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 31 171 (5D, 7F) def2SVP 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RPBE1PBE def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PBE1PBE/def2SVP 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/redo/PBE1PBE/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq PBE1PBE/def2 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=43,7=101,11=2,25=1,30=1,71=2,74=-13,140=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=43,7=101,11=2,25=1,30=1,71=1,74=-13/1,2,3 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 105 75 A' A" 99 72 A' A" 288 180 435.1524578997 12 2.25e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01162 0.00636 0.01153 0.01333 0.01349 0.01709 0.01719 0.01910 0.02018 0.02194 0.02335 0.02694 0.02987 0.03189 0.05442 0.05544 0.06084 0.06403 0.06807 0.09910 0.09982 0.10386 0.10653 0.10721 0.11020 0.12429 0.14113 0.14388 0.16320 0.17400 0.22201 0.23315 0.29798 0.33232 0.38513 0.38766 0.39136 0.39170 0.39202 0.39222 0.39524 0.39559 0.39647 0.39690 0.39898 0.43212 0.48372 0.55456 A24 D44 D38 D49 D53 1 -0.34663 0.30311 -0.30311 0.23987 -0.23987 D54 D50 D48 D42 D36 1 2 0.00019450 0.00000003 0.00000149 0.00000149 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 2.83403 3.06194 2.06598 2.70759 3.06194 2.06598 2.70759 2.06256 2.60114 2.06553 2.72884 2.06737 2.89851 2.89851 2.06356 2.56665 2.06412 2.06356 2.56665 2.06412 2.01255 2.08299 1.94920 2.01420 2.08199 2.01255 2.08299 1.94920 2.01420 2.08199 2.02436 2.00633 2.02436 2.00633 2.12856 2.11380 2.06733 2.10205 2.02832 1.98565 1.98565 1.98136 1.98136 1.41752 2.03438 2.08237 2.16028 2.09103 2.08010 2.11113 2.03438 2.08237 2.16028 2.09103 2.08010 2.11113 -0.00000 -2.66103 2.66103 0.00000 -0.05940 2.57950 -2.51162 0.12728 0.70170 -2.39411 -0.54261 2.64476 -2.93959 0.24779 0.05940 -2.57950 2.51162 -0.12728 -0.70170 2.39411 0.54261 -2.64476 2.93959 -0.24779 -2.60590 0.53569 2.60590 -0.53569 -0.00000 3.14159 3.14159 -0.79123 0.79123 0.00000 2.35036 -2.35036 -2.66324 0.36394 -0.29132 2.73586 1.66195 -1.59406 2.66324 -0.36394 0.29132 -2.73586 -1.66195 1.59406 0.29633 -2.89188 -2.96842 0.12656 -0.29633 2.89188 2.96842 -0.12656 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 0.00000 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 0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00013 0.00002 -0.00003 -0.00013 -0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00016 -0.00016 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00007 0.00007 -0.00000 0.00004 -0.00003 -0.00007 0.00007 -0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00005 -0.00005 0.00004 -0.00007 0.00002 0.00005 0.00009 0.00009 0.00002 0.00002 -0.00038 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 -0.00000 0.00012 -0.00012 0.00000 0.00006 0.00003 -0.00009 -0.00011 -0.00003 -0.00001 -0.00001 0.00002 -0.00018 -0.00016 -0.00006 -0.00003 0.00009 0.00011 0.00003 0.00001 0.00001 -0.00002 0.00018 0.00016 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 0.00019 -0.00019 -0.00038 -0.00029 -0.00018 -0.00009 -0.00032 -0.00023 0.00038 0.00029 0.00018 0.00009 0.00032 0.00023 0.00024 0.00022 0.00034 0.00031 -0.00024 -0.00022 -0.00034 -0.00031 -0.00000 0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00004 -0.00002 -0.00012 0.00004 -0.00002 -0.00012 -0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00016 -0.00016 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00006 