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)] RSOGGA11X 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq SOGGA11X/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/SOGGA11X/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq SOGGA11X/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=-65,140=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=-65/1,2,3 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) -0.01501 0.00604 0.01177 0.01347 0.01369 0.01793 0.01983 0.01987 0.02199 0.02214 0.02405 0.02788 0.03077 0.03397 0.05644 0.05841 0.06541 0.06778 0.07143 0.10408 0.10593 0.11010 0.11301 0.11312 0.11730 0.13307 0.14871 0.15085 0.17151 0.18482 0.22950 0.24170 0.31209 0.33467 0.38326 0.38458 0.38679 0.38890 0.38903 0.38932 0.39114 0.39170 0.39296 0.40033 0.40157 0.43835 0.48961 0.56189 A24 D44 D38 D54 D50 1 0.32639 -0.29315 0.29315 0.24013 -0.24013 D49 D53 D48 D42 D33 1 2 0.00011659 0.00000002 0.00000019 0.00000018 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 2.86179 3.07792 2.05090 2.69648 3.07792 2.05090 2.69648 2.04759 2.60478 2.05109 2.71780 2.05315 2.91506 2.91506 2.04826 2.58213 2.05030 2.04826 2.58213 2.05030 2.00929 2.07108 1.95060 2.01230 2.09381 2.00929 2.07108 1.95060 2.01230 2.09381 2.01316 2.01116 2.01316 2.01116 2.13462 2.11369 2.07054 2.09896 2.04957 1.99851 1.99851 1.98596 1.98596 1.32721 2.02485 2.08066 2.15987 2.08567 2.08623 2.11043 2.02485 2.08066 2.15987 2.08567 2.08623 2.11043 0.00000 -2.65750 2.65750 -0.00000 -0.06041 2.57979 -2.53152 0.10869 0.67569 -2.42177 -0.56129 2.62443 -2.97386 0.21186 0.06041 -2.57979 2.53152 -0.10869 -0.67569 2.42177 0.56129 -2.62443 2.97386 -0.21186 -2.60184 0.53975 2.60184 -0.53975 -0.00000 3.14159 3.14159 -0.74360 0.74360 -0.00000 2.39800 -2.39800 -2.66915 0.27843 -0.24386 2.70372 1.67880 -1.65681 2.66915 -0.27843 0.24386 -2.70372 -1.67880 1.65681 0.37066 -2.81569 -2.98086 0.11598 -0.37066 2.81569 2.98086 -0.11598 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00006 0.00003 0.00002 0.00007 0.00003 0.00002 0.00007 0.00002 0.00001 0.00002 0.00008 0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00024 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00005 0.00006 0.00009 0.00012 0.00006 0.00009 0.00013 0.00017 0.00001 0.00000 -0.00005 -0.00006 -0.00009 -0.00012 -0.00006 -0.00009 -0.00013 -0.00017 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 -0.00007 0.00024 -0.00022 0.00010 -0.00014 0.00018 0.00007 -0.00024 0.00022 -0.00010 0.00014 -0.00018 -0.00021 -0.00025 0.00013 0.00009 0.00021 0.00025 -0.00013 -0.00009 -0.00016 0.00016 -0.00001 0.00008 0.00016 -0.00001 0.00008 -0.00001 0.00001 -0.00001 0.00010 -0.00001 -0.00015 -0.00015 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00003 -0.00007 -0.00004 0.00000 0.00006 0.00003 -0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00015 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00005 0.00008 0.00016 -0.00009 -0.00030 -0.00014 -0.00035 -0.00004 -0.00025 0.00003 -0.00005 -0.00008 -0.00016 0.00009 0.00030 0.00014 0.00035 0.00004 0.00025 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 -0.00000 -0.00009 0.00009 -0.00000 -0.00009 0.00009 0.00009 0.00011 -0.00000 0.00002 0.00004 0.00006 -0.00009 -0.00011 0.00000 -0.00002 -0.00004 -0.00006 0.00002 0.00023 0.00004 0.00025 -0.00002 -0.00023 -0.00004 -0.00025 -0.00023 0.00018 0.00001 0.00015 0.00018 0.00001 0.00015 