Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RPW6B95D3 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PW6B95D3/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5171,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3337,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3337,-.515,-2.3175; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/PW6B95D3/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PW6B95D3/6-3 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-76,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-76/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=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 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5148 1.6318 1.0804 1.4124 1.6318 1.0804 1.4124 1.0789 1.3679 1.0815 1.424 1.0814 1.5423 1.5423 1.0794 1.3611 1.0811 1.0794 1.3611 1.0811 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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.0835 118.3389 112.0428 115.0001 120.2166 115.0835 118.3389 112.0428 115.0001 120.2166 115.0392 115.2211 115.0392 115.2211 122.7009 120.9164 118.9468 120.1367 117.9977 114.854 114.854 113.8298 113.8298 73.6847 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 115.9089 118.8455 123.6428 119.6594 119.6366 120.6744 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.1024 152.1024 0.0 -3.5399 148.0012 -145.5292 6.0119 37.7824 -140.2507 -32.9257 149.0411 -171.5843 10.3825 3.5399 -148.0012 145.5292 -6.0119 -37.7824 140.2507 32.9257 -149.0411 171.5843 -10.3825 -149.1319 30.8681 149.1319 -30.8681 0.0 180.0 180.0 -41.3624 41.3624 0.0 138.6376 -138.6376 -152.3718 13.7292 -12.0041 154.0968 97.3207 -96.5783 152.3718 -13.7292 12.0041 -154.0968 -97.3207 96.5783 23.3524 -158.6353 -171.6904 6.3219 -23.3524 158.6353 171.6904 -6.3219 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|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 90 63 A' A" 90 63 A' A" 288 153 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00916 0.00529 0.01100 0.01287 0.01323 0.01609 0.01710 0.01899 0.01980 0.02092 0.02275 0.02657 0.02908 0.03147 0.05267 0.05593 0.06249 0.06493 0.06806 0.09919 0.10156 0.10484 0.10784 0.10898 0.11338 0.12487 0.14146 0.14227 0.16143 0.17341 0.21809 0.22820 0.29514 0.32008 0.36816 0.37142 0.37496 0.37548 0.37574 0.37609 0.37947 0.37978 0.38005 0.38424 0.38542 0.42060 0.46834 0.54080 A24 D44 D38 D54 D50 1 -0.32432 0.29848 -0.29848 -0.25012 0.25012 D53 D49 D42 D48 D35 1 2 0.00036249 0.00000028 0.00000470 0.00000469 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.84339 3.06989 2.04343 2.68792 3.06989 2.04343 2.68792 2.03985 2.59140 2.04367 2.71088 2.04584 2.90146 2.90146 2.04082 2.56657 2.04308 2.04082 2.56657 2.04308 2.00998 2.07554 1.94889 2.01151 2.09076 2.00998 2.07554 1.94889 2.01151 2.09076 2.01316 2.00962 2.01316 2.00962 2.13757 2.11482 2.06862 2.09975 2.04145 1.99594 1.99594 1.98355 1.98355 1.35799 2.02666 2.08020 2.16388 2.08863 2.08298 2.11075 2.02666 2.08020 2.16388 2.08863 2.08298 2.11075 0.00000 -2.66094 2.66094 -0.00000 -0.06368 2.58004 -2.52663 0.11709 0.68329 -2.41502 -0.55712 2.62775 -2.96148 0.22340 0.06368 -2.58004 2.52663 -0.11709 -0.68329 2.41502 0.55712 -2.62775 2.96148 -0.22340 -2.60457 0.53702 2.60457 -0.53702 0.00000 3.14159 3.14159 -0.76063 0.76063 0.00000 2.38096 -2.38096 -2.67050 0.30897 -0.26413 2.71534 1.66786 -1.63586 2.67050 -0.30897 0.26413 -2.71534 -1.66786 1.63586 0.34646 -2.83912 -2.97082 0.12679 -0.34646 2.83912 2.97082 -0.12679 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00044 0.00017 -0.00003 -0.00032 0.00017 -0.00003 -0.00032 -0.00002 -0.00009 0.00001 -0.00038 -0.00004 0.00038 0.00038 -0.00002 0.00012 0.00000 -0.00002 0.00012 0.00000 -0.00003 -0.00019 0.00013 -0.00006 0.00013 -0.00003 -0.00019 0.00013 -0.00006 0.00013 -0.00011 0.00003 -0.00011 0.00003 0.00007 -0.00010 0.00016 -0.00006 0.00036 0.00015 0.00015 0.00006 0.00006 -0.00135 -0.00005 -0.00015 -0.00011 0.00002 0.00007 -0.00008 -0.00005 -0.00015 -0.00011 0.00002 0.00007 -0.00008 -0.00000 0.00013 -0.00013 0.00000 0.00006 0.00005 -0.00025 -0.00026 -0.00047 -0.00065 -0.00032 -0.00051 -0.00066 -0.00084 -0.00006 -0.00005 0.00025 