >
-1.7837428154 1.7844364053 -1.7845152732 -1.7842270568 >
1.7839815924
CT5 0.8435753292 0.8435753263 0.8435753255
3.9408456921 3.9408186201 3.9407311543 1.7838562827 >
1.7839454051 1.7838877671 1.7837857320 1.7836997412 >
1.7837365576
CT6 0.8730809426 2.4919122375 2.4919122363
3.2989847410 3.9541016939 3.9543543140 -0.6986545932 >
-0.6985974011 1.7152562182 -0.9207239016 -0.9208585023 >
1.7155092331
CT7 0.8730809432 -2.4919122366 -2.4919122367
3.2989984532 3.9544708421 3.9542562649 0.6987434114 >
0.6988094652 1.7155997206 0.9204213075 0.9204262530 >
1.7153377119
CT8 -0.8730809428 -2.4919122366 2.4919122381
3.2990223238 3.9546433498 3.9540105712 -0.6986650826 >
0.6985242222 -1.7157760735 -0.9206723497 0.9204720287 >
-1.7152027781
CT9 -2.4919122366 2.4919122352 -0.8730809427
3.9542733475 3.9539240749 3.2988998280 -1.7155050660 >
-0.9207146327 0.9205726031 -1.7150947359 -0.6985534809 >
0.6984208971
CT10 2.4919122353 0.8730809436 2.4919122366
3.9543881912 3.2987129776 3.9544135124 -0.9208191196 >
1.7154895852 -0.6986461353 -0.6986945328 1.7154751452 >
-0.9207359507
CT11 2.4919122360 -2.4919122365 -0.8730809425
3.9540998826 3.9544718402 3.2990208784 -1.7153523516 >
0.9206056274 -0.9205050478 -1.7156644129 0.6985457112 >
-0.6986995248
CT12 -0.8730809426 2.4919122378 -2.4919122349
3.2989530807 3.9539219374 3.9544356352 0.6985892367 >
-0.6986790948 -1.7150607678 0.9204816273 -0.9208072924 >
-1.7156206174
CT13 -2.4919122375 -0.8730809434 2.4919122347
3.9543591359 3.2988132641 3.9540016941 -0.9207680434 >
-1.7155356075 0.6981128610 -0.6981396753 -1.7152692709 >
0.9205235233
CT14 -0.8435753266 -0.8435753262 0.8435753343
3.9408892902 3.9415105266 3.9407594804 1.7839398117 >
-1.7841154018 -1.7845848306 1.7844915387 -1.7841506726 >
-1.7840415080
CT15 -0.8435753277 0.8435753273 -0.8435753228
3.9407760170 3.9407235865 3.9409440855 -1.7840755482 >
1.7838923776 -1.7837932381 -1.7838640062 1.7838673797 >
-1.7841359890
CT16 2.4919122370 -0.8730809412 -2.4919122363
3.9540888402 3.2988653213 3.9542489072 0.9205085648 >
-1.7152428297 -0.6982800366 0.6982356192 -1.7154660756 >
-0.9206632020
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.002792I A.U.
3.9543494529 3.9543494425 3.2977952703 1.7150983148 >
-0.9202327845 -0.9202327666 1.7150983133 -0.6969786267 >
-0.6969786143
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.9543494244 3.2977952527 3.9543494235 0.9202327683 >
1.7150982963 0.6969786205 0.6969786077 1.7150982974 >
0.9202327744
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.9543494012 3.9543494031 3.2977952618 1.7150982627 >
0.9202327777 0.9202327820 1.7150982651 0.6969786250 >
0.6969786296
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.9427877223 3.9427877129 3.9427877346 -1.7855445564 >
-1.7855445981 1.7855445877 -1.7855445469 -1.7855445828 >
1.7855445793
CT 5 0.8435753292 0.8435753263 0.8435753255
3.9427877469 3.9427877348 3.9427877253 1.7855446027 >
1.7855445949 1.7855445660 1.7855445915 1.7855445720 >
1.7855445531
CT 6 0.8730809426 2.4919122375 2.4919122363
3.2977952526 3.9543494372 3.9543494323 -0.6969786203 >
-0.6969786145 1.7150983072 -0.9202327781 -0.9202327691 >
1.7150983074
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.2977952561 3.9543494422 3.9543494432 0.6969786225 >
0.6969786198 1.7150983135 0.9202327780 0.9202327715 >
1.7150983111
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.2977952474 3.9543494344 3.9543494388 -0.6969786090 >
0.6969786173 -1.7150983096 -0.9202327688 0.9202327742 >
-1.7150983118
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.9543494490 3.9543494459 3.2977952727 -1.7150983086 >
-0.9202327850 0.9202327746 -1.7150983107 -0.6969786290 >
0.6969786192
CT 10 2.4919122353 0.8730809436 2.4919122366
3.9543494530 3.2977952701 3.9543494515 -0.9202327776 >
1.7150983163 -0.6969786255 -0.6969786186 1.7150983186 >
-0.9202327821
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.9543494278 3.9543494295 3.2977952696 -1.7150982953 >
0.9202327798 -0.9202327765 -1.7150982930 0.6969786259 >
-0.6969786270
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.2977952608 3.9543494487 3.9543494337 0.6969786284 >
-0.6969786113 -1.7150983073 0.9202327827 -0.9202327673 >
-1.7150983089
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.9543494546 3.2977952672 3.9543494404 -0.9202327883 >
-1.7150983127 0.6969786153 -0.6969786274 -1.7150983152 >
0.9202327703
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.9427877626 3.9427877545 3.9427877222 1.7855446172 >
-1.7855445881 -1.7855445733 1.7855445988 -1.7855445644 >
-1.7855445721
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.9427877754 3.9427877674 3.9427877465 -1.7855446361 >
1.7855445883 -1.7855445691 -1.7855446185 1.7855445669 >
-1.7855445663
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.9543494304 3.2977952588 3.9543494227 0.9202327795 >
-1.7150982960 -0.6969786197 0.6969786268 -1.7150982930 >
-0.9202327698
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.015107I A.U.
3.9527150999 3.9527150720 3.2966444716 1.7140139145 >
-0.9196644857 -0.9196644669 1.7140139159 -0.6965624804 >
-0.6965624584
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.9527151061 3.2966443973 3.9527150065 0.9196644592 >
1.7140139080 0.6965624957 0.6965624821 1.7140139110 >
0.9196644492
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.9527150556 3.9527150407 3.2966444636 1.7140138684 >
0.9196644726 0.9196644657 1.7140138770 0.6965624779 >
0.6965624924
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.9407750360 3.9407751179 3.9407751708 -1.7844382292 >
-1.7844381483 1.7844379207 -1.7844380189 -1.7844378856 >
1.7844378623
CT 5 0.8435753292 0.8435753263 0.8435753255
3.9407752618 3.9407752419 3.9407751253 1.7844382443 >
1.7844383303 1.7844380021 1.7844380937 1.7844378837 >
1.7844377973
CT 6 0.8730809426 2.4919122375 2.4919122363
3.2966443670 3.9527150697 3.9527150180 -0.6965625597 >
-0.6965625800 1.7140139004 -0.9196645153 -0.9196644700 >
1.7140139381
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.2966443414 3.9527150817 3.9527150144 0.6965625886 >
0.6965625550 1.7140139171 0.9196644729 0.9196644596 >
1.7140139163
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.2966443279 3.9527150720 3.9527150085 -0.6965625340 >
0.6965625704 -1.7140138728 -0.9196644823 0.9196644409 >
-1.7140138900
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.9527151027 3.9527150946 3.2966444905 -1.7140138916 >
-0.9196644743 0.9196644542 -1.7140138977 -0.6965624898 >
0.6965624953
CT 10 2.4919122353 0.8730809436 2.4919122366
3.9527150877 3.2966443999 3.9527150298 -0.9196644828 >
1.7140138778 -0.6965624753 -0.6965624707 1.7140139233 >
-0.9196644828
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.9527150868 3.9527150670 3.2966444385 -1.7140138822 >
0.9196644686 -0.9196644779 -1.7140138656 0.6965624703 >
-0.6965624552
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.2966443812 3.9527150933 3.9527150203 0.6965626078 >
-0.6965625591 -1.7140138796 0.9196644558 -0.9196644553 >
-1.7140139146
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.9527150890 3.2966444188 3.9527150301 -0.9196644964 >
-1.7140138809 0.6965625040 -0.6965624711 -1.7140139227 >
0.9196644497
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.9407752965 3.9407751116 3.9407750793 1.7844382893 >
-1.7844383213 -1.7844380218 1.7844379580 -1.7844377698 >
-1.7844378480
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.9407750914 3.9407750440 3.9407750653 -1.7844382978 >
1.7844381536 -1.7844379271 -1.7844379770 1.7844377689 >
-1.7844377924
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.9527151094 3.2966443755 3.9527150058 0.9196644722 >
-1.7140139135 -0.6965624541 0.6965625113 -1.7140138886 >
-0.9196644741
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.039002I A.U.