0.00001 0.00003 0.00001 0.00018 0.00001 -0.00020 -0.00020 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00009 -0.00000 -0.00007 -0.00005 0.00001 0.00009 -0.00000 -0.00007 -0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00009 -0.00004 -0.00004 -0.00003 -0.00003 0.00040 -0.00003 0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00007 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00005 0.00004 0.00013 0.00022 -0.00000 -0.00017 -0.00009 -0.00026 0.00009 -0.00008 0.00005 -0.00004 -0.00013 -0.00022 0.00000 0.00017 0.00009 0.00026 -0.00009 0.00008 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 -0.00022 0.00022 0.00000 -0.00022 0.00022 0.00001 0.00035 -0.00022 0.00012 -0.00010 0.00024 -0.00001 -0.00035 0.00022 -0.00012 0.00010 -0.00024 -0.00019 -0.00002 0.00017 0.00034 0.00019 0.00002 -0.00017 -0.00034 2.86157 3.07810 2.05091 2.69662 3.07810 2.05091 2.69662 2.04760 2.60480 2.05110 2.71798 2.05317 2.91487 2.91487 2.04827 2.58209 2.05030 2.04827 2.58209 2.05030 2.00930 2.07117 1.95059 2.01223 2.09376 2.00930 2.07117 1.95059 2.01223 2.09376 2.01320 2.01113 2.01320 2.01113 2.13465 2.11371 2.07051 2.09896 2.04948 1.99846 1.99846 1.98593 1.98593 1.32760 2.02482 2.08073 2.15989 2.08566 2.08624 2.11043 2.02482 2.08073 2.15989 2.08566 2.08624 2.11043 0.00000 -2.65757 2.65757 0.00000 -0.06046 2.57983 -2.53138 0.10891 0.67568 -2.42195 -0.56138 2.62417 -2.97377 0.21178 0.06046 -2.57983 2.53138 -0.10891 -0.67568 2.42195 0.56138 -2.62417 2.97377 -0.21178 -2.60194 0.53966 2.60194 -0.53966 0.00000 3.14159 3.14159 -0.74381 0.74381 0.00000 2.39778 -2.39778 -2.66914 0.27878 -0.24408 2.70384 1.67870 -1.65657 2.66914 -0.27878 0.24408 -2.70384 -1.67870 1.65657 0.37047 -2.81571 -2.98068 0.11632 -0.37047 2.81571 2.98068 -0.11632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.000372 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.445072e-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 1.5144 1.6288 1.0853 1.4269 1.6288 1.0853 1.4269 1.0835 1.3784 1.0854 1.4382 1.0865 1.5426 1.5426 1.0839 1.3664 1.085 1.0839 1.3664 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.124 118.664 111.7609 115.2961 119.9665 115.124 118.664 111.7609 115.2961 119.9665 115.3457 115.2311 115.3457 115.2311 122.3046 121.1055 118.633 120.2615 117.4316 114.506 114.506 113.7873 113.7873 76.0434 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.2638 152.2638 0.0 -3.4614 147.8112 -145.0452 6.2274 38.7141 -138.7574 -32.1596 150.3688 -170.3897 12.1388 3.4614 -147.8112 145.0452 -6.2274 -38.7141 138.7574 32.1596 -150.3688 170.3897 -12.1388 -149.0746 30.9254 149.0746 -30.9254 0.0 180.0 180.0 -42.605 42.605 0.0 137.395 -137.395 -152.9309 15.9531 -13.9723 154.9116 96.188 -94.928 152.9309 -15.9531 13.9723 -154.9116 -96.188 94.928 21.2372 -161.3271 -170.7904 6.6452 -21.2372 161.3271 170.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.67804 -10.67630 -10.67597 -10.67563 -10.67556 -10.67173 -10.66984 -10.64466 -10.64464 -1.21031 -1.10743 -1.04635 -1.04575 -0.91690 -0.88939 -0.88059 -0.79959 -0.74927 -0.74040 -0.72466 -0.69935 -0.69871 -0.69220 -0.61018 -0.60677 -0.60163 -0.59627 -0.59404 -0.53627 -0.50677 -0.42550 -0.22425 -0.18288 -0.07923 -0.07049 -0.01281 -0.01074 0.00130 0.01122 0.01609 0.03022 0.06689 0.07133 0.08328 0.08924 0.10457 0.11267 0.12945 0.12991 0.13756 0.25188 0.26841 0.29594 0.30291 0.31459 0.37304 0.38658 0.38905 