0.00026 0.00047 0.00065 0.00032 0.00051 0.00066 0.00084 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00073 -0.00073 0.00000 0.00073 -0.00073 0.00035 -0.00134 0.00119 -0.00050 0.00073 -0.00096 -0.00035 0.00134 -0.00119 0.00050 -0.00073 0.00096 0.00116 0.00135 -0.00066 -0.00047 -0.00116 -0.00135 0.00066 0.00047 -0.00025 -0.00004 0.00002 0.00010 -0.00004 0.00002 0.00010 0.00002 0.00011 -0.00001 0.00020 0.00002 -0.00039 -0.00039 0.00001 0.00017 -0.00001 0.00001 0.00017 -0.00001 -0.00003 0.00012 -0.00000 -0.00004 -0.00006 -0.00003 0.00012 -0.00000 -0.00004 -0.00006 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00007 -0.00014 0.00007 -0.00011 0.00005 0.00005 -0.00003 -0.00003 0.00015 -0.00004 0.00006 -0.00011 -0.00013 0.00009 0.00006 -0.00004 0.00006 -0.00011 -0.00013 0.00009 0.00006 -0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00002 0.00014 0.00017 -0.00018 -0.00059 -0.00025 -0.00066 -0.00011 -0.00052 0.00001 -0.00002 -0.00014 -0.00017 0.00018 0.00059 0.00025 0.00066 0.00011 0.00052 -0.00004 -0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00011 0.00011 -0.00000 -0.00011 0.00011 0.00061 0.00007 0.00047 -0.00007 0.00050 -0.00004 -0.00061 -0.00007 -0.00047 0.00007 -0.00050 0.00004 0.00014 0.00056 -0.00044 -0.00002 -0.00014 -0.00056 0.00044 0.00002 0.00019 0.00013 -0.00001 -0.00022 0.00013 -0.00001 -0.00022 -0.00000 0.00003 -0.00001 -0.00017 -0.00003 -0.00001 -0.00001 -0.00001 0.00029 -0.00001 -0.00001 0.00029 -0.00001 -0.00006 -0.00006 0.00013 -0.00009 0.00007 -0.00006 -0.00006 0.00013 -0.00009 0.00007 -0.00012 0.00006 -0.00012 0.00006 0.00006 -0.00003 0.00002 0.00001 0.00026 0.00020 0.00020 0.00004 0.00004 -0.00120 -0.00007 -0.00007 -0.00020 -0.00011 0.00015 -0.00002 -0.00007 -0.00007 -0.00020 -0.00011 0.00015 -0.00002 0.00000 0.00008 -0.00008 0.00000 0.00005 0.00008 -0.00011 -0.00009 -0.00064 -0.00123 -0.00057 -0.00116 -0.00077 -0.00136 -0.00005 -0.00008 0.00011 0.00009 0.00064 0.00123 0.00057 0.00116 0.00077 0.00136 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00062 -0.00062 -0.00000 0.00062 -0.00062 0.00096 -0.00127 0.00166 -0.00058 0.00123 -0.00100 -0.00096 0.00127 -0.00166 0.00058 -0.00123 0.00100 0.00130 0.00191 -0.00110 -0.00049 -0.00130 -0.00191 0.00110 0.00049 2.84358 3.07002 2.04341 2.68770 3.07002 2.04341 2.68770 2.03985 2.59143 2.04366 2.71071 2.04582 2.90145 2.90145 2.04081 2.56685 2.04308 2.04081 2.56685 2.04308 2.00992 2.07548 1.94902 2.01142 2.09083 2.00992 2.07548 1.94902 2.01142 2.09083 2.01304 2.00969 2.01304 2.00969 2.13763 2.11479 2.06863 2.09976 2.04171 1.99614 1.99614 1.98359 1.98359 1.35679 2.02658 2.08013 2.16369 2.08852 2.08313 2.11072 2.02658 2.08013 2.16369 2.08852 2.08313 2.11072 0.00000 -2.66086 2.66086 0.00000 -0.06363 2.58012 -2.52674 0.11700 0.68265 -2.41625 -0.55769 2.62659 -2.96224 0.22204 0.06363 -2.58012 2.52674 -0.11700 -0.68265 2.41625 0.55769 -2.62659 2.96224 -0.22204 -2.60454 0.53706 2.60454 -0.53706 0.00000 3.14159 3.14159 -0.76001 0.76001 0.00000 2.38158 -2.38158 -2.66954 0.30770 -0.26248 2.71476 1.66909 -1.63686 2.66954 -0.30770 0.26248 -2.71476 -1.66909 1.63686 0.34776 -2.83721 -2.97192 0.12630 -0.34776 2.83721 2.97192 -0.12630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.001579 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 7.660662e-08 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5047 1.6245 1.0813 1.4224 1.6245 1.0813 1.4224 1.0794 1.3713 1.0815 1.4345 1.0826 1.5354 1.5354 1.08 1.3582 1.0812 1.08 1.3582 1.0812 -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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1634 118.9197 111.6632 115.2509 119.7916 115.1634 118.9197 111.6632 115.2509 119.7916 115.3457 115.1429 115.3457 115.1429 122.4738 121.1704 118.5229 120.3066 116.9662 114.3589 114.3589 113.649 113.649 77.8069 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 -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 = 0.0001|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.4606 152.4606 0.0 -3.6487 147.8253 -144.7654 6.7086 39.1498 -138.3704 -31.9205 150.5592 -169.68 12.7998 3.6487 -147.8253 144.7654 -6.7086 -39.1498 138.3704 31.9205 -150.5592 169.68 -12.7998 -149.2309 30.7691 149.2309 -30.7691 0.0 180.0 180.0 -43.5809 43.5809 0.0 136.4191 -136.4191 -153.0083 17.7029 -15.1337 155.5775 95.5611 -93.7277 153.0083 -17.7029 15.1337 -155.5775 -95.5611 93.7277 19.8504 -162.6697 -170.2152 7.2647 -19.8504 162.6697 170.2152 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 0.000000 1.514766 0.000000 1.631753 1.631753 0.000000 1.080434 2.202156 2.270079 0.000000 2.202156 1.080434 2.270079 2.430840 0.000000 2.305799 2.305799 1.078856 2.494716 2.494716 0.000000 2.536894 2.536894 1.367859 3.391327 3.391327 2.151627 0.000000 3.499962 3.499962 2.135619 4.226525 4.226525 2.506463 1.081515 0.000000 2.854773 2.854773 2.405074 3.896186 3.896186 3.407179 1.424018 2.178063 0.000000 3.907910 3.907910 3.370080 4.932323 4.932323 4.290664 2.154752 2.474721 1.081373 0.000000 2.397900 2.924313 2.890179 3.372005 3.983272 3.927462 2.500551 3.411411 1.542307 2.212632 0.000000 3.400235 3.939544 3.955972 4.304282 4.987900 4.986374 3.414729 4.200587 2.235780 2.459472 1.079425 0.000000 1.412400 2.514066 2.570117 2.167532 3.411722 3.444960 2.814942 3.786439 2.501343 3.386615 1.361068 2.155353 0.000000 2.161917 3.419770 3.522112 2.496532 4.183254 4.270594 3.822219 4.727694 3.476701 4.244842 2.126670 2.512847 1.081127 0.000000 2.924313 2.397900 2.890179 3.983272 3.372005 3.927462 2.500551 3.411411 1.542307 2.212632 1.849582 2.449187 2.671007 3.618775 0.000000 3.939544 3.400235 3.955972 4.987900 4.304282 4.986374 3.414729 4.200587 2.235780 2.459472 2.449187 2.613216 3.479655 4.292628 1.079425 0.000000 2.514066 1.412400 2.570117 3.411722 2.167532 3.444960 2.814942 3.786439 2.501343 3.386615 2.671007 3.479655 2.855658 3.795367 1.361068 2.155353 0.000000 3.419770 2.161917 3.522112 4.183254 2.496532 4.270594 3.822219 4.727694 3.476701 4.244842 3.618775 4.292628 3.795367 4.635000 2.126670 2.512847 1.081127 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0558,-1.2941,.7574;.0558,-1.2941,-.7574;-1.3031,-.8017,0;-.0644,-2.2652,1.2154;-.0644,-2.2652,-1.2154;-2.1106,-1.5172,0;-1.5132,.5499,0;-2.5154,.9564,0;-.3878,1.4224,0;-.5716,2.488,0;.7681,.9894,.9248;1.3899,1.7849,1.3066;.7681,-.2753,1.4278;1.3336,-.515,2.3175;.7681,.9894,-.9248;1.3899,1.7849,-1.3066;.7681,-.2753,-1.4278;1.3336,-.515,-2.3175; 2.6062310 2.2497358 2.1815609 -10.53120 -10.52912 -10.52886 -10.52816 -10.52811 -10.52490 -10.52017 -10.49816 -10.49815 -1.13697 -1.03874 -0.98100 -0.98011 -0.86260 -0.83571 -0.82786 -0.75792 -0.70609 -0.69769 -0.68564 -0.66154 -0.66117 -0.65443 -0.57738 -0.57453 -0.56876 -0.56468 -0.56259 -0.50987 -0.48239 -0.40857 -0.23912 -0.19963 -0.10198 -0.09180 -0.03532 -0.03420 -0.02160 -0.01230 -0.00480 0.01111 0.04318 0.04734 0.05574 0.06420 0.07979 0.08267 0.10294 0.10624 0.11513 0.22914 0.24469 0.26715 0.27365 0.29017 0.33924 0.35141 0.35241 0.36465 0.39149 0.40373 0.40745 0.42241 0.47675 0.47718 0.48887 0.49374 0.49461 0.50169 0.51331 0.54676 0.62847 0.63478 0.64557 0.67479 0.68417 0.68538 0.69560 0.70512 0.70556 0.70813 0.70919 0.71813 0.73846 0.74520 0.78421 0.83273 0.83884 0.85227 0.95511 0.95701 1.08308 1.11571 1.15689 1.17410 1.17913 1.21450 1.32915 1.32942 1.34123 1.35233 1.37632 1.39131 1.40908 1.48859 1.56719 1.57657 1.59743 1.62541 1.63226 1.66422 1.71723 1.74198 1.83294 1.86583 1.88621 1.88734 1.90135 1.91925 1.93124 1.97473 2.04160 2.04577 2.06044 2.14090 2.17640 2.19622 2.20792 2.25631 2.30602 2.32448 2.35412 2.36793 2.38135 2.44569 2.45970 2.46283 2.48002 2.54107 2.60764 2.71133 2.71459 2.91664 2.94219 3.94152 4.03656 4.05988 4.06097 4.18510 4.24101 4.27061 4.40453 4.45322 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.229657 -0.229657 -0.256977 0.253358 0.253358 0.256290 0.097954 0.249520 -0.292495 0.250591 -0.215774 0.252652 0.045801 0.241179 -0.215774 0.252652 0.045801 0.241179 1.00000 -0.2943 0.0600 0.0000 0.3004 -40.6273 -34.5318 -42.5055 2.3541 0.0000 -0.0000 -1.4057 4.6897 -3.2840 2.3541 0.0000 -0.0000 -14.2795 0.4424 -0.0000 -1.5170 4.8621 0.0000 15.4893 -5.3799 0.0000 0.0000 -264.8651 -318.4702 -282.1496 -12.7413 -0.0000 -2.3485 -0.0000 -0.0000 -0.0000 -96.5744 -88.3740 -102.1265 0.0000 0.0000 -4.9762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0549,-1.2937,.7523;.0549,-1.2937,-.7523;-1.2996,-.8054,0;-.0716,-2.2642,1.2121;-.0716,-2.2642,-1.2121;-2.1106,-1.5178,0;-1.5099,.5497,0;-2.5101,.9609,0;-.3694,1.4198,0;-.5644,2.4847,0;.7487,.9985,.9642;1.38,1.7919,1.3359;.7684,-.2734,1.4402;1.352,-.5313,2.313;.7487,.9985,-.9642;1.38,1.7919,-1.3359;.7684,-.2734,-1.4402;1.352,-.5313,-2.313; 0.000000 1.504656 0.000000 1.624518 1.624518 0.000000 1.081335 2.194746 2.259486 0.000000 2.194746 1.081335 2.259486 2.424225 0.000000 2.303386 2.303386 1.079443 2.486751 2.486751 0.000000 2.532304 2.532304 1.371310 3.384646 3.384646 2.152957 0.000000 3.496926 3.496926 2.141316 4.221010 4.221010 2.510671 1.081463 0.000000 2.847713 2.847713 2.411865 3.889768 3.889768 3.414888 1.434535 2.189340 0.000000 3.902099 3.902099 3.371312 4.925938 4.925938 4.290802 2.153705 2.471396 1.082612 0.000000 2.404233 2.946528 2.894677 3.373341 4.006805 3.928959 2.496438 3.398639 1.535386 2.205222 0.000000 3.408457 3.954471 3.963729 4.309832 5.005186 4.992314 3.417511 4.196230 2.232410 2.458789 1.079953 0.000000 1.422388 2.521332 2.575588 2.172752 3.421030 3.451248 2.818167 3.787631 2.497170 3.384972 1.358168 2.156509 0.000000 2.167810 3.414653 3.529303 2.498316 4.178027 4.279333 3.835195 4.742615 3.481392 4.256656 2.126803 2.520440 1.081154 0.000000 2.946528 2.404233 2.894677 4.006805 3.373341 3.928959 2.496438 3.398639 1.535386 2.205222 1.928474 2.513753 2.720163 3.666647 0.000000 3.954471 3.408457 3.963729 5.005186 4.309832 4.992314 3.417511 4.196230 2.232410 2.458789 2.513753 2.671880 3.513753 4.325804 1.079953 0.000000 2.521332 1.422388 2.575588 3.421030 2.172752 3.451248 2.818167 3.787631 2.497170 3.384972 2.720163 3.513753 2.880342 3.806992 1.358168 2.156509 0.000000 3.414653 2.167810 3.529303 4.178027 2.498316 4.279333 3.835195 4.742615 3.481392 4.256656 3.666647 4.325804 3.806992 4.625943 2.126803 2.520440 1.081154 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.036,-1.2957,.7523;.036,-1.2957,-.7523;-1.3108,-.7865,0;-.1055,-2.2641,1.2121;-.1055,-2.2641,-1.2121;-2.1327,-1.4862,0;-1.5,.5717,0;-2.4937,.9984,0;-.3462,1.4241,0;-.5247,2.4919,0;.7652,.9854,.9642;1.4088,1.769,1.3359;.7652,-.2866,1.4402;1.3448,-.5535,2.313;.7652,.9854,-.9642;1.4088,1.769,-1.3359;.7652,-.2866,-1.4402;1.3448,-.5535,-2.313; 2.5857206 2.2562614 2.1544314 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. : IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120227530. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 1.16D-01 1.30D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 9.15D-03 3.17D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.78D-04 3.61D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 5.18D-06 4.49D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.11D-08 2.30D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 4.26D-11 7.72D-07. 11 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 7.56D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 227 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.002902411 -0.000270148 -0.002161889 -0.002902411 -0.000270148 0.002161889 0.005613248 -0.005470946 0.000000000 -0.000104446 -0.000334506 0.000150679 -0.000104446 -0.000334506 -0.000150679 -0.000115449 -0.000407193 0.000000000 -0.003925464 0.003982722 0.000000000 0.000103936 0.000016255 -0.000000000 0.002456327 -0.000023386 -0.000000000 -0.000018615 0.000404916 -0.000000000 -0.000551521 0.004566854 -0.005861446 0.000216738 0.000235602 -0.000135088 0.001411286 -0.003389912 0.003546205 -0.000126638 -0.000059073 0.000104770 -0.000551521 0.004566854 0.005861446 0.000216738 0.000235602 0.000135088 0.001411286 -0.003389912 -0.003546205 -0.000126638 -0.000059073 -0.000104770 0.005861446 0.002314151 9 -348.499637200 PT1246.400S Fri Mar 1 13:37:51 2024 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.023701 0.023701 -0.000687 0.347474 -0.041905 0.036878 0.286979 0.036878 0.286979 1.00000 -10.53206 -10.53040 -10.53011 -10.52780 -10.52569 -10.52564 -10.52422 -10.49568 -10.49566 -1.13539 -1.03720 -0.97982 -0.97880 -0.86253 -0.83578 -0.82527 -0.75706 -0.70870 -0.69730 -0.68315 -0.66139 -0.66070 -0.65290 -0.57888 -0.57494 -0.56634 -0.56381 -0.56167 -0.51349 -0.47628 -0.40999 -0.24773 -0.19203 -0.11144 -0.09133 -0.03657 -0.03465 -0.02098 -0.01192 -0.00381 0.01033 0.04149 0.04685 0.05394 0.06171 0.07649 0.08528 0.10703 0.10761 0.11554 0.22568 0.24477 0.26425 0.27153 0.29140 0.34053 0.34913 0.35391 0.36442 0.39028 0.40630 0.40632 0.42631 0.47420 0.47459 0.48809 0.49246 0.49659 0.50757 0.51893 0.54736 0.62569 0.63446 0.64355 0.67165 0.68347 0.68578 0.69218 0.70327 0.70610 0.70952 0.71065 0.72102 0.73925 0.74368 0.78515 0.83012 0.84016 0.86826 0.95534 0.95763 1.06337 1.09478 1.15541 1.16558 1.17463 1.22412 1.31743 1.31955 1.33831 1.34491 1.37570 1.39413 1.41727 1.48500 1.56073 1.57020 1.59660 1.62512 1.62748 1.65705 1.72992 1.74123 1.82316 1.85134 1.87991 1.88293 1.90262 1.91776 1.94337 2.00278 2.02409 2.04406 2.05989 2.14136 2.15577 2.19333 2.21240 2.25090 2.29140 2.32566 2.34078 2.37387 2.38271 2.44281 2.45186 2.47050 2.47880 2.54244 2.59829 2.70885 2.71221 2.91188 2.93674 3.93701 4.03062 4.06040 4.07771 4.18809 4.23107 4.27759 4.39972 4.46542 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.219125 -0.219125 -0.258516 0.253421 0.253421 0.256932 0.104251 0.252464 -0.313020 0.248991 -0.197180 0.250303 0.027292 0.239736 -0.197180 0.250303 0.027292 0.239736 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 126.955 3.714 147.105 0.000 -0.000 124.972 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4657 0.0507 -0.0000 0.4684 -40.4350 -34.5467 -42.7232 2.2992 -0.0000 0.0000 -1.2001 4.6883 -3.4882 2.2992 -0.0000 0.0000 -14.4541 0.3003 0.0000 -1.6428 5.0103 -0.0000 15.3253 -5.6174 -0.0000 0.0000 -262.7604 -320.2953 -291.4247 -13.9505 -0.0000 -2.8028 0.0000 -0.0000 0.0000 -95.7734 -88.6078 -102.8048 -0.0000 -0.0000 -5.3691 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -348.4996372 7.899E-9 1.974E-5 -0.9441357,3.5375219,-2.5933862,1.6407549,0.,0. CS [SG(C3H3),X(C6H6)] -0.1834936 0.0171222 0. -0.000002990 -0.000016160 -0.000026618 -0.000002990 -0.000016160 0.000026618 -0.000041178 0.000021427 0.000000000 -0.000010394 -0.000000419 -0.000002908 -0.000010394 -0.000000419 0.000002908 -0.000009956 0.000013614 -0.000000000 0.000006358 -0.000010615 0.000000000 0.000004578 0.000014955 0.000000000 0.000103712 0.000013095 -0.000000000 0.000015493 0.000001520 0.000000000 -0.000009499 -0.000010021 0.000026833 -0.000007425 -0.000007372 0.000024320 0.000004393 0.000014389 0.000016708 -0.000013589 -0.000007415 0.000007977 -0.000009499 -0.000010021 -0.000026833 -0.000007425 -0.000007372 -0.000024320 0.000004393 0.000014389 -0.000016708 -0.000013589 -0.000007415 -0.000007977 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0549,-1.2937,.7523;.0549,-1.2937,-.7523;-1.2996,-.8054,0;-.0716,-2.2642,1.2121;-.0716,-2.2642,-1.2121;-2.1106,-1.5178,0;-1.5099,.5497,0;-2.5101,.9609,0;-.3694,1.4198,0;-.5644,2.4847,0;.7487,.9985,.9642;1.38,1.7919,1.3359;.7684,-.2734,1.4402;1.352,-.5313,2.313;.7487,.9985,-.9642;1.38,1.7919,-1.3359;.7684,-.2734,-1.4402;1.352,-.5313,-2.313; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPW6B95D3 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0549,-1.2937,.7523;.0549,-1.2937,-.7523;-1.2996,-.8054,0;-.0716,-2.2642,1.2121;-.0716,-2.2642,-1.2121;-2.1106,-1.5178,0;-1.5099,.5497,0;-2.5101,.9609,0;-.3694,1.4198,0;-.5644,2.4847,0;.7487,.9985,.9642;1.38,1.7919,1.3359;.7684,-.2734,1.4402;1.352,-.5313,2.313;.7487,.9985,-.9642;1.38,1.7919,-1.3359;.7684,-.2734,-1.4402;1.352,-.5313,-2.313; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5047 1.6245 1.0813 1.4224 1.6245 1.0813 1.4224 1.0794 1.3713 1.0815 1.4345 1.0826 1.5354 1.5354 1.08 1.3582 1.0812 1.08 1.3582 1.0812 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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1634 118.9197 111.6632 115.2509 119.7916 115.1634 118.9197 111.6632 115.2509 119.7916 115.3457 115.1429 115.3457 115.1429 122.4738 121.1704 118.5229 120.3066 116.9662 114.3589 114.3589 113.649 113.649 77.8069 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -152.4606 152.4606 0.0 -3.6487 147.8253 -144.7654 6.7086 39.1498 -138.3704 -31.9205 150.5592 -169.68 12.7998 3.6487 -147.8253 144.7654 -6.7086 -39.1498 138.3704 