0.00002 0.00005 0.00009 0.00009 0.00002 0.00002 -0.00039 -0.00004 0.00006 -0.00001 -0.00006 0.00009 -0.00002 -0.00004 0.00006 -0.00001 -0.00006 0.00009 -0.00002 0.00000 0.00011 -0.00011 0.00000 0.00004 0.00003 -0.00009 -0.00010 -0.00005 -0.00001 -0.00003 0.00002 -0.00018 -0.00013 -0.00004 -0.00003 0.00009 0.00010 0.00005 0.00001 0.00003 -0.00002 0.00018 0.00013 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 0.00019 -0.00019 -0.00039 -0.00030 -0.00019 -0.00011 -0.00033 -0.00024 0.00039 0.00030 0.00019 0.00011 0.00033 0.00024 0.00026 0.00022 0.00035 0.00031 -0.00026 -0.00022 -0.00035 -0.00031 2.83405 3.06198 2.06596 2.70747 3.06198 2.06596 2.70747 2.06255 2.60115 2.06551 2.72876 2.06735 2.89835 2.89835 2.06354 2.56670 2.06410 2.06354 2.56670 2.06410 2.01252 2.08293 1.94927 2.01419 2.08202 2.01252 2.08293 1.94927 2.01419 2.08202 2.02435 2.00638 2.02435 2.00638 2.12852 2.11384 2.06728 2.10207 2.02837 1.98574 1.98574 1.98139 1.98139 1.41712 2.03434 2.08243 2.16027 2.09097 2.08018 2.11111 2.03434 2.08243 2.16027 2.09097 2.08018 2.11111 0.00000 -2.66092 2.66092 0.00000 -0.05936 2.57953 -2.51170 0.12718 0.70165 -2.39412 -0.54264 2.64478 -2.93976 0.24765 0.05936 -2.57953 2.51170 -0.12718 -0.70165 2.39412 0.54264 -2.64478 2.93976 -0.24765 -2.60589 0.53570 2.60589 -0.53570 0.00000 3.14159 3.14159 -0.79104 0.79104 0.00000 2.35055 -2.35055 -2.66363 0.36364 -0.29152 2.73575 1.66162 -1.59430 2.66363 -0.36364 0.29152 -2.73575 -1.66162 1.59430 0.29659 -2.89165 -2.96807 0.12687 -0.29659 2.89165 2.96807 -0.12687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001166 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.106617e-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 1.4997 1.6203 1.0933 1.4328 1.6203 1.0933 1.4328 1.0915 1.3765 1.093 1.444 1.094 1.5338 1.5338 1.092 1.3582 1.0923 1.092 1.3582 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.3104 119.3467 111.6811 115.4051 119.2891 115.3104 119.3467 111.6811 115.4051 119.2891 115.9875 114.9542 115.9875 114.9542 121.9573 121.1118 118.4495 120.4387 116.2142 113.7695 113.7695 113.5237 113.5237 81.2177 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.4659 152.4659 0.0 -3.4032 147.7945 -143.905 7.2928 40.2042 -137.1726 -31.0895 151.5337 -168.426 14.1972 3.4032 -147.7945 143.905 -7.2928 -40.2042 137.1726 31.0895 -151.5337 168.426 -14.1972 -149.3072 30.6928 149.3072 -30.6928 0.0 180.0 180.0 -45.3343 45.3343 0.0 134.6657 -134.6657 -152.5923 20.8524 -16.6916 156.753 95.2226 -91.3328 152.5923 -20.8524 16.6916 -156.753 -95.2226 91.3328 16.9785 -165.6923 -170.0779 7.2513 -16.9785 165.6923 170.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.46153 -10.45930 -10.45909 -10.45865 -10.45865 -10.45516 -10.44896 -10.42697 -10.42693 -1.14072 -1.04128 -0.97939 -0.97829 -0.86382 -0.83366 -0.82661 -0.75907 -0.70403 -0.69895 -0.69044 -0.66420 -0.66312 -0.65646 -0.58177 -0.57713 -0.57217 -0.56836 -0.56687 -0.51628 -0.48917 -0.41455 -0.25142 -0.21255 -0.11457 -0.11055 -0.06618 -0.05026 -0.04788 -0.04109 -0.02804 -0.01607 0.01604 0.01622 0.02629 0.03514 0.05203 0.06258 0.08106 0.08623 0.09118 0.16431 0.18916 0.19756 0.21889 0.24061 0.24401 0.25747 0.29392 0.29397 0.32502 0.33122 0.36322 0.36336 0.36389 0.37278 0.37955 0.41815 0.42209 0.42618 0.43885 0.47973 0.48151 0.48291 0.48946 0.50025 0.50041 0.53194 0.54698 0.55254 0.55909 0.56757 0.56802 0.57590 0.59861 0.60724 0.61130 0.63062 0.63308 0.63362 0.67165 0.67280 0.78776 0.79437 0.85816 0.87126 