0.40394 0.42775 0.44377 0.44803 0.46166 0.51760 0.51947 0.53360 0.53537 0.53686 0.54507 0.55767 0.59046 0.67282 0.67839 0.69351 0.72374 0.73960 0.74157 0.74934 0.75856 0.76131 0.76440 0.76526 0.77174 0.79034 0.79601 0.84774 0.86934 0.87718 0.88635 0.99337 0.99590 1.12653 1.16339 1.20010 1.21770 1.22810 1.26364 1.37718 1.37781 1.38939 1.40103 1.42422 1.44145 1.46007 1.54519 1.62542 1.63422 1.65789 1.68441 1.69322 1.72569 1.78015 1.80707 1.89488 1.93233 1.95149 1.95387 1.96951 1.99255 2.00058 2.04419 2.11103 2.11630 2.13169 2.21310 2.24666 2.26686 2.28327 2.32802 2.38551 2.39929 2.43071 2.44710 2.45862 2.52760 2.54129 2.54674 2.56101 2.62617 2.69340 2.80394 2.80685 3.01041 3.03603 4.05787 4.14931 4.17464 4.17805 4.30310 4.35968 4.38996 4.52464 4.57463 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 -0.259566 -0.259566 -0.297433 0.287496 0.287496 0.289936 0.061615 0.291346 -0.319768 0.287191 -0.252109 0.285944 -0.000283 0.282076 -0.252109 0.285944 -0.000283 0.282076 1.00000 -0.3425 0.0804 0.0000 0.3518 -41.1485 -34.9057 -43.1981 2.3571 0.0000 -0.0000 -1.3977 4.8451 -3.4473 2.3571 0.0000 -0.0000 -15.0077 0.4819 -0.0000 -1.5903 5.1892 0.0000 16.0570 -5.6600 0.0000 0.0000 -266.8657 -319.6173 -285.5076 -13.0866 -0.0000 -1.8019 -0.0000 -0.0000 -0.0000 -97.0462 -89.0778 -103.0533 0.0000 0.0000 -5.1538 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:.0527,-1.2994,.7572;.0527,-1.2994,-.7572;-1.3038,-.8102,0;-.0729,-2.274,1.218;-.0729,-2.274,-1.218;-2.1185,-1.5246,0;-1.5182,.5514,0;-2.5234,.9608,0;-.3784,1.4286,0;-.5699,2.498,0;.7587,1,.9502;1.3901,1.797,1.3257;.7723,-.2748,1.4416;1.3556,-.5271,2.321;.7587,1,-.9502;1.3901,1.797,-1.3257;.7723,-.2748,-1.4416;1.3556,-.5271,-2.321; 0.000000 1.514396 0.000000 1.628764 1.628764 0.000000 1.085288 2.206102 2.267466 0.000000 2.206102 1.085288 2.267466 2.435977 0.000000 2.310388 2.310388 1.083536 2.495844 2.495844 0.000000 2.542998 2.542998 1.378389 3.399329 3.399329 2.161100 0.000000 3.509778 3.509778 2.150312 4.237040 4.237040 2.518219 1.085392 0.000000 2.863780 2.863780 2.422454 3.909700 3.909700 3.427676 1.438198 2.195408 0.000000 3.921971 3.921971 3.388655 4.950030 4.950030 4.310446 2.165313 2.485853 1.086481 0.000000 2.413159 2.949781 2.904096 3.388603 4.013953 3.943961 2.507674 3.417145 1.542584 2.216303 0.000000 3.420489 3.964223 3.976449 4.327222 5.018334 5.010058 3.430352 4.215773 2.240781 2.467934 1.083892 0.000000 1.426913 2.530323 2.583624 2.181966 3.432873 3.463606 2.829731 3.803536 2.510789 3.401266 1.366403 2.165084 0.000000 2.177029 3.430643 3.541125 2.511719 4.197211 4.295445 3.848244 4.758965 3.495512 4.271550 2.137218 2.528490 1.084971 0.000000 2.949781 2.413159 2.904096 4.013953 3.388603 3.943961 2.507674 3.417145 1.542584 2.216303 1.900339 2.492677 2.710406 3.659114 0.000000 3.964223 3.420489 3.976449 5.018334 4.327222 5.010058 3.430352 4.215773 2.240781 2.467934 2.492677 2.651430 3.511759 4.324495 1.083892 0.000000 2.530323 1.426913 2.583624 3.432873 2.181966 3.463606 2.829731 3.803536 2.510789 3.401266 2.710406 3.511759 2.883297 3.815951 1.366403 2.165084 0.000000 3.430643 2.177029 3.541125 4.197211 2.511719 4.295445 3.848244 4.758965 3.495512 4.271550 3.659114 4.324495 3.815951 4.642019 2.137218 2.528490 1.084971 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:.0399,-1.3008,.7572;.0399,-1.3008,-.7572;-1.3113,-.7971,0;-.0961,-2.274,1.218;-.0961,-2.274,-1.218;-2.1335,-1.5029,0;-1.5112,.5667,0;-2.5121,.9867,0;-.3622,1.4316,0;-.5423,2.5031,0;.7703,.991,.9502;1.4102,1.7812,1.3257;.7703,-.2839,1.4416;1.3509,-.5424,2.321;.7703,.991,-.9502;1.4102,1.7812,-1.3257;.7703,-.2839,-1.4416;1.3509,-.5424,-2.321; 2.5754912 2.2336274 2.1465977 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 5143 and IRadAn= 5 diagonalized for initial guess. : IExCor= 5143 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=120187698. 