31.9205 -150.5592 169.68 -12.7998 -149.2309 30.7691 149.2309 -30.7691 0.0 180.0 180.0 -43.5809 43.5809 0.0 136.4191 -136.4191 -153.0083 17.7029 -15.1337 155.5775 95.5611 -93.7277 153.0083 -17.7029 15.1337 -155.5775 -95.5611 93.7277 19.8504 -162.6697 -170.2152 7.2647 -19.8504 162.6697 170.2152 -7.2647 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|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. saddle point 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. -0.01500 0.00553 0.01130 0.01281 0.01299 0.01652 0.01737 0.01877 0.02014 0.02055 0.02281 0.02842 0.02993 0.03020 0.05380 0.05595 0.06216 0.06572 0.06888 0.09930 0.10385 0.10646 0.10688 0.10896 0.11327 0.12335 0.14246 0.14381 0.16344 0.17090 0.22364 0.23597 0.29399 0.30699 0.35948 0.36434 0.37044 0.37372 0.37407 0.37545 0.37619 0.37861 0.37865 0.37914 0.37964 0.41489 0.47234 0.54029 A24 D38 D44 D49 D53 1 -0.34297 -0.30059 0.30059 0.23359 -0.23359 D50 D54 D42 D48 D35 Angle between quadratic step and forces= 96.43 degrees. 1 2 0.00035569 0.00000026 0.00000026 0.00000017 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.84339 3.06989 2.04343 2.68792 3.06989 2.04343 2.68792 2.03985 2.59140 2.04367 2.71088 2.04584 2.90146 2.90146 2.04082 2.56657 2.04308 2.04082 2.56657 2.04308 2.00998 2.07554 1.94889 2.01151 2.09076 2.00998 2.07554 1.94889 2.01151 2.09076 2.01316 2.00962 2.01316 2.00962 2.13757 2.11482 2.06862 2.09975 2.04145 1.99594 1.99594 1.98355 1.98355 1.35799 2.02666 2.08020 2.16388 2.08863 2.08298 2.11075 2.02666 2.08020 2.16388 2.08863 2.08298 2.11075 -0.00000 -2.66094 2.66094 -0.00000 -0.06368 2.58004 -2.52663 0.11709 0.68329 -2.41502 -0.55712 2.62775 -2.96148 0.22340 0.06368 -2.58004 2.52663 -0.11709 -0.68329 2.41502 0.55712 -2.62775 2.96148 -0.22340 -2.60457 0.53702 2.60457 -0.53702 0.00000 3.14159 3.14159 -0.76063 0.76063 -0.00000 2.38096 -2.38096 -2.67050 0.30897 -0.26413 2.71534 1.66786 -1.63586 2.67050 -0.30897 0.26413 -2.71534 -1.66786 1.63586 0.34646 -2.83912 -2.97082 0.12679 -0.34646 2.83912 2.97082 -0.12679 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 0.00021 0.00012 -0.00001 -0.00024 0.00012 -0.00001 -0.00024 -0.00000 0.00003 -0.00001 -0.00018 -0.00003 -0.00003 -0.00003 -0.00001 0.00029 -0.00001 -0.00001 0.00029 -0.00001 -0.00006 -0.00007 0.00014 -0.00008 0.00007 -0.00006 -0.00007 0.00014 -0.00008 0.00007 -0.00012 0.00007 -0.00012 0.00007 0.00005 -0.00002 0.00001 0.00001 0.00026 0.00021 0.00021 0.00005 0.00005 -0.00125 -0.00008 -0.00005 -0.00019 -0.00012 0.00017 -0.00002 -0.00008 -0.00005 -0.00019 -0.00012 0.00017 -0.00002 0.00000 0.00010 -0.00010 -0.00000 0.00006 0.00007 -0.00013 -0.00012 -0.00063 -0.00117 -0.00055 -0.00109 -0.00077 -0.00131 -0.00006 -0.00007 0.00013 0.00012 0.00063 0.00117 0.00055 0.00109 0.00077 0.00131 0.00004 0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 0.00065 -0.00065 0.00000 0.00065 -0.00065 0.00078 -0.00131 0.00150 -0.00059 0.00107 -0.00102 -0.00078 0.00131 -0.00150 0.00059 -0.00107 0.00102 0.00132 0.00188 -0.00093 -0.00038 -0.00132 -0.00188 0.00093 0.00038 0.00021 0.00012 -0.00001 -0.00024 0.00012 -0.00001 -0.00024 -0.00000 0.00003 -0.00001 -0.00018 -0.00003 -0.00003 -0.00003 -0.00001 0.00029 -0.00001 -0.00001 0.00029 -0.00001 -0.00006 -0.00007 0.00014 -0.00008 0.00007 -0.00006 -0.00007 0.00014 -0.00008 0.00007 -0.00012 0.00007 -0.00012 0.00007 0.00005 -0.00002 0.00001 0.00001 0.00026 0.00021 0.00021 0.00005 0.00005 -0.00125 -0.00008 -0.00005 -0.00019 -0.00012 0.00017 -0.00002 -0.00008 -0.00005 -0.00019 -0.00012 0.00017 -0.00002 0.00000 0.00010 -0.00010 0.00000 0.00006 0.00007 -0.00013 -0.00012 -0.00063 -0.00117 -0.00055 -0.00109 -0.00077 -0.00131 -0.00006 -0.00007 0.00013 0.00012 0.00063 0.00117 0.00055 0.00109 0.00077 0.00131 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00065 -0.00065 0.00000 0.00065 -0.00065 0.00078 -0.00131 0.00150 -0.00059 0.00107 -0.00102 -0.00078 0.00131 -0.00150 0.00059 -0.00107 0.00102 0.00132 0.00188 -0.00093 -0.00038 -0.00132 -0.00188 0.00093 0.00038 2.84360 3.07001 2.04341 2.68768 3.07001 2.04341 2.68768 2.03985 2.59143 2.04366 2.71070 2.04582 2.90143 2.90143 2.04081 2.56686 2.04308 2.04081 2.56686 2.04308 