3.9431659300 3.9431657839 3.2899179213 1.7076839952 >
-0.9163485445 -0.9163484894 1.7076840055 -0.6941347301 >
-0.6941346570
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.9431661376 3.2899174984 3.9431654547 0.9163484492 >
1.7076840567 0.6941348664 0.6941348408 1.7076840741 >
0.9163483277
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.9431659305 3.9431658180 3.2899179060 1.7076839853 >
0.9163484896 0.9163484129 1.7076840388 0.6941347240 >
0.6941347899
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.9290273252 3.9290279231 3.9290281533 -1.7779824474 >
-1.7779816489 1.7779801365 -1.7779810368 -1.7779799029 >
1.7779797564
CT 5 0.8435753292 0.8435753263 0.8435753255
3.9290287286 3.9290286464 3.9290278884 1.7779822769 >
1.7779829114 1.7779808251 1.7779812860 1.7779799438 >
1.7779794551
CT 6 0.8730809426 2.4919122375 2.4919122363
3.2899172660 3.9431658010 3.9431654809 -0.6941352792 >
-0.6941354526 1.7076839432 -0.9163487647 -0.9163484985 >
1.7076841979
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.2899170752 3.9431658469 3.9431653774 0.6941354713 >
0.6941352566 1.7076840134 0.9163484659 0.9163483924 >
1.7076840077
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.2899170307 3.9431658490 3.9431653774 -0.6941351672 >
0.6941353661 -1.7076837450 -0.9163485988 0.9163482789 >
-1.7076838522
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.9431659705 3.9431659318 3.2899180252 -1.7076838730 >
-0.9163484578 0.9163483783 -1.7076839095 -0.6941347817 >
0.6941348716
CT 10 2.4919122353 0.8730809436 2.4919122366
3.9431658455 3.2899174185 3.9431654499 -0.9163485662 >
1.7076837349 -0.6941346965 -0.6941347129 1.7076840369 >
-0.9163485141
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.9431659792 3.9431658210 3.2899177163 -1.7076838808 >
0.9163484492 -0.9163485032 -1.7076837762 0.6941346816 >
-0.6941345778
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.2899173216 3.9431659062 3.9431654881 0.6941355617 >
-0.6941353296 -1.7076837976 0.9163483311 -0.9163484198 >
-1.7076840372
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.9431658478 3.2899175606 3.9431655140 -0.9163485943 >
-1.7076837808 0.6941349483 -0.6941346469 -1.7076840507 >
0.9163483556
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.9290288807 3.9290276346 3.9290275754 1.7779825068 >
-1.7779828991 -1.7779808868 1.7779803104 -1.7779791968 >
-1.7779796924
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.9290274027 3.9290270845 3.9290273562 -1.7779824594 >
1.7779817494 -1.7779802508 -1.7779803189 1.7779791877 >
-1.7779793576
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.9431661177 3.2899173206 3.9431654377 0.9163484736 >
-1.7076840895 -0.6941345918 0.6941349476 -1.7076839313 >
-0.9163485134
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.077996I A.U.
3.9099732207 3.9099726643 3.2665001328 1.6857608028 >
-0.9048817045 -0.9048815387 1.6857608429 -0.6857442401 >
-0.6857439894
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.9099741293 3.2664984902 3.9099714198 0.9048813723 >
1.6857610995 0.6857447987 0.6857447313 1.6857611730 >
0.9048808677
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.9099733716 3.9099729304 3.2665000917 1.6857609126 >
0.9048815114 0.9048811928 1.6857611304 0.6857442170 >
0.6857444624
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.8883508026 3.8883531921 3.8883540556 -1.7556512330 >
-1.7556479419 1.7556419772 -1.7556456749 -1.7556410342 >
1.7556404544
CT 5 0.8435753292 0.8435753263 0.8435753255
3.8883563042 3.8883560177 3.8883530406 1.7556504343 >
1.7556529779 1.7556447954 1.7556465257 1.7556412450 >
1.7556393445
CT 6 0.8730809426 2.4919122375 2.4919122363
3.2664975688 3.9099727493 3.9099714946 -0.6857464363 >
-0.6857471429 1.6857606189 -0.9048825974 -0.9048815535 >
1.6857616312
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.2664967989 3.9099729202 3.9099710479 0.6857471923 >
0.6857463465 1.6857608810 0.9048814044 0.9048811254 >
1.6857608571
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.2664966507 3.9099729554 3.9099710761 -0.6857460291 >
0.6857467965 -1.6857598236 -0.9048819710 0.9048806832 >
-1.6857602561
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.9099733946 3.9099732558 3.2665005317 -1.6857603277 >
-0.9048813612 0.9048810779 -1.6857604802 -0.6857444406 >
0.6857448280
CT 10 2.4919122353 0.8730809436 2.4919122366
3.9099728832 3.2664981239 3.9099713126 -0.9048818147 >
1.6857597621 -0.6857441107 -0.6857441987 1.6857609590 >
-0.9048815845
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.9099734969 3.9099728474 3.2664993283 -1.6857604028 >
0.9048813459 -0.9048815623 -1.6857599877 0.6857440624 >
-0.6857436470
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.2664977609 3.9099731482 3.9099715170 0.6857475381 >
-0.6857466646 -1.6857600464 0.9048808603 -0.9048812547 >
-1.6857609867
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.9099728862 3.2664986932 3.9099716140 -0.9048818959 >
-1.6857599500 0.6857451409 -0.6857439039 -1.6857610340 >
0.9048809897
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.8883568548 3.8883519313 3.8883517725 1.7556512960 >
-1.7556529370 -1.7556449990 1.7556426192 -1.7556382659 >
-1.7556402222
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.8883509440 3.8883496865 3.8883508431 -1.7556510376 >
1.7556483703 -1.7556424670 -1.7556425966 1.7556382387 >
-1.7556389189
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.9099740400 3.2664977721 3.9099713423 0.9048814368 >
-1.6857612336 -0.6857437177 0.6857451107 -1.6857606039 >
-0.9048816132
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.138651I A.U.
3.8184893601 3.8184876473 3.2016591271 1.6259730114 >
-0.8737414002 -0.8737409766 1.6259731186 -0.6629991383 >
-0.6629983881
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.8184922164 3.2016541408 3.8184839455 0.8737403739 >
1.6259739601 0.6630009528 0.6630007672 1.6259742352 >
0.8737388534
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.8184899139 3.8184885943 3.2016590450 1.6259734322 >
0.8737408450 0.8737398256 1.6259741388 0.6629990695 >
0.6629998296
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.7774880829 3.7774953828 3.7774981624 -1.6949599650 >
-1.6949498063 1.6949315880 -1.6949430624 -1.6949286628 >
1.6949267874
CT 5 0.8435753292 0.8435753263 0.8435753255
3.7775048282 3.7775041532 3.7774950923 1.6949574107 >
1.6949652554 1.6949404277 1.6949455389 1.6949293319 >
1.6949234669
CT 6 0.8730809426 2.4919122375 2.4919122363
3.2016512967 3.8184879229 3.8184841171 -0.6630059477 >
-0.6630081224 1.6259724544 -0.8737441499 -0.8737409577 >
1.6259755955
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.2016489293 3.8184885002 3.8184827388 0.6630082670 >
0.6630056814 1.6259732974 0.8737404663 0.8737396541 >
1.6259732141
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.2016485172 3.8184885639 3.8184828455 -0.6630047345 >
0.6630070700 -1.6259699868 -0.8737422658 0.8737383025 >
-1.6259713631
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.8184899320 3.8184895252 3.2016603549 -1.6259715436 >
-0.8737403591 0.8737394839 -1.6259720457 -0.6629997445 >
0.6630009624
CT 10 2.4919122353 0.8730809436 2.4919122366
3.8184883105 3.2016529802 3.8184834941 -0.8737417857 >
1.6259698009 -0.6629988476 -0.6629991169 1.6259734773 >
-0.8737410622
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.8184902760 3.8184882348 3.2016566825 -1.6259717789 >
0.8737403377 -0.8737410204 -1.6259705119 0.6629986115 >
-0.6629973372
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.2016518420 3.8184892119 3.8184841837 0.6630093050 >
-0.6630066579 -1.6259707571 0.8737387904 -0.8737400539 >
-1.6259735990
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.8184883291 3.2016547201 3.8184845036 -0.8737420171 >
-1.6259703755 0.6630020366 -0.6629982013 -1.6259737753 >
0.8737392103
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.7775065059 3.7774915226 3.7774910293 1.6949600256 >
-1.6949651416 -1.6949409947 1.6949334771 -1.6949200896 >
-1.6949261195
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.7774883476 3.7774844584 3.7774881834 -1.6949591663 >
1.6949511213 -1.6949331121 -1.6949333944 1.6949200321 >
-1.6949221871
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.8184919496 3.2016519451 3.8184836397 0.8737405552 >
-1.6259743653 -0.6629976697 0.6630019144 -1.6259724421 >
-0.8737411576
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.233223I A.U.