0.96857 1.00004 1.09675 1.11817 1.13937 1.17386 1.22329 1.27668 1.28114 1.31987 1.34480 1.38619 1.41631 1.44477 1.45329 1.47067 1.49801 1.51448 1.52171 1.60286 1.60579 1.61974 1.62317 1.64021 1.64585 1.65275 1.66775 1.68283 1.71491 1.75324 1.77004 1.78176 1.79185 1.80007 1.80315 1.81842 1.83123 1.83217 1.83733 1.88762 1.90360 1.93057 1.97586 1.97622 2.01441 2.05307 2.06662 2.09049 2.09776 2.17733 2.21537 2.22160 2.27018 2.28579 2.29113 2.32373 2.39702 2.41197 2.44531 2.48122 2.51611 2.59052 2.60564 2.61283 2.63243 2.64256 2.67014 2.67518 2.70871 2.78964 2.80003 2.93367 2.93834 2.98472 3.26605 3.29937 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 -0.093259 -0.093259 -0.172380 0.117346 0.117346 0.120960 0.280065 0.101858 -0.092635 0.112028 -0.136131 0.116501 0.225935 0.094660 -0.136131 0.116501 0.225935 0.094660 1.00000 -0.3186 0.0615 0.0000 0.3245 -41.4602 -35.2893 -43.2995 2.2786 -0.0000 -0.0000 -1.4439 4.7270 -3.2832 2.2786 -0.0000 -0.0000 -14.2802 0.4390 -0.0000 -1.5266 4.7335 0.0000 15.2565 -5.2969 0.0000 0.0000 -270.6483 -323.0359 -288.1964 -13.1042 -0.0000 -2.2865 -0.0000 -0.0000 -0.0000 -98.3603 -90.2016 -104.1277 0.0000 0.0000 -5.1379 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:.0537,-1.2965,.7499;.0537,-1.2965,-.7499;-1.2979,-.8105,0;-.0738,-2.2765,1.2172;-.0738,-2.2765,-1.2172;-2.1266,-1.5207,0;-1.5047,.5504,0;-2.5148,.9681,0;-.3529,1.4213,0;-.5593,2.4956,0;.7354,1.007,.9984;1.3738,1.8048,1.3837;.7691,-.2727,1.4521;1.3701,-.5446,2.3227;.7354,1.007,-.9984;1.3738,1.8048,-1.3837;.7691,-.2727,-1.4521;1.3701,-.5446,-2.3227; 0.000000 1.499704 0.000000 1.620310 1.620310 0.000000 1.093270 2.201423 2.264845 0.000000 2.201423 1.093270 2.264845 2.434498 0.000000 2.316576 2.316576 1.091462 2.503404 2.503404 0.000000 2.530209 2.530209 1.376464 3.394219 3.394219 2.162475 0.000000 3.505423 3.505423 2.155036 4.238867 4.238867 2.518961 1.093034 0.000000 2.848457 2.848457 2.423568 3.902986 3.902986 3.435352 1.444038 2.208900 0.000000 3.913828 3.913828 3.387570 4.948823 4.948823 4.311336 2.162815 2.481348 1.094007 0.000000 2.415027 2.970998 2.904150 3.388837 4.042920 3.946803 2.494662 3.400271 1.533827 2.211101 0.000000 3.429547 3.988986 3.986448 4.333584 5.051442 5.022582 3.431315 4.211363 2.245658 2.475644 1.091988 0.000000 1.432797 2.531446 2.582692 2.186503 3.442507 3.471520 2.820741 3.799017 2.497421 3.396645 1.358215 2.164775 0.000000 2.184515 3.426208 3.547391 2.511289 4.197130 4.309877 3.854693 4.772389 3.496885 4.284913 2.136395 2.530036 1.092286 0.000000 2.970998 2.415027 2.904150 4.042920 3.388837 3.946803 2.494662 3.400271 1.533827 2.211101 1.996710 2.591918 2.764673 3.720187 0.000000 3.988986 3.429547 3.986448 5.051442 4.333584 5.022582 3.431315 4.211363 2.245658 2.475644 2.591918 2.767354 3.566926 4.388243 1.091988 0.000000 2.531446 1.432797 2.582692 3.442507 2.186503 3.471520 2.820741 3.799017 2.497421 3.396645 2.764673 3.566926 2.904113 3.831970 1.358215 2.164775 0.000000 3.426208 2.184515 3.547391 4.197130 2.511289 4.309877 3.854693 4.772389 3.496885 4.284913 3.720187 4.388243 3.831970 4.645447 2.136395 2.530036 1.092286 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:.021,-1.2995,.7499;.021,-1.2995,-.7499;-1.3174,-.7781,0;-.1324,-2.2759,1.2172;-.1324,-2.2759,-1.2172;-2.1646,-1.4662,0;-1.4883,.5878,0;-2.4869,1.032,0;-.3138,1.428,0;-.4919,2.5074,0;.7631,.9851,.9984;1.4224,1.7658,1.3837;.7631,-.2951,1.4521;1.3567,-.5826,2.3227;.7631,.9851,-.9984;1.4224,1.7658,-1.3837;.7631,-.2951,-1.4521;1.3567,-.5826,-2.3227; 2.5587082 2.2526290 2.1206273 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 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")|(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=162305350. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.27D-01 1.44D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 2.44D-02 5.52D-02. 36 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 5.54D-04 4.46D-03. 36 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 1.01D-05 4.30D-04. 36 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 3.85D-08 2.49D-05. 36 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 7.12D-11 1.22D-06. 12 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 9.80D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 228 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 -0.005417972 0.004768652 -0.007041488 -0.005417972 0.004768652 0.007041488 0.015368202 -0.006615210 -0.000000000 -0.000619528 -0.007807326 0.003876519 -0.000619528 -0.007807326 -0.003876519 -0.006941740 -0.005780784 0.000000000 -0.000618096 0.005151025 -0.000000000 -0.007348215 0.002896521 0.000000000 0.005311716 -0.005455216 0.000000000 -0.001486739 0.008238442 -0.000000000 -0.004914135 0.004108958 -0.013629853 0.005212195 0.006292168 0.003484156 -0.000365849 -0.004919558 0.001615588 0.003962725 -0.001660282 0.006693648 -0.004914135 0.004108958 0.013629853 0.005212195 0.006292168 -0.003484156 -0.000365849 -0.004919558 -0.001615588 0.003962725 -0.001660282 -0.006693648 0.015368202 0.005654918 8 -347.362281346 PT1583.900S Fri Mar 1 10:05:08 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 0.024088 0.024088 -0.051421 0.381922 0.019393 -0.019630 0.320595 -0.019630 0.320595 1.00000 -10.46469 -10.46404 -10.46284 -10.46261 -10.45519 -10.45453 -10.45451 -10.42364 -10.42360 -1.13613 -1.03594 -0.97556 -0.97414 -0.86098 -0.83163 -0.81989 -0.75438 -0.70623 -0.69577 -0.68395 -0.66020 -0.66010 -0.65099 -0.58307 -0.57607 -0.56642 -0.56423 -0.56275 -0.52141 -0.47750 -0.41682 -0.26686 -0.19942 -0.13101 -0.11266 -0.06826 -0.05117 -0.05044 -0.04397 -0.02757 -0.01800 0.01211 0.01217 0.02200 0.03079 0.04187 0.06694 0.08263 0.08555 0.09272 0.16234 0.18743 0.20222 0.22013 0.23448 0.24382 0.25613 0.28470 0.28960 0.32232 0.32703 0.36000 0.36367 0.36910 0.37607 0.38105 0.41450 0.42448 0.43348 0.43989 0.47772 0.47781 0.47832 0.49233 0.49594 0.49728 0.52580 0.54064 0.54792 0.55859 0.56216 0.56487 0.56628 0.58890 0.60473 0.61018 0.62911 0.63851 0.64591 0.67012 0.67579 0.77080 0.78390 0.86530 0.87043 0.94450 0.99829 1.07674 1.12038 1.13152 1.18286 1.19586 1.26388 1.27393 1.31481 1.34752 1.38839 1.40928 1.44632 1.44977 1.46927 1.51022 1.51732 1.52149 1.58843 1.59255 1.61302 1.61570 1.63471 1.64271 1.65113 1.66504 1.66996 1.69651 1.74102 1.74760 1.76980 1.78196 1.79377 1.81116 1.81275 1.82251 1.82941 1.85016 1.88257 1.88954 1.91903 1.95935 1.96322 2.00677 2.03772 2.04772 2.07037 2.09394 2.15016 2.20132 2.20820 2.24072 2.24546 2.30334 2.30335 2.39825 2.40930 2.41957 2.46127 2.51800 2.55688 2.57652 2.60146 2.61645 2.62413 2.64867 2.65891 2.69846 2.76470 2.79645 2.90697 2.91066 2.96295 3.22980 3.27151 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 -0.076077 -0.076077 -0.185919 0.125152 0.125152 0.129659 0.276624 0.116114 -0.117343 0.115013 -0.115437 0.118948 0.179230 0.101109 -0.115437 0.118948 0.179230 0.101109 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 