Gaussian 16 GINC-CALLAN-N16 ANMCGINL Title Card Required ES64L-G16RevC.01 8-Sep-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 57 C1[X(C6H14Si)] C1[X(C6H14Si)] RwB97XD Gen FOpt #p wb97xd/gen opt freq 100.1497 0 1 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-1.9379,-.5031,0;-.9712,-2.1851,0;-.3562,-2.243,.8737;-1.6682,-2.997,0;-3.8779,-.5031,-.0033;-4.2331,.0022,-.877;-4.236,.0004,.8703;-.086,-2.2684,-1.2574;.7716,-1.6409,-1.1321;.2306,-3.2799,-1.4043;-.6451,-1.9424,-2.1094;-4.3912,-1.955,-.0056;-5.4608,-1.9552,.0226;-4.0577,-2.4498,-.8938;-4.0118,-2.4689,.8528;-1.0872,.9771,.0029;-.0172,.9771,.0047;-1.8546,2.3123,.0029;-2.4711,2.3693,.8755;-1.1577,3.1242,.0048;-2.4682,2.371,-.8718; g16 /home/support/apps/rhel8/g16/l1.exe "/tmp/Gau-3820434.inp" -scrdir="/tmp/" chk=SiEt3_deprotonated.chk nprocshared=32 mem=64GB #p wb97xd/gen opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 27.9769284 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/rhel8/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 8 8 8 12 12 12 16 16 18 18 18 2 5 16 3 4 8 6 7 12 9 10 11 13 14 15 17 18 19 20 21 1.94 1.94 1.7072 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 5 5 5 13 13 14 1 1 17 16 16 16 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 18 18 18 5 16 16 3 4 8 4 8 8 6 7 12 7 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 21 20 21 21 119.8865 120.2269 119.8865 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.8865 120.2269 119.8865 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 5 5 16 16 16 2 2 2 16 16 16 2 2 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 3 4 8 3 4 8 6 7 12 6 7 12 17 18 17 18 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 19 20 21 19 20 21 -120.1111 -0.1111 119.8889 59.8889 179.8889 -60.1111 -120.0021 119.9979 -0.0021 59.9979 -60.0021 179.9979 0.0 -180.0 180.0 0.0 75.6566 -164.3434 -44.3434 -44.3434 75.6566 -164.3434 -164.3435 -44.3434 75.6566 178.2985 -61.7014 58.2985 -61.7015 58.2985 178.2985 58.2985 178.2985 -61.7015 60.0 -180.0 -60.0 -120.0 0.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 172 RedAO= T EigKep= 6.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Berny optimization. local minimum Step number 24 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00170 0.00246 0.00255 0.00360 0.00958 0.01467 0.02846 0.03415 0.03566 0.04506 0.05179 0.05336 0.05372 0.05411 0.05517 0.06666 0.06799 0.07286 0.09417 0.09861 0.12346 0.12771 0.13900 0.15809 0.15929 0.15987 0.16010 0.16039 0.16201 0.16482 0.16980 0.17073 0.17538 0.18417 0.19107 0.21143 0.21826 0.24350 0.29084 0.30000 0.32137 0.35074 0.36965 0.37091 0.37144 0.37207 0.37215 0.37225 0.37232 0.37241 0.37250 0.37286 0.37305 0.37335 0.38177 0.39712 -2.21754395e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.56137 3.56236 3.23207 2.07076 2.07335 2.90755 2.07080 2.07306 2.90350 2.06701 2.06922 2.06781 2.06847 2.06851 2.06906 2.06101 2.84675 2.07350 2.07353 2.06876 2.01556 2.11857 2.14881 1.87534 1.89480 2.00202 1.85224 1.91623 1.91690 1.87942 1.89466 1.99815 1.84965 1.92573 1.91008 1.93803 1.93881 1.94991 1.88157 1.87545 1.87695 1.94001 1.94705 1.94395 1.87902 1.87297 1.87740 2.03487 2.24321 2.00509 1.94583 1.94367 1.96235 1.86423 1.87052 1.87217 -2.73038 -0.73419 1.41711 0.43385 2.43005 -1.70184 -2.94286 1.34513 -0.79448 0.17565 -1.81955 2.32403 -0.03568 3.11247 3.13032 -0.00472 1.05612 -3.13329 -1.03736 -1.05729 1.03649 3.13241 -3.08766 -0.99388 1.10204 -3.13183 -1.03440 1.06368 -1.00862 1.08882 -3.09630 1.02012 3.11756 -1.06756 2.08144 -2.12142 -0.01970 -1.05370 1.02663 3.12835 