3.5993851967 3.5993805587 3.0445151424 1.4865292030 >
-0.8017508118 -0.8017501286 1.4865293285 -0.6106744243 >
-0.6106724277
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.5993927840 3.0445022269 3.5993714046 0.8017478934 >
1.4865317256 0.6106797241 0.6106792398 1.4865327561 >
0.8017442023
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.5993866279 3.5993834746 3.0445151227 1.4865302359 >
0.8017495192 0.8017466633 1.4865323871 0.6106742354 >
0.6106763363
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.5190399375 3.5190588354 3.5190671472 -1.5544438966 >
-1.5544173909 1.5543702367 -1.5544006385 -1.5543622768 >
1.5543567269
CT 5 0.8435753292 0.8435753263 0.8435753255
3.5190832246 3.5190825194 3.5190592849 1.5544370899 >
1.5544577943 1.5543941711 1.5544066262 1.5543640469 >
1.5543482766
CT 6 0.8730809426 2.4919122375 2.4919122363
3.0444947314 3.5993813037 3.5993715929 -0.6106926932 >
-0.6106983543 1.4865276413 -0.8017580572 -0.8017496670 >
1.4865361472
CT 7 0.8730809432 -2.4919122366 -2.4919122367
3.0444885568 3.5993833123 3.5993680865 0.6106987713 >
0.6106920388 1.4865302755 0.8017482783 0.8017463737 >
1.4865299508
CT 8 -0.8730809428 -2.4919122366 2.4919122381
3.0444876413 3.5993830623 3.5993684097 -0.6106896159 >
0.6106956916 -1.4865211182 -0.8017532262 0.8017428443 >
-1.4865250060
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.5993868910 3.5993858810 3.0445184244 -1.4865252325 >
-0.8017481685 0.8017457316 -1.4865267004 -0.6106759732 >
0.6106792395
CT 10 2.4919122353 0.8730809436 2.4919122366
3.5993823527 3.0444991118 3.5993697707 -0.8017520409 >
1.4865207044 -0.6106742953 -0.6106748924 1.4865303690 >
-0.8017501405
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.5993877351 3.5993822028 3.0445088604 -1.4865257219 >
0.8017482113 -0.8017501407 -1.4865224626 0.6106731128 >
-0.6106697808
CT 12 -0.8730809426 2.4919122378 -2.4919122349
3.0444959793 3.5993852005 3.5993717719 0.6107014111 >
-0.6106945063 -1.4865235749 0.8017438834 -0.8017473369 >
-1.4865308046
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.5993824785 3.0445036125 3.5993728225 -0.8017526589 >
-1.4865221544 0.6106826204 -0.6106724698 -1.4865315387 >
0.8017449765
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.5190877133 3.5190492291 3.5190475687 1.5544439113 >
-1.5544574930 -1.5543955543 1.5543747866 -1.5543391653 >
-1.5543551981
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.5190401757 3.5190297238 3.5190404080 -1.5544414675 >
1.5544207237 -1.5543741063 -1.5543746541 1.5543391875 >
-1.5543452424
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.5993921971 3.0444965848 3.5993701983 0.8017483922 >
-1.4865327423 -0.6106712159 0.6106822165 -1.4865277471 >
-0.8017503176
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.385897I A.U.
3.1411721956 3.1411609045 2.7068860036 1.2116690609 >
-0.6615782157 -0.6615784858 1.2116684983 -0.5099400920 >
-0.5099353493
CT 2 -2.4919122362 0.8730809427 -2.4919122379
3.1411897087 2.7068571375 3.1411426231 0.6615703780 >
1.2116748738 0.5099545997 0.5099534011 1.2116786109 >
0.6615634631
CT 3 -2.4919122355 -2.4919122362 0.8730809374
3.1411749784 3.1411693709 2.7068867325 1.2116706920 >
0.6615760427 0.6615684691 1.2116769824 0.5099395915 >
0.5099448943
CT 4 0.8435753246 -0.8435753289 -0.8435753318
3.0071012729 3.0071429004 3.0071669012 -1.2803348030 >
-1.2802754780 1.2801710724 -1.2802413674 -1.2801517743 >
1.2801361586
CT 5 0.8435753292 0.8435753263 0.8435753255
3.0071969631 3.0072000676 3.0071498672 1.2803192009 >
1.2803668234 1.2802288494 1.2802528153 1.2801558228 >
1.2801180003
CT 6 0.8730809426 2.4919122375 2.4919122363
2.7068399576 3.1411626209 3.1411419041 -0.5099835509 >
-0.5099961190 1.2116648533 -0.6615946784 -0.6615756286 >
1.2116855284
CT 7 0.8730809432 -2.4919122366 -2.4919122367
2.7068262754 3.1411696305 3.1411345189 0.5099972167 >
0.5099821755 1.2116729507 0.6615719083 0.6615687623 >
1.2116716853
CT 8 -0.8730809428 -2.4919122366 2.4919122381
2.7068248359 3.1411669514 3.1411354330 -0.5099769772 >
0.5099905063 -1.2116498338 -0.6615841711 0.6615608600 >
-1.2116600182
CT 9 -2.4919122366 2.4919122352 -0.8730809427
3.1411769113 3.1411749360 2.7068937011 -1.2116593864 >
-0.6615725781 0.6615661691 -1.2116634491 -0.5099434201 >
0.5099511209
CT 10 2.4919122353 0.8730809436 2.4919122366
3.1411651960 2.7068498660 3.1411369711 -0.6615819704 >
1.2116493409 -0.5099427786 -0.5099435368 1.2116714400 >
-0.6615777753
CT 11 2.4919122360 -2.4919122365 -0.8730809425
3.1411784272 3.1411650519 2.7068723836 -1.2116598038 >
0.6615731266 -0.6615781148 -1.2116526774 0.5099373993 >
-0.5099298858
CT 12 -0.8730809426 2.4919122378 -2.4919122349
2.7068420799 3.1411740611 3.1411423266 0.5100028999 >
-0.5099873641 -1.2116575468 0.6615619702 -0.6615705138 >
-1.2116728932
CT 13 -2.4919122375 -0.8730809434 2.4919122347
3.1411658326 2.7068597734 3.1411457921 -0.6615835008 >
-1.2116522977 0.5099613953 -0.5099380159 -1.2116759143 >
0.6615644171
CT 14 -0.8435753266 -0.8435753262 0.8435753343
3.0072075922 3.0071238467 3.0071182911 1.2803345378 >
-1.2803660364 -1.2802316393 1.2801795978 -1.2800962772 >
-1.2801337771
CT 15 -0.8435753277 0.8435753273 -0.8435753228
3.0071000513 3.0070749538 3.0071036510 -1.2803282688 >
1.2802824580 -1.2801792055 -1.2801798074 1.2800972201 >
-1.2801128429
CT 16 2.4919122370 -0.8730809412 -2.4919122363
3.1411889588 2.7068449144 3.1411380082 0.6615717076 >
-1.2116769578 -0.5099357712 0.5099600799 -1.2116657707 >
-0.6615777391
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 0.649114I A.U.