135.570 1.875 150.668 0.000 -0.000 134.336 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6665 0.0344 0.0000 0.6674 -41.1397 -35.2037 -43.6596 2.1527 0.0000 -0.0000 -1.1387 4.7972 -3.6586 2.1527 0.0000 -0.0000 -15.1945 0.1149 0.0000 -1.8005 4.9693 0.0000 15.3247 -5.6931 -0.0000 -0.0000 -267.2625 -327.3072 -307.2396 -15.4800 0.0000 -3.3780 -0.0000 0.0000 -0.0000 -97.3347 -90.9145 -105.6794 -0.0000 -0.0000 -5.6800 (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A')|(A")|(A')|(A")|(A')|(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' -347.3622813 8.57E-9 1.627E-5 -0.9279143,3.6479806,-2.7200663,1.4818553,0.,0. CS [SG(C3H3),X(C6H6)] -0.2624909 0.00662 0. 0.000012243 0.000005505 -0.000016736 0.000012243 0.000005505 0.000016736 -0.000008157 0.000010198 -0.000000000 0.000002054 0.000006536 -0.000004199 0.000002054 0.000006536 0.000004199 0.000001195 0.000009216 -0.000000000 -0.000011806 0.000007288 -0.000000000 0.000007513 0.000000137 -0.000000000 0.000068834 -0.000028839 0.000000000 0.000002822 -0.000008043 -0.000000000 -0.000050861 -0.000006449 0.000011627 0.000006448 -0.000005347 -0.000019879 0.000000466 0.000001347 -0.000016411 -0.000000550 0.000003429 -0.000005763 -0.000050861 -0.000006449 -0.000011627 0.000006448 -0.000005347 0.000019879 0.000000466 0.000001347 0.000016411 -0.000000550 0.000003429 0.000005763 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:.0537,-1.2965,.7499;.0537,-1.2965,-.7499;-1.2979,-.8105,0;-.0738,-2.2765,1.2172;-.0738,-2.2765,-1.2172;-2.1266,-1.5207,0;-1.5047,.5504,0;-2.5148,.9681,0;-.3529,1.4213,0;-.5593,2.4956,0;.7354,1.007,.9984;1.3738,1.8048,1.3837;.7691,-.2727,1.4521;1.3701,-.5446,2.3227;.7354,1.007,-.9984;1.3738,1.8048,-1.3837;.7691,-.2727,-1.4521;1.3701,-.5446,-2.3227; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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:.0537,-1.2965,.7499;.0537,-1.2965,-.7499;-1.2979,-.8105,0;-.0738,-2.2765,1.2172;-.0738,-2.2765,-1.2172;-2.1266,-1.5207,0;-1.5047,.5504,0;-2.5148,.9681,0;-.3529,1.4213,0;-.5593,2.4956,0;.7354,1.007,.9984;1.3738,1.8048,1.3837;.7691,-.2727,1.4521;1.3701,-.5446,2.3227;.7354,1.007,-.9984;1.3738,1.8048,-1.3837;.7691,-.2727,-1.4521;1.3701,-.5446,-2.3227; 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 1.4997 1.6203 1.0933 1.4328 1.6203 1.0933 1.4328 1.0915 1.3765 1.093 1.444 1.094 1.5338 1.5338 1.092 1.3582 1.0923 1.092 1.3582 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.3104 119.3467 111.6811 115.4051 119.2891 115.3104 119.3467 111.6811 115.4051 119.2891 115.9875 114.9542 115.9875 114.9542 121.9573 121.1118 118.4495 120.4387 116.2142 113.7695 113.7695 113.5237 113.5237 81.2177 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -152.4659 152.4659 0.0 -3.4032 147.7945 -143.905 7.2928 40.2042 -137.1726 -31.0895 151.5337 -168.426 14.1972 3.4032 -147.7945 143.905 -7.2928 -40.2042 137.1726 31.0895 -151.5337 168.426 -14.1972 -149.3072 30.6928 149.3072 -30.6928 0.0 180.0 180.0 -45.3343 45.3343 0.0 134.6657 -134.6657 -152.5923 20.8524 -16.6916 156.753 95.2226 -91.3328 152.5923 -20.8524 16.6916 -156.753 -95.2226 91.3328 16.9785 -165.6923 -170.0779 7.2513 -16.9785 165.6923 170.0779 -7.2513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01151 0.00623 0.01202 0.01333 0.01348 0.01595 0.01619 0.01867 0.02052 0.02105 0.02332 0.03006 0.03030 0.03117 0.05471 0.05569 0.06024 0.06469 0.06896 0.09888 0.10265 0.10472 0.10601 0.10606 0.10986 0.12121 0.14252 0.14438 0.16544 