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= 9.96D-02 1.19D-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= 6.05D-03 2.07D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 2.72D-04 3.00D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 5.54D-06 4.14D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 3.21D-08 2.64D-05. 36 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.02D-10 1.34D-06. 23 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 2.52D-13 6.62D-08. 1 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 5.79D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 240 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 -0.003900392 -0.002775281 -0.002249592 -0.003900392 -0.002775281 0.002249592 0.005096945 -0.008891717 0.000000000 -0.000577337 -0.003072415 0.001399928 -0.000577337 -0.003072415 -0.001399928 -0.002495775 -0.002309280 0.000000000 -0.006477997 0.005209322 0.000000000 -0.002631789 0.001114509 -0.000000000 0.003058345 0.003154075 -0.000000000 -0.000472765 0.003436198 -0.000000000 -0.000168519 0.007162515 -0.005886248 0.001884042 0.002408969 0.001000350 0.003206915 -0.003878892 0.006584728 0.001516809 -0.000701449 0.002434541 -0.000168519 0.007162515 0.005886248 0.001884042 0.002408969 -0.001000350 0.003206915 -0.003878892 -0.006584728 0.001516809 -0.000701449 -0.002434541 0.008891717 0.003475051 10 -347.935528524 PT983.600S Fri Mar 1 13:41:17 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 0.027930 0.027930 -0.007497 0.352961 -0.032578 0.033835 0.281792 0.033835 0.281792 1.00000 -10.67964 -10.67835 -10.67802 -10.67771 -10.67561 -10.67555 -10.67313 -10.64492 -10.64490 -1.20490 -1.10402 -1.04217 -1.04174 -0.91497 -0.88703 -0.87671 -0.79596 -0.75003 -0.73908 -0.72063 -0.69710 -0.69629 -0.68885 -0.60943 -0.60663 -0.59852 -0.59404 -0.59183 -0.53774 -0.50162 -0.42496 -0.23117 -0.17908 -0.08550 -0.07078 -0.01514 -0.01195 0.00103 0.01089 0.01517 0.02736 0.06357 0.06868 0.08017 0.08562 0.10071 0.11138 0.12775 0.12935 0.13510 0.24820 0.26715 0.29000 0.29891 0.31747 0.37552 0.38593 0.38672 0.40407 0.42600 0.44353 0.44749 0.46481 0.51439 0.51467 0.53110 0.53155 0.53670 0.54815 0.55779 0.59034 0.67006 0.67708 0.69129 0.71967 0.73756 0.73970 0.74556 0.75456 0.75902 0.76276 0.76465 0.76957 0.78948 0.79330 0.84452 0.86468 0.87620 0.89488 0.99143 0.99461 1.11145 1.14761 1.19626 1.21016 1.22592 1.26287 1.36561 1.36785 1.38468 1.39367 1.42231 1.44151 1.46135 1.53884 1.61724 1.62419 1.64986 1.68125 1.68418 1.71463 1.78621 1.79496 1.88204 1.91777 1.94295 1.94556 1.96293 1.98146 1.99879 2.05384 2.09080 2.10473 2.11914 2.20686 2.22908 2.25761 2.27828 2.31880 2.36512 2.39539 2.41432 2.43978 2.45498 2.51864 2.52843 2.53866 2.55435 2.61771 2.67752 2.79328 2.79739 2.98834 3.01513 4.04169 4.14023 4.17017 4.18344 4.30218 4.35030 4.39098 4.51642 4.57634 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 -0.250959 -0.250959 -0.297735 