2.3499901392 2.3499671839 2.0929497364 0.7898347345 >
-0.4471637877 -0.4471693062 0.7898304200 -0.3578601965 >
-0.3578511208
CT 2 -2.4919122362 0.8730809427 -2.4919122379
2.3500227138 2.0928973121 2.3499416203 0.4471455709 >
0.7898457768 0.3578940533 0.3578912258 0.7898563414 >
0.4471378448
CT 3 -2.4919122355 -2.4919122362 0.8730809374
2.3499933342 2.3499885649 2.0929527130 0.7898350420 >
0.4471622810 0.4471439114 0.7898507621 0.3578590286 >
0.3578702375
CT 4 0.8435753246 -0.8435753289 -0.8435753318
2.1940121736 2.1940833722 2.1941434308 -0.8603686988 >
-0.8602632914 0.8600807523 -0.8602124661 -0.8600422269 >
0.8600045913
CT 5 0.8435753292 0.8435753263 0.8435753255
2.1941793561 2.1941976591 2.1941150705 0.8603404519 >
0.8604290735 0.8601961594 0.8602265736 0.8600498832 >
0.8599746558
CT 6 0.8730809426 2.4919122375 2.4919122363
2.0928655376 2.3499701123 2.3499370433 -0.3579459311 >
-0.3579674827 0.7898242834 -0.4471933298 -0.4471593024 >
0.7898664433
CT 7 0.8730809432 -2.4919122366 -2.4919122367
2.0928423025 2.3499908013 2.3499253897 0.3579695780 >
0.3579432430 0.7898459062 0.4471500649 0.4471486200 >
0.7898416651
CT 8 -0.8730809428 -2.4919122366 2.4919122381
2.0928412741 2.3499790720 2.3499276632 -0.3579351575 >
0.3579583976 -0.7897965715 -0.4471756778 0.4471349991 >
-0.7898193364
CT 9 -2.4919122366 2.4919122352 -0.8730809427
2.3500012372 2.3499989665 2.0929640300 -0.7898149647 >
-0.4471545589 0.4471394284 -0.7898245823 -0.3578657349 >
0.3578805953
CT 10 2.4919122353 0.8730809436 2.4919122366
2.3499751456 2.0928838590 2.3499255022 -0.4471736416 >
0.7897973887 -0.3578743834 -0.3578737064 0.7898380509 >
-0.4471669150
CT 11 2.4919122360 -2.4919122365 -0.8730809425
2.3500026562 2.3499759624 2.0929271103 -0.7898134662 >
0.4471569421 -0.4471676095 -0.7898012201 0.3578560577 >
-0.3578427005
CT 12 -0.8730809426 2.4919122378 -2.4919122349
2.0928675471 2.3499993858 2.3499377332 0.3579791491 >
-0.3579517065 -0.7898175380 0.4471322699 -0.4471507414 >
-0.7898420220
CT 13 -2.4919122375 -0.8730809434 2.4919122347
2.3499772794 2.0929009093 2.3499476176 -0.4471768725 >
-0.7898014590 0.3579069590 -0.3578636574 -0.7898517240 >
0.4471369771
CT 14 -0.8435753266 -0.8435753262 0.8435753343
2.1941995845 2.1940573873 2.1940426416 0.8603674623 >
-0.8604269465 -0.8602005858 0.8600907421 -0.8599324902 >
-0.8600041000
CT 15 -0.8435753277 0.8435753273 -0.8435753228
2.1940050051 2.1939542457 2.1940215183 -0.8603542666 >
0.8602744292 -0.8600937226 -0.8600926894 0.8599374251 >
-0.8599714285
CT 16 2.4919122370 -0.8730809412 -2.4919122363
2.3500231950 2.0928769517 2.3499276137 0.4471486149 >
-0.7898487356 -0.3578615270 0.3579030228 -0.7898284136 >
-0.4471652192
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 1.153904I A.U.
1.3339255349 1.3338945461 1.2420015903 0.3508512433 >
-0.2166579648 -0.2166706578 0.3508399212 -0.1895227746 >
-0.1895125092
CT 2 -2.4919122362 0.8730809427 -2.4919122379
1.3339647873 1.2419361443 1.3338754751 0.2166300650 >
0.3508656463 0.1895743750 0.1895689475 0.3508824432 >
0.2166293446
CT 3 -2.4919122355 -2.4919122362 0.8730809374
1.3339256502 1.3339297312 1.2420054989 0.3508467630 >
0.2166600059 0.2166287024 0.3508720062 0.1895213131 >
0.1895365922
CT 4 0.8435753246 -0.8435753289 -0.8435753318
1.2332382366 1.2333145627 1.2334101650 -0.4089224043 >
-0.4088005212 0.4085940862 -0.4087556357 -0.4085421892 >
0.4084845825
CT 5 0.8435753292 0.8435753263 0.8435753255
1.2334274932 1.2334636706 1.2333814902 0.4088896769 >
0.4089979348 0.4087447476 0.4087617825 0.4085524795 >
0.4084539265
CT 6 0.8730809426 2.4919122375 2.4919122363
1.2418975142 1.3338972205 1.3338659283 -0.1896360210 >
-0.1896584994 0.3508333608 -0.2166919134 -0.2166536547 >
0.3508906541
CT 7 0.8730809432 -2.4919122366 -2.4919122367
1.2418731017 1.3339343082 1.3338549485 0.1896603684 >
0.1896311827 0.3508699954 0.2166376384 0.2166433798 >
0.3508608417
CT 8 -0.8730809428 -2.4919122366 2.4919122381
1.2418736478 1.3339096999 1.3338585095 -0.1896247944 >
0.1896490947 -0.3508007526 -0.2166733027 0.2166295483 >
-0.3508337159
CT 9 -2.4919122366 2.4919122352 -0.8730809427
1.3339422314 1.3339418748 1.2420178378 -0.3508244992 >
-0.2166485459 0.2166238223 -0.3508394143 -0.1895291470 >
0.1895481404
CT 10 2.4919122353 0.8730809436 2.4919122366
1.3339030648 1.2419210582 1.3338480181 -0.2166744309 >
0.3508045349 -0.1895543762 -0.1895499887 0.3508534486 >
-0.2166691249
CT 11 2.4919122360 -2.4919122365 -0.8730809425
1.3339416441 1.3339067479 1.2419777703 -0.3508190724 >
0.2166533024 -0.2166676260 -0.3508058957 0.1895187693 >
-0.1895041576
CT 12 -0.8730809426 2.4919122378 -2.4919122349
1.2418975090 1.3339452955 1.3338661457 0.1896711111 >
-0.1896403893 -0.3508363668 0.2166172905 -0.2166454111 >
-0.3508601270
CT 13 -2.4919122375 -0.8730809434 2.4919122347
1.3339068081 1.2419399174 1.3338837523 -0.2166790507 >
-0.3508067019 0.1895899567 -0.1895380284 -0.3508773593 >
0.2166240435
CT 14 -0.8435753266 -0.8435753262 0.8435753343
1.2334518939 1.2332956367 1.2332745042 0.4089195357 >
-0.4089933465 -0.4087501440 0.4085972315 -0.4084012274 >
-0.4084909923
CT 15 -0.8435753277 0.8435753273 -0.8435753228
1.2332229678 1.2331533213 1.2332592825 -0.4089022329 >
0.4088122703 -0.4086075272 -0.4086019607 0.4084132646 >
-0.4084612456
CT 16 2.4919122370 -0.8730809412 -2.4919122363
1.3339683279 1.2419148551 1.3338511330 0.2166344695 >
-0.3508676250 -0.1895389722 0.1895821314 -0.3508425089 >
-0.2166638044
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 2.307592I A.U.
0.4866355983 0.4866155241 0.4722252636 0.0892469428 >
-0.0643092726 -0.0643186709 0.0892368495 -0.0631953268 >
-0.0631910475
CT 2 -2.4919122362 0.8730809427 -2.4919122379
0.4866579179 0.4721841492 0.4866102362 0.0642899481 >
0.0892563342 0.0632310993 0.0632261071 0.0892668948 >
0.0642945628
CT 3 -2.4919122355 -2.4919122362 0.8730809374
0.4866331390 0.4866411188 0.4722260257 0.0892413385 >
0.0643124592 0.0642883536 0.0892593675 0.0631950782 >
0.0632043071
CT 4 0.8435753246 -0.8435753289 -0.8435753318
0.4587648443 0.4588039042 0.4588694416 -0.1159528296 >
-0.1158840582 0.1157716301 -0.1158663338 -0.1157376033 >
0.1156994407
CT 5 0.8435753292 0.8435753263 0.8435753255
0.4588680320 0.4588936302 0.4588567447 0.1159340518 >
0.1159981170 0.1158630201 0.1158638367 0.1157445104 >
0.1156837936
CT 6 0.8730809426 2.4919122375 2.4919122363
0.4721612592 0.4866165918 0.4866033443 -0.0632667733 >
-0.0632772018 0.0892333572 -0.0643279546 -0.0643077379 >
0.0892701325
CT 7 0.8730809432 -2.4919122366 -2.4919122367
0.4721491380 0.4866443800 0.4865986664 0.0632776926 >
0.0632623074 0.0892602339 0.0642953852 0.0643027947 >
0.0892518842
CT 8 -0.8730809428 -2.4919122366 2.4919122381
0.4721498147 0.4866247997 0.4866009559 -0.0632609293 >
0.0632724684 -0.0892155300 -0.0643184875 0.0642968591 >
-0.0892367022
CT 9 -2.4919122366 2.4919122352 -0.8730809427
0.4866467770 0.4866475860 0.4722336128 -0.0892302618 >
-0.0643047990 0.0642863143 -0.0892405279 -0.0631995202 >
0.0632113114
CT 10 2.4919122353 0.8730809436 2.4919122366
0.4866195232 0.4721768732 0.4865907502 -0.0643212134 >
0.0892188862 -0.0632216447 -0.0632169818 0.0892473718 >
-0.0643202010
CT 11 2.4919122360 -2.4919122365 -0.8730809425
0.4866448945 0.4866234799 0.4722126753 -0.0892249740 >
0.0643083000 -0.0643165852 -0.0892187510 0.0631934394 >
-0.0631864300
CT 12 -0.8730809426 2.4919122378 -2.4919122349
0.4721602330 0.4866509539 0.4866028332 0.0632839231 >
-0.0632673458 -0.0892411858 0.0642843410 -0.0643044095 >
-0.0892522463
CT 13 -2.4919122375 -0.8730809434 2.4919122347
0.4866220505 0.4721870411 0.4866159079 -0.0643244679 >
-0.0892184312 0.0632396398 -0.0632101725 -0.0892641865 >
0.0642891311
CT 14 -0.8435753266 -0.8435753262 0.8435753343
0.4588817818 0.4587975009 0.4587863932 0.1159499240 >
-0.1159937116 -0.1158668926 0.1157682835 -0.1156535334 >
-0.1157072521
CT 15 -0.8435753277 0.8435753273 -0.8435753228
0.4587530678 0.4587081925 0.4587841216 -0.1159398992 >
0.1158908088 -0.1157790824 -0.1157728292 0.1156647745 >
-0.1156951179
CT 16 2.4919122370 -0.8730809412 -2.4919122363
0.4866615220 0.4721735091 0.4865929385 0.0642927181 >
-0.0892565607 -0.0632128118 0.0632329924 -0.0892410956 >
-0.0643147051
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W= 5.957643I A.U.