0.17191 0.22924 0.24365 0.29908 0.30417 0.35710 0.35908 0.36276 0.36470 0.36520 0.36799 0.36842 0.36963 0.36983 0.37049 0.37078 0.41761 0.48523 0.55011 A24 D44 D38 D53 D49 1 -0.34772 0.30119 -0.30119 -0.23963 0.23963 D54 D50 D48 D42 D36 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00020589 0.00000003 0.00000003 0.00000001 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 2.83403 3.06194 2.06598 2.70759 3.06194 2.06598 2.70759 2.06256 2.60114 2.06553 2.72884 2.06737 2.89851 2.89851 2.06356 2.56665 2.06412 2.06356 2.56665 2.06412 2.01255 2.08299 1.94920 2.01420 2.08199 2.01255 2.08299 1.94920 2.01420 2.08199 2.02436 2.00633 2.02436 2.00633 2.12856 2.11380 2.06733 2.10205 2.02832 1.98565 1.98565 1.98136 1.98136 1.41752 2.03438 2.08237 2.16028 2.09103 2.08010 2.11113 2.03438 2.08237 2.16028 2.09103 2.08010 2.11113 -0.00000 -2.66103 2.66103 -0.00000 -0.05940 2.57950 -2.51162 0.12728 0.70170 -2.39411 -0.54261 2.64476 -2.93959 0.24779 0.05940 -2.57950 2.51162 -0.12728 -0.70170 2.39411 0.54261 -2.64476 2.93959 -0.24779 -2.60590 0.53569 2.60590 -0.53569 0.00000 3.14159 3.14159 -0.79123 0.79123 -0.00000 2.35036 -2.35036 -2.66324 0.36394 -0.29132 2.73586 1.66195 -1.59406 2.66324 -0.36394 0.29132 -2.73586 -1.66195 1.59406 0.29633 -2.89188 -2.96842 0.12656 -0.29633 2.89188 2.96842 -0.12656 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 0.00000 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 0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 0.00000 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 0.00002 0.00004 -0.00002 -0.00013 0.00004 -0.00002 -0.00013 -0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00017 -0.00017 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00005 0.00009 0.00009 0.00003 0.00003 -0.00041 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 0.00000 0.00011 -0.00011 -0.00000 0.00004 0.00003 -0.00009 -0.00011 -0.00005 -0.00000 -0.00002 0.00002 -0.00018 -0.00014 -0.00004 -0.00003 0.00009 0.00011 0.00005 0.00000 0.00002 -0.00002 0.00018 0.00014 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 -0.00041 -0.00032 -0.00021 -0.00011 -0.00035 -0.00025 0.00041 0.00032 0.00021 0.00011 0.00035 0.00025 0.00027 0.00023 0.00038 0.00033 -0.00027 -0.00023 -0.00038 -0.00033 0.00002 0.00004 -0.00002 -0.00013 0.00004 -0.00002 -0.00013 -0.00002 0.00001 -0.00003 -0.00008 -0.00002 -0.00017 -0.00017 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00003 -0.00007 0.00007 -0.00001 0.00004 -0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00005 0.00009 0.00009 0.00003 0.00003 -0.00041 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 -0.00005 0.00006 -0.00001 -0.00007 0.00009 -0.00003 0.00000 0.00011 -0.00011 0.00000 0.00004 0.00003 -0.00009 -0.00011 -0.00005 -0.00000 -0.00002 0.00002 -0.00018 -0.00014 -0.00004 -0.00003 0.00009 0.00011 0.00005 0.00000 0.00002 -0.00002 0.00018 0.00014 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 0.00020 -0.00020 -0.00041 -0.00032 -0.00021 -0.00011 -0.00035 -0.00025 0.00041 0.00032 0.00021 0.00011 0.00035 0.00025 0.00027 0.00023 0.00038 0.00033 -0.00027 -0.00023 -0.00038 -0.00033 2.83405 3.06198 2.06596 2.70746 3.06198 2.06596 2.70746 2.06255 2.60115 2.06551 2.72876 2.06735 2.89834 2.89834 2.06354 2.56670 2.06410 2.06354 2.56670 2.06410 2.01252 2.08292 1.94927 2.01419 2.08203 2.01252 2.08292 1.94927 2.01419 2.08203 2.02435 2.00638 2.02435 2.00638 2.12852 2.11384 2.06727 2.10207 2.02837 1.98575 1.98575 