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00012 0.00013 0.00011 0.00016 0.00017 0.00015 -0.00015 -0.00016 -0.00014 -0.00019 -0.00021 -0.00019 -0.00004 0.00000 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00006 0.00003 0.00004 0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00007 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00009 0.00006 0.00002 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00018 0.00017 0.00012 0.00020 0.00019 0.00014 -0.00014 -0.00017 -0.00014 -0.00016 -0.00019 -0.00016 0.00002 0.00004 0.00004 0.00006 0.00005 0.00006 0.00006 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 3.56137 3.56236 3.23207 2.07076 2.07335 2.90756 2.07080 2.07306 2.90351 2.06701 2.06922 2.06781 2.06847 2.06851 2.06906 2.06100 2.84677 2.07350 2.07353 2.06876 2.01548 2.11863 2.14884 1.87539 1.89473 2.00204 1.85225 1.91624 1.91690 1.87946 1.89467 1.99813 1.84966 1.92572 1.91006 1.93803 1.93880 1.94991 1.88157 1.87545 1.87696 1.94000 1.94705 1.94394 1.87903 1.87297 1.87741 2.03493 2.24315 2.00510 1.94581 1.94367 1.96234 1.86424 1.87053 1.87217 -2.73021 -0.73402 1.41722 0.43405 2.43024 -1.70170 -2.94300 1.34496 -0.79462 0.17549 -1.81974 2.32387 -0.03566 3.11250 3.13036 -0.00466 1.05617 -3.13323 -1.03731 -1.05732 1.03647 3.13239 -3.08770 -0.99391 1.10201 -3.13183 -1.03439 1.06369 -1.00859 1.08885 -3.09626 1.02015 3.11759 -1.06752 2.08139 -2.12147 -0.01975 -1.05373 1.02660 3.12832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000426 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.892140e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 8 8 8 12 12 12 16 16 18 18 18 2 5 16 3 4 8 6 7 12 9 10 11 13 14 15 17 18 19 20 21 1.8846 1.8851 1.7103 1.0958 1.0972 1.5386 1.0958 1.097 1.5365 1.0938 1.095 1.0942 1.0946 1.0946 1.0949 1.0906 1.5064 1.0973 1.0973 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 5 5 5 13 13 14 1 1 17 16 16 16 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 18 18 18 5 16 16 3 4 8 4 8 8 6 7 12 7 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 21 20 21 21 115.4833 121.3852 123.118 107.4491 108.564 114.7073 106.1257 109.7921 109.8305 107.683 108.5563 114.4856 105.9773 110.336 109.4393 111.0407 111.0854 111.7217 107.8058 107.4554 107.5413 111.1541 111.558 111.38 107.66 107.3132 107.5673 116.5896 128.5263 114.8831 111.4876 111.3639 112.4344 106.8125 107.173 107.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5 5 5 16 16 16 2 2 2 16 16 16 2 2 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 16 16 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 18 18 18 18 18 3 4 8 3 4 8 6 7 12 6 7 12 17 18 17 18 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 19 20 21 19 20 -156.4395 -42.0659 81.1942 24.858 139.2315 -97.5083 -168.6136 77.0702 -45.5204 10.064 -104.2523 133.1571 -2.0442 178.3313 179.3543 -0.2703 60.511 -179.524 -59.4366 -60.5783 59.3866 179.4741 -176.91 -56.9451 63.1423 -179.4409 -59.2666 60.9442 -57.7897 62.3846 -177.4046 58.4485 178.6228 -61.1664 119.2576 -121.5484 -1.1286 -60.3723 58.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 4 6 7 9 10 11 13 14 15 17 19 20 21 6-31g(d,p) 2 5 8 12 16 18 6-31g(d,p) 1 6-31g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 21 21 21 1.00e+00 60 F Grimme-D2 -0.0111010662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-1.9379,-.5031,0;-.9712,-2.1851,0;-.3562,-2.243,.8737;-1.6681,-2.997,0;-3.8779,-.5031,-.0033;-4.2331,.0022,-.877;-4.236,.0004,.8703;-.086,-2.2684,-1.2574;.7716,-1.6409,-1.1321;.2306,-3.2799,-1.4043;-.6451,-1.9424,-2.1094;-4.3912,-1.955,-.0056;-5.4608,-1.9552,.0226;-4.0577,-2.4498,-.8938;-4.0117,-2.4689,.8528;-1.0872,.9771,.0029;-.0172,.9771,.0047;-1.8546,2.3123,.0029;-2.4711,2.3693,.8755;-1.1577,3.1242,.0048;-2.4682,2.371,-.8718; 