0.0877191357 0.0877143891 0.0870775816 0.0113187806 >
-0.0095092626 -0.0095114710 0.0113161245 -0.0100471211 >
-0.0100466205
CT 2 -2.4919122362 0.8730809427 -2.4919122379
0.0877236934 0.0870683377 0.0877141502 0.0095048976 >
0.0113209636 0.0100554426 0.0100541230 0.0113229764 >
0.0095064189
CT 3 -2.4919122355 -2.4919122362 0.8730809374
0.0877181949 0.0877206042 0.0870773325 0.0113171396 >
0.0095101903 0.0095042928 0.0113213621 0.0100473123 >
0.0100491166
CT 4 0.8435753246 -0.8435753289 -0.8435753318
0.0853129607 0.0853206968 0.0853354815 -0.0163645454 >
-0.0163500701 0.0163272871 -0.0163475626 -0.0163198802 >
0.0163114966
CT 5 0.8435753292 0.8435753263 0.8435753255
0.0853337626 0.0853397004 0.0853334400 0.0163602447 >
0.0163744399 0.0163470332 0.0163461552 0.0163213254 >
0.0163078067
CT 6 0.8730809426 2.4919122375 2.4919122363
0.0870633513 0.0877146218 0.0877126645 -0.0100629274 >
-0.0100647171 0.0113154141 -0.0095131216 -0.0095091349 >
0.0113237616
CT 7 0.8730809432 -2.4919122366 -2.4919122367
0.0870610925 0.0877213468 0.0877117849 0.0100647691 >
0.0100617698 0.0113218577 0.0095060272 0.0095081100 >
0.0113195927
CT 8 -0.8730809428 -2.4919122366 2.4919122381
0.0870611089 0.0877165631 0.0877122802 -0.0100618101 >
0.0100638340 -0.0113118661 -0.0095111893 0.0095071841 >
-0.0113164734
CT 9 -2.4919122366 2.4919122352 -0.8730809427
0.0877216481 0.0877219076 0.0870792226 -0.0113151980 >
-0.0095085439 0.0095040593 -0.0113173513 -0.0100481363 >
0.0100507577
CT 10 2.4919122353 0.8730809436 2.4919122366
0.0877152162 0.0870670443 0.0877096651 -0.0095121391 >
0.0113126181 -0.0100536894 -0.0100524405 0.0113186921 >
-0.0095122220
CT 11 2.4919122360 -2.4919122365 -0.8730809425
0.0877209628 0.0877162853 0.0870749513 -0.0113137034 >
0.0095093131 -0.0095109165 -0.0113126467 0.0100468395 >
-0.0100455733
CT 12 -0.8730809426 2.4919122378 -2.4919122349
0.0870630366 0.0877227338 0.0877124191 0.0100660767 >
-0.0100627658 -0.0113177681 0.0095038430 -0.0095085283 >
-0.0113198917
CT 13 -2.4919122375 -0.8730809434 2.4919122347
0.0877157046 0.0870691386 0.0877154211 -0.0095129488 >
-0.0113123427 0.0100570552 -0.0100510796 -0.0113225299 >
0.0095049887
CT 14 -0.8435753266 -0.8435753262 0.8435753343
0.0853365258 0.0853196398 0.0853177834 0.0163636197 >
-0.0163732782 -0.0163478497 0.0163256971 -0.0163018458 >
-0.0163135863
CT 15 -0.8435753277 0.8435753273 -0.8435753228
0.0853101862 0.0853004958 0.0853185034 -0.0163614311 >
0.0163514969 -0.0163289393 -0.0163271839 0.0163049441 >
-0.0163113411
CT 16 2.4919122370 -0.8730809412 -2.4919122363
0.0877246512 0.0870663594 0.0877100979 0.0095054132 >
-0.0113209130 -0.0100518575 0.0100553555 -0.0113174285 >
-0.0095105931
CT 1 2.4919122376 2.4919122354 0.8730809428 -- FOR W=32.239080I A.U.
0.0031602543 0.0031600616 0.0031545152 0.0003567691 >
-0.0003152081 -0.0003152880 0.0003566548 -0.0003396413 >
-0.0003396280
CT 2 -2.4919122362 0.8730809427 -2.4919122379
0.0031604102 0.0031541694 0.0031600769 0.0003150433 >
0.0003568508 0.0003399569 0.0003399050 0.0003569179 >
0.0003151016
CT 3 -2.4919122355 -2.4919122362 0.8730809374
0.0031602043 0.0031603116 0.0031544993 0.0003566977 >
0.0003152419 0.0003150145 0.0003568623 0.0003396526 >
0.0003397128
CT 4 0.8435753246 -0.8435753289 -0.8435753318
0.0031281222 0.0031283925 0.0031289784 -0.0005355018 >
-0.0005349825 0.0005341595 -0.0005348942 -0.0005338981 >
0.0005335848
CT 5 0.8435753292 0.8435753263 0.8435753255
0.0031288666 0.0031291064 0.0031288816 0.0005353395 >
0.0005358774 0.0005348942 0.0005348422 0.0005339338 >
0.0005334226
CT 6 0.8730809426 2.4919122375 2.4919122363
0.0031539840 0.0031600720 0.0031600294 -0.0003402230 >
-0.0003402837 0.0003566336 -0.0003153412 -0.0003152052 >
0.0003569564
CT 7 0.8730809432 -2.4919122366 -2.4919122367
0.0031539050 0.0031603397 0.0031599864 0.0003402886 >
0.0003401811 0.0003568828 0.0003150779 0.0003151630 >
0.0003567894
CT 8 -0.8730809428 -2.4919122366 2.4919122381
0.0031539000 0.0031601556 0.0031600105 -0.0003401897 >
0.0003402555 -0.0003565118 -0.0003152704 0.0003151318 >
-0.0003566816
CT 9 -2.4919122366 2.4919122352 -0.8730809427
0.0031603465 0.0031603528 0.0031545750 -0.0003566399 >
-0.0003151824 0.0003150104 -0.0003567085 -0.0003396783 >
0.0003397762
CT 10 2.4919122353 0.8730809436 2.4919122366
0.0031600982 0.0031541232 0.0031599081 -0.0003153150 >
0.0003565363 -0.0003398942 -0.0003398431 0.0003567589 >
-0.0003153218
CT 11 2.4919122360 -2.4919122365 -0.8730809425
0.0031603149 0.0031601390 0.0031544134 -0.0003565727 >
0.0003152097 -0.0003152643 -0.0003565359 0.0003396352 >
-0.0003395903
CT 12 -0.8730809426 2.4919122378 -2.4919122349
0.0031539692 0.0031603847 0.0031600150 0.0003403341 >
-0.0003402179 -0.0003567244 0.0003149998 -0.0003151781 >
-0.0003568084
CT 13 -2.4919122375 -0.8730809434 2.4919122347
0.0031601094 0.0031542014 0.0031601240 -0.0003153474 >
-0.0003565254 0.0003400075 -0.0003397931 -0.0003569068 >
0.0003150485
CT 14 -0.8435753266 -0.8435753262 0.8435753343
0.0031289687 0.0031283578 0.0031283063 0.0005354715 >
-0.0005358450 -0.0005348993 0.0005340640 -0.0005332269 >
-0.0005336595
CT 15 -0.8435753277 0.8435753273 -0.8435753228
0.0031280110 0.0031276690 0.0031283641 -0.0005353738 >
0.0005350263 -0.0005342247 -0.0005341405 0.0005333547 >
-0.0005335826
CT 16 2.4919122370 -0.8730809412 -2.4919122363
0.0031604548 0.0031541010 0.0031599210 0.0003150601 >
-0.0003568474 -0.0003398248 0.0003399420 -0.0003567134 >
-0.0003152540
STOP
PROJECTION BASIS SET
A01C1 0.0000000000 0.0000000000 0.0000000000 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02C2 1.6654911020 1.6654911020 1.6654911020 4.0
S 6
17 4563.2400000000 0.77820176
18 682.0240000000 1.44869481
19 154.9730000000 2.38308933
20 44.4553000000 3.20008901
21 13.0290000000 3.01300444
22 1.8277300000 0.24759863
L 3
23 20.9642000000 0.80062852 2.57359222
24 4.8033100000 2.12741989 2.40824822
25 1.4593300000 -0.00286791 1.86528133
L 1
26 0.4834560000 0.41321665 0.57462733
L 1
27 0.1455850000 0.16797613 0.12818461
L 1
28 0.0438000000 0.06823633 0.02856161
D 1
29 2.5040000000 8.20388425
D 1
30 0.6260000000 0.72512777
D 1
31 0.1565000000 0.06409285
F 1
32 0.8000000000 0.89105994
A03H3 2.8756527273 2.8756527273 0.5162731398 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