1.98139 1.98139 1.41710 2.03434 2.08244 2.16027 2.09097 2.08019 2.11110 2.03434 2.08244 2.16027 2.09097 2.08019 2.11110 0.00000 -2.66092 2.66092 0.00000 -0.05935 2.57953 -2.51171 0.12717 0.70165 -2.39412 -0.54264 2.64478 -2.93977 0.24765 0.05935 -2.57953 2.51171 -0.12717 -0.70165 2.39412 0.54264 -2.64478 2.93977 -0.24765 -2.60589 0.53570 2.60589 -0.53570 0.00000 3.14159 3.14159 -0.79103 0.79103 0.00000 2.35056 -2.35056 -2.66365 0.36363 -0.29153 2.73575 1.66160 -1.59431 2.66365 -0.36363 0.29153 -2.73575 -1.66160 1.59431 0.29661 -2.89164 -2.96804 0.12689 -0.29661 2.89164 2.96804 -0.12689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001235 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.101419e-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 1.4997 1.6203 1.0933 1.4328 1.6203 1.0933 1.4328 1.0915 1.3765 1.093 1.444 1.094 1.5338 1.5338 1.092 1.3582 1.0923 1.092 1.3582 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.3104 119.3467 111.6811 115.4051 119.2891 115.3104 119.3467 111.6811 115.4051 119.2891 115.9875 114.9542 115.9875 114.9542 121.9573 121.1118 118.4495 120.4387 116.2142 113.7695 113.7695 113.5237 113.5237 81.2177 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 116.5617 119.3112 123.7749 119.8073 119.1808 120.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.4659 152.4659 0.0 -3.4032 147.7945 -143.905 7.2928 40.2042 -137.1726 -31.0895 151.5337 -168.426 14.1972 3.4032 -147.7945 143.905 -7.2928 -40.2042 137.1726 31.0895 -151.5337 168.426 -14.1972 -149.3072 30.6928 149.3072 -30.6928 0.0 180.0 180.0 -45.3343 45.3343 0.0 134.6657 -134.6657 -152.5923 20.8524 -16.6916 156.753 95.2226 -91.3328 152.5923 -20.8524 16.6916 -156.753 -95.2226 91.3328 16.9785 -165.6923 -170.0779 7.2513 -16.9785 165.6923 170.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 432.1798667727 18 18 12 2.25e+00 60 F 0.000000 1.499704 0.000000 1.620310 1.620310 0.000000 1.093270 2.201423 2.264845 0.000000 2.201423 1.093270 2.264845 2.434498 0.000000 2.316576 2.316576 1.091462 2.503404 2.503404 0.000000 2.530209 2.530209 1.376464 3.394219 3.394219 2.162475 0.000000 3.505423 3.505423 2.155036 4.238867 4.238867 2.518961 1.093034 0.000000 2.848457 2.848457 2.423568 3.902986 3.902986 3.435352 1.444038 2.208900 0.000000 3.913828 3.913828 3.387570 4.948823 4.948823 4.311336 2.162815 2.481348 1.094007 0.000000 2.415027 2.970998 2.904150 3.388837 4.042920 3.946803 2.494662 3.400271 1.533827 2.211101 0.000000 3.429547 3.988986 3.986448 4.333584 5.051442 5.022582 3.431315 4.211363 2.245658 2.475644 1.091988 0.000000 1.432797 2.531446 2.582692 2.186503 3.442507 3.471520 2.820741 3.799017 2.497421 3.396645 1.358215 2.164775 0.000000 2.184515 3.426208 3.547391 2.511289 4.197130 4.309877 3.854693 4.772389 3.496885 4.284913 2.136395 2.530036 1.092286 0.000000 2.970998 2.415027 2.904150 4.042920 3.388837 3.946803 2.494662 3.400271 1.533827 2.211101 1.996710 2.591918 2.764673 3.720187 0.000000 3.988986 3.429547 3.986448 5.051442 4.333584 5.022582 3.431315 4.211363 2.245658 2.475644 2.591918 2.767354 3.566926 4.388243 1.091988 0.000000 2.531446 1.432797 2.582692 3.442507 2.186503 3.471520 2.820741 3.799017 2.497421 3.396645 2.764673 3.566926 2.904113 3.831970 1.358215 2.164775 0.000000 3.426208 2.184515 3.547391 4.197130 2.511289 4.309877 3.854693 4.772389 3.496885 4.284913 3.720187 4.388243 3.831970 4.645447 2.136395 2.530036 1.092286 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:.021,-1.2995,.7499;.021,-1.2995,-.7499;-1.3174,-.7781,0;-.1324,-2.2759,1.2172;-.1324,-2.2759,-1.2172;-2.1646,-1.4662,0;-1.4883,.5878,0;-2.4869,1.032,0;-.3138,1.428,0;-.4919,2.5074,0;.7631,.9851,.9984;1.4224,1.7658,1.3837;.7631,-.2951,1.4521;1.3567,-.5826,2.3227;.7631,.9851,-.9984;1.4224,1.7658,-1.3837;.7631,-.2951,-1.4521;1.3567,-.5826,-2.3227; 2.5587082 2.2526290 2.1206273 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') 2 -347.362281346 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=162305350. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.11D-14 2.56D-09 XBig12= 1.04D+02 7.69D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.11D-14 2.56D-09 XBig12= 3.27D+01 1.39D+00. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 7.58D-01 1.20D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 4.60D-03 8.72D-03. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 1.79D-05 6.00D-04. 38 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 2.96D-08 1.90D-05. 11 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 3.41D-11 7.67D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 3.95D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 247 with 39 vectors. Isotropic polarizability for W= 0.000000 81.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT748.700S Fri Mar 1 10:05:24 2024 -10.46469 -10.46404 -10.46284 -10.46261 -10.45519 -10.45453 -10.45451 -10.42364 -10.42360 -1.13613 -1.03594 -0.97556 -0.97414 -0.86098 -0.83163 -0.81989 -0.75438 -0.70623 -0.69577 -0.68395 -0.66020 -0.66010 -0.65099 -0.58307 -0.57607 -0.56642 -0.56423 -0.56275 -0.52141 -0.47750 -0.41682 -0.26686 -0.19942 -0.13101 -0.11266 -0.06826 -0.05117 -0.05044 -0.04397 -0.02757 -0.01800 0.01211 0.01217 0.02200 0.03079 0.04187 0.06694 0.08263 0.08555 0.09272 0.16234 0.18743 0.20222 0.22013 0.23448 0.24382 0.25613 0.28470 0.28960 0.32232 0.32703 0.36000 0.36367 0.36910 0.37607 0.38105 0.41450 0.42448 0.43348 0.43989 0.47772 0.47781 0.47832 0.49233 0.49594 0.49728 0.52580 0.54064 0.54792 0.55859 0.56216 0.56487 0.56628 0.58890 0.60473 0.61018 0.62911 0.63851 0.64591 0.67012 0.67579 0.77080 0.78390 0.86530 0.87043 0.94450 0.99829 1.07674 1.12038 1.13152 1.18286 1.19586 1.26388 1.27393 1.31481 1.34752 1.38839 1.40928 1.44632 1.44977 1.46927 1.51022 1.51732 1.52149 1.58843 1.59255 1.61302 1.61570 1.63471 1.64271 1.65113 1.66504 1.66996 1.69651 1.74102 1.74760 1.76980 1.78196 1.79377 1.81116 1.81275 1.82251 1.82941 1.85016 1.88257 1.88954 1.91903 1.95935 1.96322 2.00677 2.03772 2.04772 2.07037 2.09394 2.15016 2.20132 2.20820 2.24072 2.24546 2.30334 2.30335 2.39825 2.40930 2.41957 2.46127 2.51800 2.55688 2.57652 2.60146 2.61645 2.62413 2.64867 2.65891 2.69846 2.76470 2.79645 2.90697 2.91066 2.96295 3.22980 3.27151 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 -0.076077 -0.076077 -0.185919 0.125152 0.125152 0.129659 0.276625 0.116114 -0.117343 0.115013 -0.115437 0.118948 0.179230 0.101109 -0.115437 0.118948 0.179230 0.101109 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 0.049074 0.049074 -0.056260 0.392739 -0.002330 0.003511 0.280340 0.003511 0.280340 1.00000 78.467 3.139 88.968 -0.000 -0.000 77.600 134.061 2.314 157.406 0.000 0.000 130.866 -257.9830 0.0005 0.0007 0.0008 4.8205 8.3491 11.4485 293.1196 410.5698 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' -257.9829 293.1195 410.5697 463.1303 475.2170 505.3339 524.1279 605.6870 627.8601 676.8498 742.5317 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