0.287122 0.287122 0.290058 0.064395 0.293298 -0.328918 0.286462 -0.239882 0.284561 -0.015456 0.280833 -0.239882 0.284561 -0.015456 0.280833 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 113.784 3.179 132.277 0.000 -0.000 113.181 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4678 0.0943 0.0000 0.4772 -40.9515 -34.8434 -43.4199 2.3435 0.0000 0.0000 -1.2133 4.8949 -3.6816 2.3435 0.0000 0.0000 -15.3234 0.4955 0.0000 -1.7359 5.4145 0.0000 16.1717 -5.9557 -0.0000 0.0000 -267.2116 -323.2477 -293.6928 -14.2384 0.0000 -2.1028 0.0000 0.0000 -0.0000 -97.2182 -89.6446 -104.3130 0.0000 0.0000 -5.5957 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -347.9355285 7.41E-9 1.827E-5 -0.9385733,3.6757475,-2.7371742,1.6936447,0.,0. CS [SG(C3H3),X(C6H6)] -0.1844304 0.0351269 0. -0.000013083 -0.000027269 -0.000025959 -0.000013083 -0.000027269 0.000025959 -0.000005494 -0.000033574 -0.000000000 0.000004622 -0.000004284 -0.000001689 0.000004622 -0.000004284 0.000001689 -0.000005625 -0.000000385 0.000000000 -0.000031539 0.000029626 0.000000000 -0.000000933 0.000003852 0.000000000 0.000065963 0.000013026 -0.000000000 0.000004652 0.000003658 0.000000000 -0.000017510 0.000010623 -0.000045146 0.000000583 0.000002754 -0.000003868 0.000019587 0.000006684 0.000022532 -0.000007710 0.000003391 0.000008555 -0.000017510 0.000010623 0.000045146 0.000000583 0.000002754 0.000003868 0.000019587 0.000006684 -0.000022532 -0.000007710 0.000003391 -0.000008555 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:.0527,-1.2995,.7572;.0527,-1.2995,-.7572;-1.3038,-.8102,0;-.0729,-2.274,1.218;-.0729,-2.274,-1.218;-2.1185,-1.5246,0;-1.5182,.5514,0;-2.5234,.9608,0;-.3784,1.4286,0;-.5699,2.498,0;.7587,1,.9502;1.3901,1.797,1.3257;.7723,-.2748,1.4416;1.3556,-.5271,2.321;.7587,1,-.9502;1.3901,1.797,-1.3257;.7723,-.2748,-1.4416;1.3556,-.5271,-2.321; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RSOGGA11X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RSOGGA11X/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:.0527,-1.2994,.7572;.0527,-1.2994,-.7572;-1.3038,-.8102,0;-.0729,-2.274,1.218;-.0729,-2.274,-1.218;-2.1185,-1.5246,0;-1.5182,.5514,0;-2.5234,.9608,0;-.3784,1.4286,0;-.5699,2.498,0;.7587,1,.9502;1.3901,1.797,1.3257;.7723,-.2748,1.4416;1.3556,-.5271,2.321;.7587,1,-.9502;1.3901,1.797,-1.3257;.7723,-.2748,-1.4416;1.3556,-.5271,-2.321; 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 1.5144 1.6288 1.0853 1.4269 1.6288 1.0853 1.4269 1.0835 1.3784 1.0854 1.4382 1.0865 1.5426 1.5426 1.0839 1.3664 1.085 1.0839 1.3664 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.124 118.664 111.7609 115.2961 119.9665 115.124 118.664 111.7609 115.2961 119.9665 115.3457 115.2311 115.3457 115.2311 122.3046 121.1055 118.633 120.2615 117.4316 114.506 114.506 113.7873 113.7873 76.0434 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -152.2638 152.2638 0.0 -3.4614 147.8112 -145.0452 6.2274 38.7141 -138.7574 -32.1596 150.3688 -170.3897 12.1388 3.4614 -147.8112 145.0452 -6.2274 -38.7141 138.7574 32.1596 -150.3688 170.3897 -12.1388 -149.0746 30.9254 149.0746 -30.9254 0.0 180.0 180.0 -42.605 42.605 0.0 137.395 -137.395 -152.9309 15.9531 -13.9723 154.9116 96.188 -94.928 152.9309 -15.9531 13.9723 -154.9116 -96.188 94.928 21.2372 -161.3271 -170.7904 6.6452 -21.2372 161.3271 170.7904 -6.6452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01668 0.00593 