A04H4 0.5162731398 2.8756527273 2.8756527273 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
A05H5 2.8756527273 0.5162731398 2.8756527273 1.0
S 3
49 33.8650000000 0.25506932
50 5.0947900000 0.46010866
51 1.1587900000 0.67832145
S 1
52 0.3258400000 0.30737135
S 1
53 0.1027410000 0.12933556
S 1
54 0.0360000000 0.05890294
P 1
55 1.5000000000 2.36621477
P 1
56 0.3750000000 0.41829163
A06C6 -1.6654911020 1.6654911020 -1.6654911020 4.0
S 6
57 4563.2400000000 0.77820176
58 682.0240000000 1.44869481
59 154.9730000000 2.38308933
60 44.4553000000 3.20008901
61 13.0290000000 3.01300444
62 1.8277300000 0.24759863
L 3
63 20.9642000000 0.80062852 2.57359222
64 4.8033100000 2.12741989 2.40824822
65 1.4593300000 -0.00286791 1.86528133
L 1
66 0.4834560000 0.41321665 0.57462733
L 1
67 0.1455850000 0.16797613 0.12818461
L 1
68 0.0438000000 0.06823633 0.02856161
D 1
69 2.5040000000 8.20388425
D 1
70 0.6260000000 0.72512777
D 1
71 0.1565000000 0.06409285
F 1
72 0.8000000000 0.89105994
A07H7 -2.8756527273 0.5162731398 -2.8756527273 1.0
S 3
73 33.8650000000 0.25506932
74 5.0947900000 0.46010866
75 1.1587900000 0.67832145
S 1
76 0.3258400000 0.30737135
S 1
77 0.1027410000 0.12933556
S 1
78 0.0360000000 0.05890294
P 1
79 1.5000000000 2.36621477
P 1
80 0.3750000000 0.41829163
A08H8 -2.8756527273 2.8756527273 -0.5162731398 1.0
S 3
81 33.8650000000 0.25506932
82 5.0947900000 0.46010866
83 1.1587900000 0.67832145
S 1
84 0.3258400000 0.30737135
S 1
85 0.1027410000 0.12933556
S 1
86 0.0360000000 0.05890294
P 1
87 1.5000000000 2.36621477
P 1
88 0.3750000000 0.41829163
A09H9 -0.5162731398 2.8756527273 -2.8756527273 1.0
S 3
89 33.8650000000 0.25506932
90 5.0947900000 0.46010866
91 1.1587900000 0.67832145
S 1
92 0.3258400000 0.30737135
S 1
93 0.1027410000 0.12933556
S 1
94 0.0360000000 0.05890294
P 1
95 1.5000000000 2.36621477
P 1
96 0.3750000000 0.41829163
A10C10 -1.6654911020 -1.6654911020 1.6654911020 4.0
S 6
97 4563.2400000000 0.77820176
98 682.0240000000 1.44869481
99 154.9730000000 2.38308933
100 44.4553000000 3.20008901
101 13.0290000000 3.01300444
102 1.8277300000 0.24759863
L 3
103 20.9642000000 0.80062852 2.57359222
104 4.8033100000 2.12741989 2.40824822
105 1.4593300000 -0.00286791 1.86528133
L 1
106 0.4834560000 0.41321665 0.57462733
L 1
107 0.1455850000 0.16797613 0.12818461
L 1
108 0.0438000000 0.06823633 0.02856161
D 1
109 2.5040000000 8.20388425
D 1
110 0.6260000000 0.72512777
D 1
111 0.1565000000 0.06409285
F 1
112 0.8000000000 0.89105994
A11H11 -2.8756527273 -2.8756527273 0.5162731398 1.0
S 3
113 33.8650000000 0.25506932
114 5.0947900000 0.46010866
115 1.1587900000 0.67832145
S 1
116 0.3258400000 0.30737135
S 1
117 0.1027410000 0.12933556
S 1
118 0.0360000000 0.05890294
P 1
119 1.5000000000 2.36621477
P 1
120 0.3750000000 0.41829163
A12H12 -2.8756527273 -0.5162731398 2.8756527273 1.0
S 3
121 33.8650000000 0.25506932
122 5.0947900000 0.46010866
123 1.1587900000 0.67832145
S 1
124 0.3258400000 0.30737135
S 1
125 0.1027410000 0.12933556
S 1
126 0.0360000000 0.05890294
P 1
127 1.5000000000 2.36621477
P 1
128 0.3750000000 0.41829163
A13H13 -0.5162731398 -2.8756527273 2.8756527273 1.0
S 3
129 33.8650000000 0.25506932
130 5.0947900000 0.46010866
131 1.1587900000 0.67832145
S 1
132 0.3258400000 0.30737135
S 1
133 0.1027410000 0.12933556
S 1
134 0.0360000000 0.05890294
P 1
135 1.5000000000 2.36621477
P 1
136 0.3750000000 0.41829163
A14C14 1.6654911020 -1.6654911020 -1.6654911020 4.0
S 6
137 4563.2400000000 0.77820176
138 682.0240000000 1.44869481
139 154.9730000000 2.38308933
140 44.4553000000 3.20008901
141 13.0290000000 3.01300444
142 1.8277300000 0.24759863
L 3
143 20.9642000000 0.80062852 2.57359222
144 4.8033100000 2.12741989 2.40824822
145 1.4593300000 -0.00286791 1.86528133
L 1
146 0.4834560000 0.41321665 0.57462733
L 1
147 0.1455850000 0.16797613 0.12818461
L 1
148 0.0438000000 0.06823633 0.02856161
D 1
149 2.5040000000 8.20388425
D 1
150 0.6260000000 0.72512777
D 1
151 0.1565000000 0.06409285
F 1
152 0.8000000000 0.89105994
A15H15 2.8756527273 -2.8756527273 -0.5162731398 1.0
S 3
153 33.8650000000 0.25506932
154 5.0947900000 0.46010866
155 1.1587900000 0.67832145
S 1
156 0.3258400000 0.30737135
S 1
157 0.1027410000 0.12933556
S 1
158 0.0360000000 0.05890294
P 1
159 1.5000000000 2.36621477
P 1
160 0.3750000000 0.41829163
A16H16 0.5162731398 -2.8756527273 -2.8756527273 1.0
S 3
161 33.8650000000 0.25506932
162 5.0947900000 0.46010866
163 1.1587900000 0.67832145
S 1
164 0.3258400000 0.30737135
S 1
165 0.1027410000 0.12933556
S 1
166 0.0360000000 0.05890294
P 1
167 1.5000000000 2.36621477
P 1
168 0.3750000000 0.41829163
A17H17 2.8756527273 -0.5162731398 -2.8756527273 1.0
S 3
169 33.8650000000 0.25506932
170 5.0947900000 0.46010866
171 1.1587900000 0.67832145
S 1
172 0.3258400000 0.30737135
S 1
173 0.1027410000 0.12933556
S 1
174 0.0360000000 0.05890294
P 1
175 1.5000000000 2.36621477
P 1
176 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 16 345
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14 64 3.98588547E-03 7.89012889E-03 9.33518420E-03 3.55090099E-03 1.43325245E-04
14 65 3.50074277E-05 1.50445080E-04-9.70463722E-04-1.34533170E-04 1.22491040E-04
14 66 3.98588500E-03 7.89012816E-03 9.33518379E-03 3.55090093E-03-1.50445094E-04
14 67 3.50074097E-05-1.43325250E-04-1.22491060E-04-1.34533205E-04 9.70463734E-04
14 68-7.81625462E-03-1.97552984E-02-2.81727616E-02-7.92601504E-03-5.71956730E-04
14 69 2.55857904E-04 5.71956740E-04-1.05954048E-03 1.84063838E-03 1.05954052E-03
15 1 4.99917040E-02 8.81508911E-02 9.52682760E-02-9.52682758E-02 9.52682736E-02
15 2-2.12520788E-01 1.32007105E-01-1.32007104E-01 1.32007101E-01-1.05222333E-01
15 3 2.89873246E-01-2.89873245E-01 2.89873238E-01-1.01062561E-02 2.33555193E-02
15 4-2.33555190E-02 2.33555185E-02 4.42275319E-03 4.42275319E-03 4.42275320E-03
15 5 2.47872659E-03-2.47872665E-03 2.47872665E-03 1.04978689E-02 1.04978689E-02
15 6 1.04978689E-02 1.70521213E-02-1.70521217E-02 1.70521217E-02 3.55622823E-02
15 7 3.55622822E-02 3.55622825E-02 6.02492696E-02-6.02492711E-02 6.02492713E-02
15 8 5.37667660E-03-5.37667659E-03 5.37667646E-03-4.36682553E-03 4.36682544E-03
15 9 4.36682554E-03 4.36682544E-03 4.36682555E-03-4.36682555E-03-3.46644839E-03