2.00992 2.07547 1.94903 2.01142 2.09083 2.00992 2.07547 1.94903 2.01142 2.09083 2.01304 2.00969 2.01304 2.00969 2.13762 2.11480 2.06862 2.09976 2.04171 1.99615 1.99615 1.98360 1.98360 1.35673 2.02658 2.08014 2.16369 2.08851 2.08315 2.11072 2.02658 2.08014 2.16369 2.08851 2.08315 2.11072 0.00000 -2.66084 2.66084 0.00000 -0.06362 2.58011 -2.52676 0.11697 0.68266 -2.41619 -0.55767 2.62666 -2.96225 0.22208 0.06362 -2.58011 2.52676 -0.11697 -0.68266 2.41619 0.55767 -2.62666 2.96225 -0.22208 -2.60453 0.53706 2.60453 -0.53706 0.00000 3.14159 3.14159 -0.75998 0.75998 0.00000 2.38161 -2.38161 -2.66972 0.30766 -0.26263 2.71475 1.66893 -1.63688 2.66972 -0.30766 0.26263 -2.71475 -1.66893 1.63688 0.34778 -2.83724 -2.97175 0.12641 -0.34778 2.83724 2.97175 -0.12641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.001480 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 5.084520e-08 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 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.5047 1.6245 1.0813 1.4224 1.6245 1.0813 1.4224 1.0794 1.3713 1.0815 1.4345 1.0826 1.5354 1.5354 1.08 1.3582 1.0812 1.08 1.3582 1.0812 -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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.1634 118.9197 111.6632 115.2509 119.7916 115.1634 118.9197 111.6632 115.2509 119.7916 115.3457 115.1429 115.3457 115.1429 122.4738 121.1704 118.5229 120.3066 116.9662 114.3589 114.3589 113.649 113.649 77.8069 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 116.1188 119.1866 123.9813 119.6698 119.346 120.9368 -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 = 0.0001|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -152.4606 152.4606 0.0 -3.6487 147.8253 -144.7654 6.7086 39.1498 -138.3704 -31.9205 150.5592 -169.68 12.7998 3.6487 -147.8253 144.7654 -6.7086 -39.1498 138.3704 31.9205 -150.5592 169.68 -12.7998 -149.2309 30.7691 149.2309 -30.7691 0.0 180.0 180.0 -43.5809 43.5809 0.0 136.4191 -136.4191 -153.0083 17.7029 -15.1337 155.5775 95.5611 -93.7277 153.0083 -17.7029 15.1337 -155.5775 -95.5611 93.7277 19.8504 -162.6697 -170.2152 7.2647 -19.8504 162.6697 170.2152 -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|-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 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 434.1409368489 18 18 12 2.25e+00 60 F 0.000000 1.504656 0.000000 1.624518 1.624518 0.000000 1.081335 2.194746 2.259486 0.000000 2.194746 1.081335 2.259486 2.424225 0.000000 2.303386 2.303386 1.079443 2.486751 2.486751 0.000000 2.532304 2.532304 1.371310 3.384646 3.384646 2.152957 0.000000 3.496926 3.496926 2.141316 4.221010 4.221010 2.510671 1.081463 0.000000 2.847713 2.847713 2.411865 3.889768 3.889768 3.414888 1.434535 2.189340 0.000000 3.902099 3.902099 3.371312 4.925938 4.925938 4.290802 2.153705 2.471396 1.082612 0.000000 2.404233 2.946528 2.894677 3.373341 4.006805 3.928959 2.496438 3.398639 1.535386 2.205222 0.000000 3.408457 3.954471 3.963729 4.309832 5.005186 4.992314 3.417511 4.196230 2.232410 2.458789 1.079953 0.000000 1.422388 2.521332 2.575588 2.172752 3.421030 3.451248 2.818167 3.787631 2.497170 3.384972 1.358168 2.156509 0.000000 2.167810 3.414653 3.529303 2.498316 4.178027 4.279333 3.835195 4.742615 3.481392 4.256656 2.126803 2.520440 1.081154 0.000000 2.946528 2.404233 2.894677 4.006805 3.373341 3.928959 2.496438 3.398639 1.535386 2.205222 1.928474 2.513753 2.720163 3.666647 0.000000 3.954471 3.408457 3.963729 5.005186 4.309832 4.992314 3.417511 4.196230 2.232410 2.458789 2.513753 2.671880 3.513753 4.325804 1.079953 0.000000 2.521332 1.422388 2.575588 3.421030 2.172752 3.451248 2.818167 3.787631 2.497170 3.384972 2.720163 3.513753 2.880342 3.806992 1.358168 2.156509 0.000000 3.414653 2.167810 3.529303 4.178027 2.498316 4.279333 3.835195 4.742615 3.481392 4.256656 3.666647 4.325804 3.806992 4.625943 2.126803 2.520440 1.081154 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:.036,-1.2957,.7523;.036,-1.2957,-.7523;-1.3108,-.7865,0;-.1055,-2.2641,1.2121;-.1055,-2.2641,-1.2121;-2.1327,-1.4862,0;-1.5,.5717,0;-2.4937,.9984,0;-.3462,1.4241,0;-.5247,2.4919,0;.7652,.9854,.9642;1.4088,1.769,1.3359;.7652,-.2866,1.4402;1.3448,-.5535,2.313;.7652,.9854,-.9642;1.4088,1.769,-1.3359;.7652,-.2866,-1.4402;1.3448,-.5535,-2.313; 2.5857206 2.2562614 2.1544314 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 1 -348.499637200 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=120227530. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 9.42D+01 7.31D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 2.23D+01 1.14D+00. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 4.90D-01 9.64D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.35D-03 6.68D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.21D-05 4.51D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.45D-08 1.69D-05. 10 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 3.41D-11 9.31D-07. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 5.03D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 247 with 39 vectors. Isotropic polarizability for W= 0.000000 78.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT886.800S Fri Mar 1 13:38:09 2024 -10.53206 -10.53040 -10.53011 -10.52780 -10.52569 -10.52564 -10.52422 -10.49568 -10.49566 -1.13539 -1.03720 -0.97982 -0.97880 -0.86253 -0.83578 -0.82527 -0.75706 -0.70870 -0.69730 -0.68315 -0.66139 -0.66070 -0.65290 -0.57888 -0.57494 -0.56634 -0.56381 -0.56167 -0.51349 -0.47628 -0.40999 -0.24773 -0.19203 -0.11144 -0.09133 -0.03657 -0.03465 -0.02098 -0.01192 -0.00381 0.01033 0.04149 0.04685 0.05394 0.06171 0.07649 0.08528 0.10703 0.10761 0.11554 0.22568 0.24477 0.26425 0.27153 0.29140 0.34053 0.34913 0.35391 0.36442 0.39028 0.40630 0.40632 0.42631 0.47420 0.47459 0.48809 0.49246 0.49659 0.50757 0.51893 0.54736 0.62569 0.63446 0.64355 0.67165 0.68347 0.68578 0.69218 0.70327 0.70610 0.70952 0.71065 0.72102 0.73925 0.74368 0.78515 0.83012 0.84016 0.86826 0.95534 0.95763 1.06337 1.09478 1.15541 1.16558 1.17463 1.22412 1.31743 1.31955 1.33831 1.34491 1.37570 1.39413 1.41727 1.48500 1.56073 1.57020 1.59660 1.62512 1.62748 1.65705 1.72992 1.74123 1.82316 1.85134 1.87991 1.88293 1.90262 1.91776 1.94337 2.00278 2.02409 2.04406 2.05989 2.14136 2.15577 2.19333 2.21240 2.25090 2.29140 2.32566 2.34078 2.37387 2.38271 2.44281 2.45186 2.47050 2.47880 2.54244 2.59829 2.70885 2.71221 2.91188 2.93674 3.93701 4.03062 4.06040 4.07771 4.18809 4.23107 4.27759 4.39972 4.46542 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.219125 -0.219125 -0.258517 0.253421 0.253421 0.256932 0.104252 0.252464 -0.313020 0.248991 -0.197180 0.250303 0.027292 0.239736 -0.197180 0.250303 0.027292 0.239736 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.034296 0.034296 -0.001585 0.356716 -0.064029 0.053123 0.267029 0.053123 0.267029 1.00000 74.856 3.635 86.147 0.000 0.000 73.378 125.808 3.763 149.561 0.000 -0.000 122.821 -305.5073 -22.2348 -18.9699 -8.9867 -0.0007 -0.0005 0.0005 276.8391 404.5915 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 A'|A"|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A'|A"|A'|A'|A"|A"|A'|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A' -305.5062 276.8369 404.5915 471.2721 479.0545 491.2099 517.4145 595.3894 626.8826 668.8610 723.4726 750.8742 802.1108 844.4829 894.9999 915.6001 926.5837 931.1407 949.1273 974.1646 1002.0632 1017.3131 1077.5307 1088.2344 1102.0615 1140.2761 1164.9638 1172.4571 1188.9577 1195.6176 1277.1126 1331.6383 1344.4143 1429.7241 1452.1159 1466.9273 1539.8004 1616.5079 1632.0150 3234.9540 3252.4986 3257.5740 3265.6096 3267.7936 3268.0199 3286.2346 3286.5615 3288.7506 6.5873 4.3549 4.7168 2.3022 2.4767 5.3173 6.4674 5.3142 2.3292 5.0962 2.7619 1.5485 1.6072 2.0639 2.3669 1.8909 2.0963 2.8275 1.5322 1.5907 1.2660 1.7915 1.7837 1.4645 1.3147 1.2524 1.1486 1.0965 1.1894 1.2525 2.0770 1.2385 1.2593 2.5054 1.8599 1.9364 2.9383 5.2354 5.9083 1.0911 1.0904 1.0904 1.0909 1.0921 1.0916 1.0990 1.0970 1.0980 0.3622 0.1966 0.4549 0.3013 0.3349 0.7559 1.0201 1.1099 0.5393 1.3433 0.8517 0.5144 0.6093 0.8672 1.1170 0.9340 1.0604 1.4444 0.8132 0.8894 0.7490 1.0924 1.2202 1.0219 0.9408 0.9595 0.9184 0.8881 0.9907 1.0549 1.9959 1.2939 1.3411 3.0174 2.3107 2.4551 4.1046 8.0604 9.2718 6.7276 6.7964 6.8175 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