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0.000000 1.884596 0.000000 2.447647 1.095799 0.000000 2.464154 1.097169 1.752829 0.000000 1.885121 3.187862 4.049200 3.259069 0.000000 2.451420 4.079273 4.845564 4.283494 1.095822 0.000000 2.464417 3.529377 4.312712 3.289350 1.097015 1.751016 0.000000 2.888432 1.538610 2.170228 2.171739 3.907527 4.754975 4.484225 0.000000 3.105782 2.184541 2.524296 3.085118 4.334830 4.999935 5.072852 1.093816 0.000000 3.856562 2.185982 2.518043 2.504114 4.855811 5.768905 5.305490 1.094983 1.768592 0.000000 3.107199 2.193373 3.090330 2.552155 3.584002 4.430520 4.222097 1.094239 1.764040 1.765953 0.000000 2.883634 3.552938 4.604245 3.536634 1.536467 2.175272 2.164737 3.709715 4.222423 4.569617 2.986463 0.000000 3.853186 4.593784 5.642149 4.450377 2.184651 2.515240 2.506259 4.753903 5.286187 5.554035 3.954725 1.094589 0.000000 3.097233 3.760461 4.786270 4.009312 2.189713 2.550000 3.085376 3.560874 3.833010 4.481080 2.755735 1.094606 1.767271 0.000000 3.108931 3.161031 4.248546 2.923019 2.187712 3.090993 2.526974 3.208806 3.947466 3.882994 2.433892 1.094897 1.763586 1.766473 0.000000 1.710336 3.135961 3.176323 3.908596 3.162610 3.183525 3.729312 4.037898 3.837991 4.977905 4.454015 4.323664 5.207927 4.325422 4.742132 0.000000 2.405118 3.242786 2.933704 4.118716 4.116619 4.249644 4.639301 4.083733 3.741086 4.887017 4.726016 5.177239 6.132850 5.122141 5.451389 1.090637 0.000000 2.899015 4.576646 4.675135 5.270156 3.700349 3.250830 4.243864 5.414008 5.149174 6.407560 5.680652 4.950150 5.634801 4.910317 5.616182 1.506437 2.200333 0.000000 3.607061 5.187014 5.124579 5.797663 4.426548 3.988889 4.757449 6.196300 5.977974 7.127355 6.554985 5.804741 6.447272 5.886719 6.427547 2.164314 2.574198 1.097251 0.000000 3.618706 5.176802 5.249002 5.996676 4.453643 3.940469 5.143564 5.776484 5.315309 6.775533 6.037635 5.513971 6.205306 5.266048 6.220512 2.162787 2.563163 1.097263 1.761937 0.000000 3.007367 4.859939 5.170258 5.421330 3.196343 2.489206 3.723080 5.674389 5.527782 6.717954 5.743881 4.442600 4.959027 4.463884 5.250546 2.174057 3.111946 1.094739 1.764013 1.765093 0.000000 C6H14Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-.2243,-.1742,-.306;1.2808,-1.267,-.6095;.9154,-2.2424,-.9496;1.854,-.8477,-1.4458;.0908,1.6824,-.3915;-.7984,2.1893,-.0002;.166,1.9756,-1.4459;2.1984,-1.4513,.6117;1.6597,-1.9193,1.4407;3.0557,-2.0874,.3679;2.5894,-.4951,.9725;1.3465,2.1505,.3601;1.4715,3.2352,.2833;1.2967,1.8964,1.4237;2.2514,1.6885,-.048;-1.7549,-.8466,.0552;-1.8196,-1.9352,.0661;-3.0461,-.1318,.3573;-3.8248,-.3821,-.3742;-3.4362,-.4111,1.3441;-2.9328,.957,.3489; 2.3224337 1.4448282 0.9921846 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 178 179 179 179 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 172 RedAO= T EigKep= 7.40D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 4.03057186e-01 3.57611020e-01 2.25402557e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 1 -0.001607904 -0.009947581 0.005188662 -0.009051426 0.028194648 -0.017912061 0.005981447 -0.002629144 0.015523736 -0.010927181 -0.012970122 0.003402732 0.028026479 -0.026894803 -0.000201576 -0.004870890 0.011483651 -0.012015147 -0.004704785 0.011402552 0.012201301 -0.012955769 -0.000189609 0.017835010 0.013093795 0.009493944 -0.002443719 0.008059251 -0.015009330 -0.004750675 -0.003762332 0.003119986 -0.016489821 0.005214156 0.024030038 0.000177593 -0.016700910 -0.004249677 0.000260914 