15 10-3.75979511E-03-7.40834641E-03-5.21341941E-03-8.75234671E-03-5.21341965E-03
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15 12 1.99413750E-02 5.00094838E-02 1.99413750E-02-1.29394355E-02-4.49666612E-04
15 13-7.76580546E-04-4.49666667E-04-9.20889492E-04 2.96416427E-04-9.20889477E-04
15 14 3.25750040E-04-8.60987463E-04 3.25750048E-04-5.09016993E-03 5.80923496E-03
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15 16-1.20244818E-02-7.01417435E-03-9.16938462E-03-3.39409909E-03-9.16938472E-03
15 17 7.15942335E-04-2.00607562E-03 7.15942294E-04 4.55684896E-04 1.74930782E-03
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15 21 3.98588526E-03 7.89012868E-03 9.33518428E-03 3.55090103E-03-1.50445084E-04
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15 26-2.35735756E-01-1.33222139E-01 1.33222139E-01-1.33222140E-01 1.74788917E-01
15 27 7.58823945E-04-7.58823850E-04 7.58824405E-04 5.97806081E-02-4.87638861E-04
15 28 4.87638887E-04-4.87638935E-04 3.25388028E-03 3.25388028E-03 3.25388026E-03
15 29 2.57694078E-03-2.57694080E-03 2.57694080E-03 5.08322271E-03 5.08322270E-03
15 30 5.08322257E-03 1.27352911E-02-1.27352912E-02 1.27352912E-02 2.18658128E-02
15 31 2.18658128E-02 2.18658129E-02-9.20826455E-03 9.20826463E-03-9.20826465E-03
15 32-4.91456027E-03 4.91456027E-03-4.91456031E-03 2.87282614E-03-2.87282615E-03
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15 37 1.68732608E-03-2.87437026E-03-4.36471375E-03 4.36471374E-03-4.40242058E-03
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15 47 2.00607561E-03-7.15942338E-04 7.15942304E-04 1.42667073E-03-1.42667074E-03
15 48-4.55684902E-04 1.74930783E-03-4.55684864E-04-1.74930780E-03 6.45597626E-05
15 49 3.98588535E-03 7.89012865E-03 9.33518391E-03 3.55090097E-03 3.50074221E-05
15 50-1.43325244E-04-1.50445076E-04-1.34533204E-04 9.70463720E-04-1.22491007E-04
15 51 3.98588548E-03 7.89012898E-03 9.33518434E-03 3.55090105E-03 3.50074140E-05
15 52 1.50445074E-04 1.43325250E-04-1.34533203E-04 1.22490991E-04-9.70463704E-04
15 53-7.81625468E-03-1.97552985E-02-2.81727617E-02-7.92601502E-03 2.55857895E-04
15 54 5.71956733E-04-5.71956734E-04 1.84063835E-03 1.05954050E-03-1.05954048E-03
15 55-3.75979568E-03-7.40834739E-03-5.21342101E-03 5.21342105E-03 8.75234730E-03
15 56 2.18445837E-02-9.00265869E-03 9.00265875E-03 1.16931164E-02-1.05018649E-01
15 57 1.99413753E-02-1.99413753E-02-5.00094849E-02-1.29394364E-02-4.49666681E-04
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15 59 8.60987447E-04-3.25750081E-04 3.25750081E-04-5.09016991E-03-5.09016990E-03
15 60 5.80923487E-03 7.96873277E-03-1.87187197E-03 1.87187197E-03-7.01417470E-03
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15 62 7.15942238E-04-7.15942236E-04 2.00607566E-03-1.74930776E-03-4.55684860E-04
15 63 1.74930776E-03-4.55684857E-04-1.42667077E-03 1.42667077E-03 6.45597241E-05
15 64-7.81625543E-03-1.97552996E-02-2.81727620E-02-7.92601499E-03-5.71956728E-04
15 65 5.71956729E-04 2.55857953E-04-1.05954053E-03 1.05954053E-03 1.84063843E-03
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16 1 3.69476238E-03 7.13516098E-03-6.65590077E-03 8.01814135E-03 6.65590043E-03
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16 3-1.33262029E-02 1.38747763E-01 1.33262022E-02 6.65920856E-02 2.69864309E-03
16 4 2.68722772E-02-2.69864307E-03 8.92403242E-04-5.15861665E-04 8.92403240E-04
16 5 2.88233473E-04-9.11377177E-04-2.88233484E-04 5.19507764E-03-5.89127049E-03
16 6 5.19507762E-03 2.83489631E-03-8.06725493E-03-2.83489639E-03 2.20463856E-02
16 7-2.26182830E-02 2.20463856E-02 3.78165972E-03 2.75742885E-02-3.78165988E-03
16 8-9.07865511E-05 1.32773171E-03 9.07865329E-05-6.73870592E-04-1.07680357E-03
16 9-2.15999909E-03 2.15999908E-03 1.07680355E-03-6.73870586E-04 1.45197181E-04
16 10 2.00504846E-03 3.58207999E-03 2.28743899E-05 4.66501632E-04 4.76374909E-03
16 11-1.02362815E-02-3.71294435E-04 7.71019835E-04 7.25766540E-03-1.01896083E-01
16 12 2.96782555E-02 4.67547556E-02 4.23605879E-02-5.91250582E-02 7.14005021E-03
16 13 1.01460441E-02 9.69910410E-03 1.32755535E-04 3.30600167E-05 1.40341017E-04
16 14-8.98610416E-05-1.27975583E-04 7.96259930E-06 7.30427761E-04-6.54282502E-04
16 15 5.45303662E-04-2.22020358E-04-6.79091913E-04 3.44385498E-04-4.83588234E-03
16 16-1.14236479E-02-7.36864955E-03-1.08020600E-02-5.93395094E-03-7.84781189E-03
16 17-1.80301792E-04 1.15644776E-04-1.02396227E-04-3.64631780E-04-1.17480637E-04
16 18-2.53997610E-04 1.96830112E-04 1.43791562E-04-2.85443823E-04 2.22039421E-04
16 19-2.00197471E-03-1.36695093E-03 1.18058010E-03 1.07339622E-04 1.90989420E-04
16 20-8.41343927E-07-1.99981487E-04 4.78048793E-04-8.79357271E-04-1.16261746E-03
16 21 1.12459723E-03-1.53185995E-04-1.99909426E-03-8.56514473E-04 3.07037676E-05
16 22-8.46213210E-05 6.60143153E-05-3.75715501E-04-5.77130118E-04 4.25536762E-04
16 23-1.73289003E-04 1.73332211E-03 4.31415920E-03 1.04670766E-03-7.46712973E-06
16 24 1.71501210E-04 1.18646045E-04-5.39731174E-04-9.97292630E-04-4.81308317E-04
16 25 2.00504824E-03 3.58207960E-03-4.76374899E-03 4.66501419E-04-2.28743202E-05
16 26-1.02362805E-02-7.25766527E-03 7.71019534E-04 3.71294533E-04-1.01896083E-01
16 27-4.23605879E-02 4.67547555E-02-2.96782556E-02-5.91250580E-02-9.69910405E-03
16 28 1.01460440E-02-7.14005024E-03 1.40340998E-04 3.30599995E-05 1.32755517E-04
16 29-7.96260066E-06-1.27975579E-04 8.98610384E-05 5.45303619E-04-6.54282529E-04
16 30 7.30427720E-04-3.44385500E-04-6.79091897E-04 2.22020344E-04-7.36864962E-03
16 31-1.14236480E-02-4.83588246E-03 7.84781192E-03-5.93395093E-03 1.08020600E-02
16 32 1.02396235E-04 1.15644763E-04 1.80301795E-04-2.85443828E-04-1.43791564E-04
16 33-1.96830107E-04 2.53997613E-04 1.17480638E-04-3.64631786E-04 2.22039403E-04
16 34-1.73288818E-04 1.73332230E-03 4.31415920E-03 1.04670760E-03-1.18646033E-04
16 35 1.71501214E-04 7.46714208E-06 4.81308330E-04-9.97292629E-04 5.39731185E-04
16 36 1.12459728E-03-1.53185953E-04-1.99909424E-03-8.56514416E-04-6.60143107E-05
16 37-8.46213288E-05-3.07037688E-05-4.25536754E-04-5.77130131E-04 3.75715505E-04
16 38-2.00197462E-03-1.36695084E-03 1.18058011E-03 1.07339583E-04 1.99981486E-04
16 39-8.41352600E-07-1.90989414E-04 1.16261746E-03-8.79357284E-04-4.78048787E-04