0.01174 0.01313 0.01356 0.01753 0.01873 0.01958 0.02118 0.02137 0.02379 0.02855 0.03094 0.03197 0.05644 0.05782 0.06445 0.06772 0.07106 0.10322 0.10637 0.10981 0.11134 0.11187 0.11625 0.13024 0.14834 0.14930 0.17066 0.18021 0.22695 0.24154 0.30405 0.31252 0.36619 0.37058 0.37549 0.37846 0.37853 0.37906 0.38073 0.38222 0.38252 0.38332 0.38431 0.41673 0.47325 0.54104 A24 D38 D44 D50 D54 1 0.33782 0.29701 -0.29701 -0.23366 0.23366 D49 D53 D42 D48 D35 Angle between quadratic step and forces= 76.57 degrees. 1 2 0.00011589 0.00000001 0.00000002 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 2.86179 3.07792 2.05090 2.69648 3.07792 2.05090 2.69648 2.04759 2.60478 2.05109 2.71780 2.05315 2.91506 2.91506 2.04826 2.58213 2.05030 2.04826 2.58213 2.05030 2.00929 2.07108 1.95060 2.01230 2.09381 2.00929 2.07108 1.95060 2.01230 2.09381 2.01316 2.01116 2.01316 2.01116 2.13462 2.11369 2.07054 2.09896 2.04957 1.99851 1.99851 1.98596 1.98596 1.32721 2.02485 2.08066 2.15987 2.08567 2.08623 2.11043 2.02485 2.08066 2.15987 2.08567 2.08623 2.11043 0.00000 -2.65750 2.65750 -0.00000 -0.06041 2.57979 -2.53152 0.10869 0.67569 -2.42177 -0.56129 2.62443 -2.97386 0.21186 0.06041 -2.57979 2.53152 -0.10869 -0.67569 2.42177 0.56129 -2.62443 2.97386 -0.21186 -2.60184 0.53975 2.60184 -0.53975 -0.00000 3.14159 3.14159 -0.74360 0.74360 0.00000 2.39800 -2.39800 -2.66915 0.27843 -0.24386 2.70372 1.67880 -1.65681 2.66915 -0.27843 0.24386 -2.70372 -1.67880 1.65681 0.37066 -2.81569 -2.98086 0.11598 -0.37066 2.81569 2.98086 -0.11598 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00017 0.00001 0.00015 0.00017 0.00001 0.00015 0.00001 0.00003 0.00001 0.00018 0.00001 -0.00019 -0.00019 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00009 -0.00000 -0.00006 -0.00005 0.00000 0.00009 -0.00000 -0.00006 -0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00036 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00004 0.00004 0.00013 0.00021 -0.00002 -0.00019 -0.00010 -0.00028 0.00006 -0.00011 0.00004 -0.00004 -0.00013 -0.00021 0.00002 0.00019 0.00010 0.00028 -0.00006 0.00011 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 -0.00020 0.00020 -0.00000 -0.00020 0.00020 0.00003 0.00032 -0.00019 0.00010 -0.00008 0.00021 -0.00003 -0.00032 0.00019 -0.00010 0.00008 -0.00021 -0.00016 0.00002 0.00015 0.00033 0.00016 -0.00002 -0.00015 -0.00033 -0.00022 0.00017 0.00001 0.00015 0.00017 0.00001 0.00015 0.00001 0.00003 0.00001 0.00018 0.00001 -0.00019 -0.00019 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00009 -0.00000 -0.00006 -0.00005 0.00000 0.00009 -0.00000 -0.00006 -0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00036 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00004 0.00004 0.00013 0.00021 -0.00002 -0.00019 -0.00010 -0.00028 0.00006 -0.00011 0.00004 -0.00004 -0.00013 -0.00021 0.00002 0.00019 0.00010 0.00028 -0.00006 0.00011 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00000 -0.00020 0.00020 0.00003 0.00032 -0.00019 0.00010 -0.00008 0.00021 -0.00003 -0.00032 0.00019 -0.00010 0.00008 -0.00021 -0.00016 0.00002 0.00015 0.00033 0.00016 -0.00002 -0.00015 -0.00033 2.86158 3.07809 2.05091 2.69663 3.07809 2.05091 2.69663 2.04760 2.60481 2.05110 2.71798 2.05317 2.91488 2.91488 2.04827 2.58209 2.05030 2.04827 2.58209 2.05030 2.00930 2.07116 1.95060 2.01223 2.09376 2.00930 2.07116 1.95060 2.01223 2.09376 2.01320 2.01113 2.01320 2.01113 