0.002970372 -0.011651384 -0.012502396 0.003226681 -0.011936105 0.012093595 -0.022289227 0.003680250 0.000049874 0.012094161 0.003786938 0.000143563 0.023223495 -0.027024540 -0.000502686 -0.010894883 0.005987731 0.012345695 0.006821268 0.015179022 -0.000014928 -0.010945800 0.006143537 -0.012389664 0.028194648 0.012420297 (Enter /home/support/apps/rhel8/g16/l716.exe) Closed 1 1 1 -526.447236950419 -526.447237194506 -0.000000244087 -526.447237210095 -0.000000015589 -526.447237210444 -0.000000000349 -526.447237210493 -0.000000000049 -526.447237210499 -0.000000000006 -526.447237210 6 5.239784484626e+02 -1.971907502405e+03 5.542902143448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589862165 LenY= 8589829683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/support/apps/rhel8/g16/l716.exe) PT3269.300S Mon Sep 8 23:44:57 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si C H H C H H C H H H C H H H C H C H H H 0.457728 -0.457200 0.152679 0.135451 -0.451600 0.150387 0.151720 -0.363534 0.136399 0.124332 0.132858 -0.371081 0.129535 0.128457 0.129845 -0.318873 0.123744 -0.376228 0.130756 0.124371 0.130255 -0.00000 -66.24042 -10.29049 -10.28743 -10.28662 -10.28609 -10.27570 -10.26368 -5.36668 -3.71287 -3.70959 -3.70830 -0.86279 -0.84814 -0.82600 -0.72517 -0.70620 -0.67474 -0.55716 -0.53766 -0.52427 -0.50797 -0.49642 -0.47514 -0.46934 -0.45363 -0.44866 -0.44330 -0.43046 -0.42590 -0.37414 -0.36124 -0.26215 0.06880 0.11925 0.15814 0.17242 0.19858 0.20940 0.21331 0.21705 0.22873 0.24325 0.24503 0.25246 0.26483 0.27278 0.28957 0.29260 0.29726 0.30430 0.31679 0.33797 0.36727 0.39249 0.41576 0.49950 0.52845 0.56294 0.59973 0.62206 0.63105 0.64402 0.66399 0.67221 0.69109 0.70755 0.72505 0.74866 0.78060 0.78434 0.80321 0.80974 0.85902 0.88451 0.89224 0.90563 0.92368 0.93276 0.95451 0.95869 0.97154 0.97879 0.99013 0.99330 1.00193 1.01146 1.03142 1.03516 1.04711 1.05271 1.08482 1.09823 1.11212 1.17154 1.20446 1.26541 1.29343 1.43609 1.45156 1.46499 1.47067 1.50092 1.55766 1.58673 1.62348 1.73122 1.76618 1.77177 1.79203 1.87209 1.90469 1.95957 1.97054 1.98770 2.02423 2.11951 2.14034 2.14244 2.15614 2.16289 2.16555 2.17681 2.18672 2.19382 2.19786 2.20686 2.21691 2.23679 2.26649 2.29322 2.31759 2.33251 2.42384 2.43081 2.47035 2.47625 2.47956 2.51355 2.52896 2.53262 2.62326 2.65221 2.68959 2.70674 2.71825 2.73240 2.78708 2.82979 2.83304 2.87896 2.88545 2.89725 2.95148 2.96016 2.96159 2.97650 2.97827 2.98901 3.28199 3.30126 3.30598 3.37599 3.38608 3.47334 3.49023 3.49443 3.54032 3.55412 3.55894 3.57829 3.62574 3.62964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si C H H C H H C H H H C H H H C H C H H H 0.453142 -0.439320 0.146317 0.135566 -0.441003 0.143308 0.144156 -0.364068 0.137093 0.124933 0.121718 -0.367744 0.128415 0.132661 0.123376 -0.289335 0.118205 -0.365331 0.124685 0.123736 0.109490 0.00000 4.89661427e-01 2.17731409e-01 -9.93005198e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2446 0.5534 -0.2524 1.3853 -53.3598 -51.0539 -53.9355 -0.7318 -0.9405 -0.1120 -0.5767 1.7292 -1.1524 -0.7318 -0.9405 -0.1120 2.5666 0.0981 -0.2288 0.5808 -0.2815 0.4567 3.3000 1.8539 -0.4562 0.5326 -1023.7178 -608.8741 -160.1138 -0.9654 -5.0172 -0.3339 1.0031 -4.3883 -3.0144 -272.9512 -200.0969 -132.1370 -0.5624 -1.5788 -0.6393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -526.4472372 7.348E-9 2.087E-6 1.2861963,-0.2031979,-1.0829984,-0.5159795,-0.1076179,-0.6042837 C01 [X(C6H14Si1)] -0.2217844 -0.4977459 0.00983 0.000001038 0.000007082 0.000001036 0.000001109 -0.000000551 -0.000003021 -0.000001091 -0.000001491 0.000001257 -0.000005726 