16 40-3.52704488E-03-6.45721526E-03 5.09594429E-03 3.42045932E-03-5.09594438E-03
16 41 2.00823037E-02 8.70698218E-03 5.20190042E-03-8.70698231E-03 9.46909136E-02
16 42 5.48432802E-02 1.83585970E-02-5.48432802E-02 5.28096671E-02 1.29173747E-02
16 43 6.92675946E-03-1.29173747E-02-3.35760527E-04-3.82236366E-05-3.35760525E-04
16 44 2.13934795E-04 2.55884195E-04-2.13934795E-04-1.21828786E-03 8.26704830E-04
16 45-1.21828784E-03 6.80759161E-04 2.68759529E-03-6.80759166E-04 1.34673389E-02
16 46 2.35948010E-03 1.34673389E-02 7.38891050E-03-9.55040280E-03-7.38891048E-03
16 47-2.07258644E-04 2.33224743E-04 2.07258636E-04-3.67334402E-04 6.33564497E-04
16 48-7.21422914E-06 7.21422428E-06-6.33564498E-04-3.67334396E-04 6.35790136E-05
16 49 2.27769879E-03 3.18814174E-03-4.15510202E-03 2.82016338E-03 2.91717963E-05
16 50 1.53155773E-04-5.04435116E-05 6.15090290E-04 1.44840108E-04 1.28277409E-03
16 51-4.11923500E-03-5.51984470E-03-1.29004285E-02-2.12304657E-03 1.97705531E-04
16 52 1.59618096E-04-1.97705534E-04 4.96668818E-04 2.81556512E-04-4.96668823E-04
16 53 2.27769873E-03 3.18814164E-03-4.15510203E-03 2.82016337E-03 5.04435138E-05
16 54 1.53155767E-04-2.91717934E-05-1.28277409E-03 1.44840098E-04-6.15090285E-04
16 55-4.99447821E-02-8.89141952E-02 9.73398855E-02 9.57740831E-02-9.73398852E-02
16 56 2.15626587E-01 1.42474639E-01 1.39767586E-01-1.42474639E-01 2.43650629E-01
16 57 8.39125271E-02 1.27159301E-01-8.39125268E-02 1.55180538E-02 1.09870380E-02
16 58 1.53739471E-02-1.09870379E-02-4.66637967E-03-4.95412347E-03-4.66637967E-03
16 59 3.02789122E-03-3.15401166E-03-3.02789123E-03-9.65497748E-03-1.20323800E-02
16 60-9.65497750E-03 1.64965569E-02-1.65268347E-02-1.64965570E-02-1.97254613E-02
16 61-1.92532884E-02-1.97254613E-02 7.49045143E-03-1.58388259E-02-7.49045145E-03
16 62 3.00441326E-03 2.74229835E-03-3.00441325E-03 2.30922559E-03-2.29950924E-03
16 63 3.07698119E-03-3.07698118E-03 2.29950925E-03 2.30922559E-03-4.14331437E-03
16 64-8.83110742E-03-2.88830019E-02-1.09801917E-02-2.82598680E-03 2.82430371E-03
16 65 2.08375268E-03-2.16636392E-03 5.95259405E-03 3.49679937E-03-2.61269698E-03
16 66-8.83110773E-03-2.88830024E-02-1.09801918E-02-2.82598676E-03 2.16636392E-03
16 67 2.08375267E-03-2.82430372E-03 2.61269697E-03 3.49679935E-03-5.95259405E-03
16 68 1.92925151E-01 2.71207820E-01 9.01552616E-02-2.08386001E-03-7.26877112E-03
16 69-6.64020985E-03 7.26877112E-03-6.93099755E-03-7.11745924E-03 6.93099757E-03
FOCK MATRIX ELEMENTS
-0.6427705296 -0.0052169636 -0.6427705306 0.0119479472 >
-0.0114172391 -0.6427705320 0.0179584902 -0.0179584912 >
-0.0179584923 -0.6841470090 0.0995519445 0.0331430016 >
0.0331430006 -0.0991592165 -0.6841470085 0.0996061368 >
0.0052169642 0.0052169633 0.0331430019 -0.0995519439 >
-0.6427705302 -0.0052169633 -0.0114172387 -0.0114172390 >
-0.0995519438 0.0331430014 -0.0119479476 -0.6427705296 >
0.0052169633 -0.0052169635 0.0996061381 0.0179584895 >
0.0179584898 -0.0005774931 -0.0005774935 -0.6427705305 >
0.0005774932 0.0996061367 -0.0005774931 -0.0331430005 >
0.0179584903 0.0114172384 -0.0052169633 0.0052169635 >
-0.6427705293 0.0996061363 -0.0119479473 0.0052169634 >
-0.0179584893 -0.0995519437 -0.0996061364 0.0052169632 >
0.0114172386 -0.0052169634 -0.6427705290 0.0005774932 >
-0.0052169641 -0.0005774932 0.0995519429 0.0179584906 >
-0.0052169635 0.0996061364 -0.0114172385 -0.0119479472 >
0.0114172389 -0.6427705300 -0.0114172391 0.0996061369 >
-0.0052169638 0.0179584914 0.0179584915 -0.0005774930 >
-0.0005774930 -0.0119479475 -0.0996061365 -0.0052169631 >
0.0052169636 -0.6427705298 0.0052169630 -0.0005774932 >
0.0996061373 -0.0331430013 0.0179584897 0.0114172390 >
-0.0052169631 -0.0996061368 -0.0114172390 -0.0005774933 >
0.0052169634 0.0052169631 -0.6427705292 -0.0331430013 >
-0.0179584896 -0.0995519443 -0.0991592167 -0.0991592163 >
-0.0179584908 -0.0179584902 0.0995519430 0.0179584904 >
-0.0179584905 0.0179584903 -0.0331430014 0.0995519426 >
-0.6841470066 0.0179584901 -0.0995519436 -0.0179584916 >
-0.0991592155 -0.0991592149 -0.0179584905 -0.0179584893 >
-0.0331430019 0.0995519442 0.0331430020 -0.0331430030 >
0.0995519438 0.0179584908 -0.0991592146 -0.6841470057 >
-0.0114172387 -0.0005774932 -0.0052169639 0.0995519444 >
0.0179584913 -0.0052169638 0.0996061371 0.0052169637 >
0.0052169634 -0.0005774933 -0.0996061368 -0.0114172391 >
-0.0119479476 -0.0331430011 0.0179584899 -0.6427705307 >
LMO CENTROIDS
CT1 2.4919122376 2.4919122354 0.8730809428
CT2 -2.4919122362 0.8730809427 -2.4919122379
CT3 -2.4919122355 -2.4919122362 0.8730809374
CT4 0.8435753246 -0.8435753289 -0.8435753318
CT5 0.8435753292 0.8435753263 0.8435753255
CT6 0.8730809426 2.4919122375 2.4919122363
CT7 0.8730809432 -2.4919122366 -2.4919122367
CT8 -0.8730809428 -2.4919122366 2.4919122381
CT9 -2.4919122366 2.4919122352 -0.8730809427
CT10 2.4919122353 0.8730809436 2.4919122366
CT11 2.4919122360 -2.4919122365 -0.8730809425
CT12 -0.8730809426 2.4919122378 -2.4919122349
CT13 -2.4919122375 -0.8730809434 2.4919122347
CT14 -0.8435753266 -0.8435753262 0.8435753343
CT15 -0.8435753277 0.8435753273 -0.8435753228
CT16 2.4919122370 -0.8730809412 -2.4919122363
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 2.402907615
A02C2 1.000000000 2.059964791
A03H3 1.000000000 1.617472829
A04H4 1.000000000 1.617472829
A05H5 1.000000000 1.617472829
A06C6 1.000000000 2.059964791
A07H7 1.000000000 1.617472829
A08H8 1.000000000 1.617472829
A09H9 1.000000000 1.617472829
A10C10 1.000000000 2.059964791
A11H11 1.000000000 1.617472829
A12H12 1.000000000 1.617472829
A13H13 1.000000000 1.617472829
A14C14 1.000000000 2.059964791
A15H15 1.000000000 1.617472829
A16H16 1.000000000 1.617472829
A17H17 1.000000000 1.617472829
BO21 1.000000000 1.066132601
BO32 1.000000000 1.421466553
BO42 1.000000000 1.421466553
BO52 1.000000000 1.421466553
BO61 1.000000000 1.066132601
BO76 1.000000000 1.421466553
BO86 1.000000000 1.421466553
BO96 1.000000000 1.421466553
BO101 1.000000000 1.066132601
BO1110 1.000000000 1.421466553
BO1210 1.000000000 1.421466553
BO1310 1.000000000 1.421466553
BO141 1.000000000 1.066132601
BO1514 1.000000000 1.421466553
BO1614 1.000000000 1.421466553
BO1714 1.000000000 1.421466553
STOP
$END
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