2.13465 2.11371 2.07051 2.09896 2.04949 1.99847 1.99847 1.98593 1.98593 1.32757 2.02482 2.08073 2.15989 2.08566 2.08624 2.11043 2.02482 2.08073 2.15989 2.08566 2.08624 2.11043 0.00000 -2.65756 2.65756 0.00000 -0.06045 2.57984 -2.53139 0.10890 0.67567 -2.42197 -0.56139 2.62415 -2.97380 0.21175 0.06045 -2.57984 2.53139 -0.10890 -0.67567 2.42197 0.56139 -2.62415 2.97380 -0.21175 -2.60193 0.53966 2.60193 -0.53966 0.00000 3.14159 3.14159 -0.74380 0.74380 0.00000 2.39780 -2.39780 -2.66912 0.27875 -0.24405 2.70382 1.67872 -1.65659 2.66912 -0.27875 0.24405 -2.70382 -1.67872 1.65659 0.37050 -2.81567 -2.98071 0.11631 -0.37050 2.81567 2.98071 -0.11631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.000395 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.605048e-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 1.5144 1.6288 1.0853 1.4269 1.6288 1.0853 1.4269 1.0835 1.3784 1.0854 1.4382 1.0865 1.5426 1.5426 1.0839 1.3664 1.085 1.0839 1.3664 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 115.124 118.664 111.7609 115.2961 119.9665 115.124 118.664 111.7609 115.2961 119.9665 115.3457 115.2311 115.3457 115.2311 122.3046 121.1055 118.633 120.2615 117.4316 114.506 114.506 113.7873 113.7873 76.0434 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 116.0153 119.2128 123.7517 119.5001 119.5321 120.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.2638 152.2638 0.0 -3.4614 147.8112 -145.0452 6.2274 38.7141 -138.7574 -32.1596 150.3688 -170.3897 12.1388 3.4614 -147.8112 145.0452 -6.2274 -38.7141 138.7574 32.1596 -150.3688 170.3897 -12.1388 -149.0746 30.9254 149.0746 -30.9254 0.0 180.0 180.0 -42.605 42.605 0.0 137.395 -137.395 -152.9309 15.9531 -13.9723 154.9116 96.188 -94.928 152.9309 -15.9531 13.9723 -154.9116 -96.188 94.928 21.2372 -161.3271 -170.7904 6.6452 -21.2372 161.3271 170.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 432.7478082040 18 18 12 2.25e+00 60 F 0.000000 1.514396 0.000000 1.628764 1.628764 0.000000 1.085288 2.206102 2.267466 0.000000 2.206102 1.085288 2.267466 2.435977 0.000000 2.310388 2.310388 1.083536 2.495844 2.495844 0.000000 2.542998 2.542998 1.378389 3.399329 3.399329 2.161100 0.000000 3.509778 3.509778 2.150312 4.237040 4.237040 2.518219 1.085392 0.000000 2.863780 2.863780 2.422454 3.909700 3.909700 3.427676 1.438198 2.195408 0.000000 3.921971 3.921971 3.388655 4.950030 4.950030 4.310446 2.165313 2.485853 1.086481 0.000000 2.413159 2.949781 2.904096 3.388603 4.013953 3.943961 2.507674 3.417145 1.542584 2.216303 0.000000 3.420489 3.964223 3.976449 4.327222 5.018334 5.010058 3.430352 4.215773 2.240781 2.467934 1.083892 0.000000 1.426913 2.530323 2.583624 2.181966 3.432873 3.463606 2.829731 3.803536 2.510789 3.401266 1.366403 2.165084 0.000000 2.177029 3.430643 3.541125 2.511719 4.197211 4.295445 3.848244 4.758965 3.495512 4.271550 2.137218 2.528490 1.084971 0.000000 2.949781 2.413159 2.904096 4.013953 3.388603 3.943961 2.507674 3.417145 1.542584 2.216303 1.900339 2.492677 2.710406 3.659114 0.000000 3.964223 3.420489 3.976449 5.018334 4.327222 5.010058 3.430352 4.215773 2.240781 2.467934 2.492677 2.651430 3.511759 4.324495 1.083892 0.000000 2.530323 1.426913 2.583624 3.432873 2.181966 3.463606 2.829731 3.803536 2.510789 3.401266 2.710406 3.511759 2.883297 3.815951 1.366403 2.165084 0.000000 3.430643 2.177029 3.541125 4.197211 2.511719 4.295445 3.848244 4.758965 3.495512 4.271550 3.659114 