0.000001874 0.000003243 -0.000000575 -0.000002367 0.000003442 0.000000115 0.000000890 -0.000002401 -0.000000769 0.000000601 -0.000001731 0.000001908 -0.000002362 0.000002086 0.000000784 -0.000001544 0.000001264 0.000000007 -0.000000258 0.000003177 -0.000000548 -0.000000257 0.000002366 0.000000087 -0.000001614 -0.000002988 0.000000066 0.000000518 -0.000000321 0.000000913 -0.000000347 -0.000000402 0.000000219 -0.000000053 0.000001127 0.000005207 -0.000001649 0.000001293 -0.000001039 0.000000591 -0.000001858 -0.000003060 0.000004137 -0.000001438 -0.000000135 -0.000001027 -0.000002193 0.000001087 -0.000001445 -0.000001679 0.000000403 -0.000000729 -0.000002260 100.1497 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-1.8565,-.4171,.2214;-.777,-1.9598,.3017;.1886,-1.6634,.7266;-1.2227,-2.6611,1.0181;-3.7156,-.7284,.1985;-4.2084,.2173,-.0538;-4.0407,-.976,1.2166;-.558,-2.6625,-1.0494;-.0639,-1.9967,-1.7629;.0685,-3.553,-.9333;-1.5038,-2.9808,-1.4983;-4.1637,-1.8379,-.7654;-5.2505,-1.9659,-.7424;-3.8775,-1.6135,-1.7978;-3.7164,-2.8015,-.5004;-1.17,1.1473,.1404;-.0813,1.2049,.1725;-1.8722,2.476,.0369;-1.6423,3.12,.895;-1.5623,3.0229,-.8625;-2.9611,2.3708,-.0058; Gaussian 16 GINC-CALLAN-N16 ANMCGINL Title Card Required ES64L-G16RevC.01 57 C1[X(C6H14Si)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-1.8565,-.4171,.2214;-.777,-1.9598,.3017;.1886,-1.6634,.7266;-1.2227,-2.6611,1.0181;-3.7156,-.7284,.1985;-4.2084,.2173,-.0538;-4.0407,-.976,1.2166;-.558,-2.6625,-1.0494;-.0639,-1.9967,-1.7629;.0685,-3.553,-.9333;-1.5038,-2.9808,-1.4983;-4.1637,-1.8379,-.7654;-5.2505,-1.9659,-.7424;-3.8775,-1.6135,-1.7978;-3.7164,-2.8015,-.5004;-1.17,1.1473,.1404;-.0813,1.2049,.1725;-1.8722,2.476,.0369;-1.6423,3.12,.895;-1.5623,3.0229,-.8625;-2.9611,2.3708,-.0058; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 27.9769284 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 12.2500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/support/apps/rhel8/g16/l101.exe) Structure from the checkpoint file: "SiEt3_deprotonated.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 8 8 8 12 12 12 16 16 18 18 18 2 5 16 3 4 8 6 7 12 9 10 11 13 14 15 17 18 19 20 21 1.8846 1.8851 1.7103 1.0958 1.0972 1.5386 1.0958 1.097 1.5365 1.0938 1.095 1.0942 1.0946 1.0946 1.0949 1.0906 1.5064 1.0973 1.0973 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 5 5 5 13 13 14 1 1 17 16 16 16 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 18 18 18 5 16 16 3 4 8 4 8 8 6 7 12 7 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 21 20 21 21 115.4833 121.3852 123.118 107.4491 108.564 114.7073 106.1257 109.7921 109.8305 107.683 108.5563 114.4856 105.9773 110.336 109.4393 111.0407 111.0854 111.7217 107.8058 107.4554 107.5413 111.1541 111.558 111.38 107.66 107.3132 107.5673 116.5896 128.5263 114.8831 111.4876 111.3639 112.4344 106.8125 107.173 107.2673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 5 5 16 16 16 2 2 2 16 16 16 2 2 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 3 4 8 3 4 8 6 7 12 6 7 12 17 18 17 18 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 19 20 21 19 20 21 -156.4395 -42.0659 81.1942 24.858 139.2315 -97.5083 -168.6136 77.0702 -45.5204 10.064 -104.2523 133.1571 -2.0442 178.3313 179.3543 -0.2703 60.511 -179.524 -59.4366 -60.5783 59.3866 179.4741 -176.91 -56.9451 63.1423 -179.4409 -59.2666 60.9442 -57.7897 62.3846 -177.4046 58.4485 178.6228 -61.1664 119.2576 -121.5484 -1.1286 -60.3723 58.8216 179.2415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00107 0.00158 0.00231 0.00249 0.00357 0.00611 0.01510 0.01805 0.02543 0.02839 0.03955 0.04087 0.04674 0.04725 0.04769 0.04794 0.05876 0.06059 0.06597 0.06769 0.06953 0.09069 0.09841 0.11296 0.11589 0.12168 0.12333 0.12384 0.13149 0.13857 0.14765 0.15260 0.16122 0.16285 0.16437 0.16496 0.17023 0.19559 0.20909 0.29975 0.30214 0.31726 0.33268 0.33636 0.33673 0.33885 0.34051 0.34116 0.34221 0.34258 0.34317 0.34461 0.34771 0.34911 0.34994 0.35509 0.36429 Angle between quadratic step and forces= 65.64 degrees. 