4.324495 3.815951 4.642019 2.137218 2.528490 1.084971 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:.0399,-1.3008,.7572;.0399,-1.3008,-.7572;-1.3113,-.7971,0;-.0961,-2.274,1.218;-.0961,-2.274,-1.218;-2.1335,-1.5029,0;-1.5112,.5667,0;-2.5121,.9867,0;-.3622,1.4316,0;-.5423,2.5031,0;.7703,.991,.9502;1.4102,1.7812,1.3257;.7703,-.2839,1.4416;1.3509,-.5424,2.321;.7703,.991,-.9502;1.4102,1.7812,-1.3257;.7703,-.2839,-1.4416;1.3509,-.5424,-2.321; 2.5754912 2.2336274 2.1465977 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(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 -347.935528524 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=120187698. 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= 7.44D+01 6.24D+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= 1.25D+01 7.82D-01. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.89D-01 8.42D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.41D-03 6.72D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 1.74D-05 6.06D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 5.73D-08 2.86D-05. 16 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 1.16D-10 1.15D-06. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 2.48D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 253 with 39 vectors. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT622.900S Fri Mar 1 13:41:30 2024 -10.67964 -10.67835 -10.67802 -10.67770 -10.67561 -10.67555 -10.67313 -10.64492 -10.64490 -1.20490 -1.10402 -1.04217 -1.04174 -0.91497 -0.88703 -0.87671 -0.79596 -0.75003 -0.73908 -0.72063 -0.69710 -0.69629 -0.68885 -0.60943 -0.60663 -0.59852 -0.59404 -0.59183 -0.53774 -0.50162 -0.42496 -0.23117 -0.17908 -0.08550 -0.07078 -0.01514 -0.01195 0.00103 0.01089 0.01517 0.02736 0.06357 0.06868 0.08017 0.08562 0.10071 0.11138 0.12775 0.12935 0.13510 0.24820 0.26715 0.29000 0.29891 0.31747 0.37552 0.38593 0.38672 0.40407 0.42600 0.44353 0.44749 0.46481 0.51439 0.51467 0.53110 0.53155 0.53670 0.54815 0.55779 0.59034 0.67006 0.67708 0.69129 0.71967 0.73756 0.73970 0.74556 0.75456 0.75902 0.76276 0.76465 0.76957 0.78948 0.79330 0.84452 0.86468 0.87620 0.89488 0.99143 0.99461 1.11145 1.14761 1.19626 1.21016 1.22592 1.26287 1.36561 1.36785 1.38468 1.39367 1.42231 1.44151 1.46135 1.53884 1.61724 1.62419 1.64986 1.68125 1.68418 1.71463 1.78621 1.79496 1.88204 1.91777 1.94295 1.94556 1.96293 1.98146 1.99879 2.05384 2.09080 2.10473 2.11914 2.20686 2.22908 2.25761 2.27828 2.31880 2.36512 2.39539 2.41432 2.43978 2.45498 2.51864 2.52843 2.53866 2.55435 2.61771 2.67752 2.79328 2.79739 2.98834 3.01513 4.04169 4.14023 4.17017 4.18344 4.30218 4.35030 4.39098 4.51642 4.57634 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 -0.250959 -0.250959 -0.297735 0.287122 0.287122 0.290058 0.064396 0.293298 -0.328918 0.286462 -0.239882 0.284561 -0.015456 0.280833 -0.239882 0.284561 -0.015456 0.280833 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 0.036163 0.036163 -0.007677 0.357694 -0.042456 0.044679 0.265377 0.044679 0.265377 1.00000 75.832 3.200 86.440 0.000 0.000 74.131 114.737 3.111 135.061 -0.000 0.000 113.494 -330.0824 -8.1041 0.0003 0.0005 0.0008 2.6651 2.7916 289.0140 415.7913 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' -330.0823 289.0137 415.7913 479.6011 488.7290 507.0954 529.0739 605.6748 637.0027 680.2368 729.0878 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