1 2 0.00020118 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.56137 3.56236 3.23207 2.07076 2.07335 2.90755 2.07080 2.07306 2.90350 2.06701 2.06922 2.06781 2.06847 2.06851 2.06906 2.06101 2.84675 2.07350 2.07353 2.06876 2.01556 2.11857 2.14881 1.87534 1.89480 2.00202 1.85224 1.91623 1.91690 1.87942 1.89466 1.99815 1.84965 1.92573 1.91008 1.93803 1.93881 1.94991 1.88157 1.87545 1.87695 1.94001 1.94705 1.94395 1.87902 1.87297 1.87740 2.03487 2.24321 2.00509 1.94583 1.94367 1.96235 1.86423 1.87052 1.87217 -2.73038 -0.73419 1.41711 0.43385 2.43005 -1.70184 -2.94286 1.34513 -0.79448 0.17565 -1.81955 2.32403 -0.03568 3.11247 3.13032 -0.00472 1.05612 -3.13329 -1.03736 -1.05729 1.03649 3.13241 -3.08766 -0.99388 1.10204 -3.13183 -1.03440 1.06368 -1.00862 1.08882 -3.09630 1.02012 3.11756 -1.06756 2.08144 -2.12142 -0.01970 -1.05370 1.02663 3.12835 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00012 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00009 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00016 0.00014 0.00002 0.00009 -0.00015 0.00005 0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00008 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00034 0.00032 0.00023 0.00028 0.00026 0.00017 -0.00006 -0.00010 -0.00007 0.00001 -0.00003 -0.00000 0.00012 0.00009 0.00005 0.00002 0.00012 0.00012 0.00012 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00006 -0.00006 -0.00010 -0.00009 -0.00009 3.56138 3.56237 3.23206 2.07075 2.07336 2.90755 2.07080 2.07305 2.90351 2.06701 2.06922 2.06781 2.06847 2.06851 2.06906 2.06100 2.84677 2.07350 2.07352 2.06876 2.01540 2.11871 2.14884 1.87543 1.89465 2.00207 1.85225 1.91624 1.91690 1.87946 1.89467 1.99811 1.84967 1.92572 1.91007 1.93803 1.93880 1.94990 1.88157 1.87545 1.87696 1.94000 1.94705 1.94394 1.87903 1.87297 1.87741 2.03494 2.24313 2.00510 1.94582 1.94366 1.96234 1.86424 1.87053 1.87217 -2.73004 -0.73387 1.41734 0.43413 2.43030 -1.70167 -2.94292 1.34503 -0.79455 0.17566 -1.81958 2.32403 -0.03556 3.11256 3.13037 -0.00469 1.05624 -3.13316 -1.03724 -1.05733 1.03646 3.13238 -3.08770 -0.99392 1.10200 -3.13184 -1.03440 1.06367 -1.00862 1.08882 -3.09629 1.02013 3.11757 -1.06754 2.08137 -2.12148 -0.01976 -1.05379 1.02654 3.12827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000893 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.599583e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 8 8 8 12 12 12 16 16 18 18 18 2 5 16 3 4 8 6 7 12 9 10 11 13 14 15 17 18 19 20 21 1.8846 1.8851 1.7103 1.0958 1.0972 1.5386 1.0958 1.097 1.5365 1.0938 1.095 1.0942 1.0946 1.0946 1.0949 1.0906 1.5064 1.0973 1.0973 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 2 2 2 9 9 10 5 5 5 13 13 14 1 1 17 16 16 16 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 18 18 18 5 16 16 3 4 8 4 8 8 6 7 12 7 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 21 20 21 21 115.4833 121.3852 123.118 107.4491 108.564 114.7073 106.1257 109.7921 109.8305 107.683 108.5563 114.4856 105.9773 110.336 109.4393 111.0407 111.0854 111.7217 107.8058 107.4554 107.5413 111.1541 111.558 111.38 107.66 107.3132 107.5673 116.5896 128.5263 114.8831 111.4876 111.3639 112.4344 106.8125 107.173 107.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5 5 5 16 16 16 2 2 2 16 16 16 2 2 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 16 16 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 18 18 18 18 18 3 4 8 3 4 8 6 7 12 6 7 12 17 18 17 18 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 19 20 21 19 20 -156.4395 -42.0659 81.1942 24.858 139.2315 -97.5083 -168.6136 77.0702 -45.5204 10.064 -104.2523 133.1571 -2.0442 178.3313 179.3543 -0.2703 60.511 -179.524 -59.4366 -60.5783 59.3866 179.4741 -176.91 -56.9451 63.1423 -179.4409 -59.2666 60.9442 -57.7897 62.3846 -177.4046 58.4485 178.6228 -61.1664 119.2576 -121.5484 -1.1286 -60.3723 58.8216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0112760860 0.000000 1.884596 0.000000 2.447647 1.095799 0.000000 2.464154 1.097169 1.752829 0.000000 1.885121 3.187862 4.049200 3.259069 0.000000 2.451420 4.079273 4.845564 4.283494 1.095822 0.000000 2.464417 3.529377 4.312712 3.289350 1.097015 1.751016 0.000000 2.888432 1.538610 2.170228 2.171739 3.907527 4.754975 4.484225 0.000000 3.105782 2.184541 2.524296 3.085118 4.334830 4.999935 5.072852 1.093816 0.000000 3.856562 2.185982 2.518043 2.504114 4.855811 5.768905 5.305490 1.094983 1.768592 0.000000 3.107199 2.193373 3.090330 2.552155 3.584002 4.430520 4.222097 1.094239 1.764040 1.765953 0.000000 2.883634 3.552938 4.604245 3.536634 1.536467 2.175272 2.164737 3.709715 4.222423 4.569617 2.986463 0.000000 3.853186 4.593784 5.642149 4.450377 2.184651 2.515240 2.506259 4.753903 5.286187 5.554035 3.954725 1.094589 0.000000 3.097233 3.760461 4.786270 4.009312 2.189713 2.550000 3.085376 3.560874 3.833010 4.481080 2.755735 1.094606 1.767271 0.000000 3.108931 3.161031 4.248546 2.923019 2.187712 3.090993 2.526974 3.208806 3.947466 3.882994 2.433892 1.094897 1.763586 1.766473 0.000000 1.710336 3.135961 3.176323 3.908596 3.162610 3.183525 3.729312 4.037898 3.837991 4.977905 4.454015 4.323664 5.207927 4.325422 4.742132 0.000000 2.405118 3.242786 2.933704 4.118716 4.116619 4.249644 4.639301 4.083733 3.741086 4.887017 4.726016 5.177239 6.132850 5.122141 5.451389 1.090637 0.000000 2.899015 4.576646 4.675135 5.270156 3.700349 3.250830 4.243864 5.414008 5.149174 6.407560 5.680652 4.950150 5.634801 4.910317 5.616182 1.506437 2.200333 0.000000 3.607061 5.187014 5.124579 5.797663 4.426548 3.988889 4.757449 6.196300 5.977974 7.127355 6.554985 5.804741 6.447272 5.886719 6.427547 2.164314 2.574198 1.097251 0.000000 3.618706 5.176802 5.249002 5.996676 4.453643 3.940469 5.143564 5.776484 5.315309 6.775533 6.037635 5.513971 6.205306 5.266048 6.220512 2.162787 2.563163 1.097263 1.761937 0.000000 3.007367 4.859939 5.170258 5.421330 3.196343 2.489206 3.723080 5.674389 5.527782 6.717954 5.743881 4.442600 4.959027 4.463884 5.250546 2.174057 3.111946 1.094739 1.764013 1.765093 0.000000 C6H14Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.1497 AuxInfo=1/0/N:18,8,12,16,2,5,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:21nSi3CHHCHHCHHHCHHHC3HCHHH/rB:s1;s2;s2;s1;s5;s5;s2;s8;s8;s8;s5;s12;s12;s12;s1;s16;s16;s18;s18;s18;/rC:-.2243,-.1742,-.306;1.2808,-1.267,-.6095;.9154,-2.2424,-.9496;1.854,-.8477,-1.4458;.0908,1.6824,-.3915;-.7984,2.1893,-.0002;.166,1.9756,-1.4459;2.1984,-1.4513,.6117;1.6597,-1.9193,1.4407;3.0557,-2.0874,.3679;2.5894,-.4951,.9725;1.3465,2.1505,.3601;1.4715,3.2352,.2833;1.2967,1.8964,1.4237;2.2514,1.6885,-.048;-1.7549,-.8466,.0552;-1.8196,-1.9352,.0661;-3.0461,-.1318,.3573;-3.8248,-.3821,-.3742;-3.4362,-.4111,1.3441;-2.9328,.957,.3489; 2.3224337 1.4448282 0.9921846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 172 RedAO= T EigKep= 7.40D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -526.447237210503 -526.447237211 1 5.239784494495e+02 -1.971907501352e+03 5.542902123051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589862165 LenY= 8589829683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6238 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=256055219. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.79D-15 1.52D-09 XBig12= 5.27D+01 4.93D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.79D-15 1.52D-09 XBig12= 2.77D+00 3.63D-01. 63 vectors produced by pass 2 Test12= 6.79D-15 1.52D-09 XBig12= 6.00D-02 4.72D-02. 63 vectors produced by pass 3 Test12= 6.79D-15 1.52D-09 XBig12= 5.72D-04 4.30D-03. 63 vectors produced by pass 4 Test12= 6.79D-15 1.52D-09 XBig12= 3.45D-06 2.41D-04. 63 vectors produced by pass 5 Test12= 6.79D-15 1.52D-09 XBig12= 1.37D-08 1.25D-05. 41 vectors produced by pass 6 Test12= 6.79D-15 1.52D-09 XBig12= 5.91D-11 7.33D-07. 3 vectors produced by pass 7 Test12= 6.79D-15 1.52D-09 XBig12= 2.26D-13 4.42D-08. 2 vectors produced by pass 8 Test12= 6.79D-15 1.52D-09 XBig12= 7.22D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 424 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.803 6.197 87.626 -4.242 -1.297 73.297 111.683 8.932 90.117 -6.098 -2.184 83.775 (Enter /home/support/apps/rhel8/g16/l716.exe) PT471.100S Mon Sep 8 23:45:12 2025 -66.24042 -10.29049 -10.28743 -10.28662 -10.28609 -10.27570 -10.26368 -5.36668 -3.71287 -3.70959 -3.70830 -0.86279 -0.84814 -0.82600 -0.72517 -0.70620 -0.67474 -0.55716 -0.53766 -0.52427 -0.50797 -0.49642 -0.47514 -0.46934 -0.45363 -0.44866 -0.44330 -0.43046 -0.42590 -0.37414 -0.36124 -0.26215 0.06880 0.11925 0.15814 0.17242 0.19858 0.20940 0.21331 0.21705 0.22873 0.24325 0.24503 0.25246 0.26483 0.27278 0.28957 0.29260 0.29726 0.30430 0.31679 0.33797 0.36727 0.39249 0.41576 0.49950 0.52845 0.56294 0.59973 0.62206 0.63105 0.64402 0.66399 0.67221 0.69109 0.70755 0.72505 0.74866 0.78060 0.78434 0.80321 0.80974 0.85902 0.88451 0.89224 0.90563 0.92368 0.93276 0.95451 0.95869 0.97154 0.97879 0.99013 0.99330 1.00193 1.01146 1.03142 1.03516 1.04711 1.05271 1.08482 1.09823 1.11212 1.17154 1.20446 1.26541 1.29343 1.43609 1.45156 1.46499 1.47067 1.50092 1.55766 1.58673 1.62348 1.73122 1.76618 1.77177 1.79203 1.87209 1.90469 1.95957 1.97054 1.98770 2.02423 2.11951 2.14034 2.14244 2.15614 2.16289 2.16555 2.17681 2.18672 2.19382 2.19786 2.20686 2.21691 2.23679 2.26649 2.29322 2.31759 2.33251 2.42384 2.43081 2.47035 2.47625 2.47956 2.51355 2.52896 2.53262 2.62326 2.65221 2.68959 2.70674 2.71825 2.73240 2.78708 2.82979 2.83304 2.87896 2.88545 2.89725 2.95148 2.96016 2.96159 2.97650 2.97827 2.98900 3.28199 3.30126 3.30598 3.37599 3.38608 3.47334 3.49023 3.49443 3.54032 3.55412 3.55894 3.57829 3.62574 3.62964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si C H H C H H C H H H C H H H C H C H H H 0.453142 -0.439319 0.146317 0.135566 -0.441003 0.143308 0.144156 -0.364068 0.137093 0.124933 0.121718 -0.367744 0.128415 0.132661 0.123376 -0.289336 0.118205 -0.365331 0.124685 0.123736 0.109491 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 8 12 16 18 Si C C C C C C 0.453142 -0.157437 -0.153539 0.019676 0.016708 -0.171131 -0.007420 0.00000 4.89662531e-01 2.17732244e-01 -9.93007164e-02 1.14803275e+02 6.19660246e+00 8.76256450e+01 -4.24245209e+00 -1.29650474e+00 7.32972458e+01 -7.9475 -2.3163 -0.0021 -0.0016 0.0017 8.0899 50.4699 59.4789 109.1177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4181 59.4261 109.1051 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