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)] RBHandHLYP def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BHandHLYP/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/bench/BHandHLYP/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq BHandHLYP/de 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=-3,140=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=-3/1,2,3 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 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01801 0.00373 0.01197 0.01401 0.01424 0.01818 0.01946 0.02015 0.02172 0.02330 0.02492 0.02779 0.03120 0.03305 0.05499 0.05870 0.06469 0.06652 0.07044 0.10375 0.10559 0.11061 0.11323 0.11338 0.11721 0.13479 0.14525 0.15137 0.17218 0.18456 0.22312 0.23287 0.30703 0.33173 0.38636 0.38637 0.39061 0.39062 0.39081 0.39102 0.39454 0.39498 0.39555 0.39763 0.39792 0.43405 0.48450 0.55920 A24 D38 D44 D50 D54 1 -0.32852 -0.29422 0.29422 0.23174 -0.23174 D49 D53 D42 D48 D33 1 2 0.00024298 0.00000014 0.00000044 0.00000042 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 2.86248 3.05952 2.04817 2.67265 3.05952 2.04817 2.67265 2.04610 2.59656 2.04856 2.69193 2.04939 2.90810 2.90810 2.04639 2.58300 2.04753 2.04639 2.58300 2.04753 2.00991 2.06409 1.96243 2.01372 2.09253 2.00991 2.06409 1.96243 2.01372 2.09253 2.01219 2.01626 2.01219 2.01626 2.12788 2.11332 2.06810 2.10177 2.06024 2.00946 2.00946 1.98910 1.98910 1.26259 2.02581 2.07605 2.14655 2.07830 2.09498 2.10941 2.02581 2.07605 2.14655 2.07830 2.09498 2.10941 0.00000 -2.64179 2.64179 -0.00000 -0.05386 2.57948 -2.53987 0.09347 0.65658 -2.45136 -0.57492 2.60033 -3.00902 0.16623 0.05386 -2.57948 2.53987 -0.09347 -0.65658 2.45136 0.57492 -2.60033 3.00902 -0.16623 -2.59663 0.54496 2.59663 -0.54496 0.00000 3.14159 3.14159 -0.71011 0.71011 -0.00000 2.43148 -2.43148 -2.65313 0.21676 -0.19266 2.67722 1.70915 -1.70414 2.65313 -0.21676 0.19266 -2.67722 -1.70915 1.70414 0.42468 -2.75086 -3.00843 0.09922 -0.42468 2.75086 3.00843 -0.09922 0.00009 0.00007 0.00003 0.00005 0.00007 0.00003 0.00005 0.00003 0.00012 0.00002 0.00001 0.00002 0.00013 0.00013 0.00003 0.00012 0.00002 0.00003 0.00012 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00016 0.00004 0.00002 -0.00016 0.00004 0.00002 0.00005 0.00008 0.00003 0.00001 0.00004 -0.00004 -0.00004 0.00004 0.00007 0.00003 0.00004 0.00007 0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00005 0.00005 -0.00004 0.00003 0.00004 0.00003 0.00004 -0.00009 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00016 0.00002 0.00001 -0.00008 -0.00007 0.00005 0.00002 0.00002 0.00001 -0.00008 -0.00007 0.00005 0.00002 0.00000 0.00009 -0.00009 0.00000 0.00005 -0.00002 0.00000 -0.00008 -0.00002 -0.00002 -0.00000 -0.00001 -0.00010 -0.00010 -0.00005 0.00002 -0.00000 0.00008 0.00002 0.00002 0.00000 0.00001 0.00010 0.00010 0.00004 0.00004 -0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00004 -0.00016 0.00012 -0.00008 0.00007 -0.00013 -0.00004 0.00016 -0.00012 0.00008 -0.00007 0.00013 0.00012 0.00012 -0.00008 -0.00008 -0.00012 -0.00012 0.00008 0.00008 0.00034 0.00078 0.00003 -0.00017 0.00078 0.00003 -0.00017 0.00003 0.00013 0.00001 -0.00017 0.00001 0.00051 0.00051 0.00004 0.00034 0.00002 0.00004 0.00034 0.00002 -0.00003 -0.00002 -0.00003 -0.00017 0.00012 -0.00003 -0.00002 -0.00003 -0.00017 0.00012 -0.00015 -0.00006 -0.00015 -0.00006 0.00028 -0.00013 0.00016 -0.00002 0.00015 0.00011 0.00011 -0.00002 -0.00002 -0.00058 -0.00000 -0.00022 -0.00016 0.00013 -0.00006 -0.00007 -0.00000 -0.00022 -0.00016 0.00013 -0.00006 -0.00007 0.00000 -0.00017 0.00017 -0.00000 -0.00014 0.00009 -0.00008 0.00015 -0.00041 -0.00057 -0.00041 -0.00058 -0.00028 -0.00044 0.00014 -0.00009 0.00008 -0.00015 0.00041 0.00057 0.00041 0.00058 0.00028 0.00044 -0.00010 -0.00010 0.00010 0.00010 -0.00000 0.00000 0.00000 0.00030 -0.00030 0.00000 0.00030 -0.00030 0.00091 -0.00056 0.00126 -0.00020 0.00103 -0.00044 -0.00091 0.00056 -0.00126 0.00020 -0.00103 0.00044 0.00068 0.00085 -0.00087 -0.00070 -0.00068 -0.00085 0.00087 0.00070 0.00034 0.00062 0.00007 -0.00014 0.00062 0.00007 -0.00014 0.00008 0.00021 0.00004 -0.00016 0.00005 0.00047 0.00047 0.00008 0.00042 0.00005 0.00008 0.00042 0.00005 -0.00002 -0.00003 0.00002 -0.00013 0.00008 -0.00002 -0.00003 0.00002 -0.00013 0.00008 -0.00012 -0.00002 -0.00012 -0.00002 0.00019 -0.00011 0.00010 0.00001 0.00015 0.00014 0.00014 -0.00001 -0.00001 -0.00074 0.00001 -0.00021 -0.00024 0.00006 -0.00001 -0.00004 0.00001 -0.00021 -0.00024 0.00006 -0.00001 -0.00004 0.00000 -0.00008 0.00008 0.00000 -0.00009 0.00006 -0.00008 0.00007 -0.00043 -0.00060 -0.00042 -0.00058 -0.00038 -0.00055 0.00009 -0.00006 0.00008 -0.00007 0.00043 0.00060 0.00042 0.00058 0.00038 0.00055 -0.00006 -0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00038 0.00095 -0.00071 0.00138 -0.00029 0.00110 -0.00056 -0.00095 0.00071 -0.00138 0.00029 -0.00110 0.00056 0.00080 0.00097 -0.00095 -0.00078 -0.00080 -0.00097 0.00095 0.00078 2.86282 3.06013 2.04824 2.67251 3.06013 2.04824 2.67251 2.04618 2.59677 2.04859 2.69177 2.04944 2.90857 2.90857 2.04647 2.58342 2.04758 2.04647 2.58342 2.04758 2.00989 2.06405 1.96245 2.01359 2.09262 2.00989 2.06405 1.96245 2.01359 2.09262 2.01207 2.01624 2.01207 2.01624 2.12807 2.11320 2.06821 2.10178 2.06040 2.00960 2.00960 1.98910 1.98910 1.26185 2.02583 2.07584 2.14631 2.07836 2.09496 2.10936 2.02583 2.07584 2.14631 2.07836 2.09496 2.10936 0.00000 -2.64187 2.64187 0.00000 -0.05395 2.57954 -2.53996 0.09353 0.65615 -2.45195 -0.57534 2.59974 -3.00940 0.16569 0.05395 -2.57954 2.53996 -0.09353 -0.65615 2.45195 0.57534 -2.59974 3.00940 -0.16569 -2.59668 0.54491 2.59668 -0.54491 0.00000 3.14159 3.14159 -0.70973 0.70973 0.00000 2.43187 -2.43187 -2.65218 0.21604 -0.19128 2.67694 1.71026 -1.70471 2.65218 -0.21604 0.19128 -2.67694 -1.71026 1.70471 0.42548 -2.74989 -3.00937 0.09845 -0.42548 2.74989 3.00937 -0.09845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000034 0.000856 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.777144e-07 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 1.5148 1.619 1.0838 1.4143 1.619 1.0838 1.4143 1.0827 1.374 1.084 1.4245 1.0845 1.5389 1.5389 1.0829 1.3669 1.0835 1.0829 1.3669 1.0835 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 115.1594 118.2635 112.4389 115.3775 119.8934 115.1594 118.2635 112.4389 115.3775 119.8934 115.2901 115.5232 115.2901 115.5232 121.9187 121.084 118.4935 120.4225 118.0432 115.1336 115.1336 113.9673 113.9673 72.3412 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -151.3637 151.3637 0.0 -3.0861 147.7933 -145.5241 5.3553 37.6192 -140.4524 -32.9407 148.9877 -172.404 9.5244 3.0861 -147.7933 145.5241 -5.3553 -37.6192 140.4524 32.9407 -148.9877 172.404 -9.5244 -148.7758 31.2242 148.7758 -31.2242 0.0 180.0 180.0 -40.6862 40.6862 0.0 139.3138 -139.3138 -152.0131 12.4193 -11.0387 153.3937 97.9273 -97.6403 152.0131 -12.4193 11.0387 -153.3937 -97.9273 97.6403 24.3323 -157.6125 -172.3702 5.685 -24.3323 157.6125 172.3702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.81813 -10.81734 -10.81700 -10.81661 -10.81656 -10.81342 -10.81200 -10.78553 -10.78548 -1.23347 -1.12684 -1.06520 -1.06508 -0.93632 -0.90702 -0.89899 -0.82166 -0.76596 -0.75916 -0.74900 -0.72238 -0.72211 -0.71641 -0.63508 -0.62782 -0.62708 -0.61755 -0.61506 -0.55400 -0.52305 -0.43793 -0.21386 -0.17176 -0.08117 -0.06824 -0.03929 -0.01999 -0.01651 -0.00445 0.00546 0.01369 0.04758 0.04933 0.05876 0.07367 0.09627 0.11595 0.12561 0.13835 0.13846 0.20754 0.23298 0.24020 0.26244 0.29330 0.29341 0.31037 0.34470 0.34628 0.37634 0.38417 0.41605 0.42008 0.42033 0.42848 0.43839 0.47339 0.48216 0.48751 0.50260 0.53563 0.53659 0.54005 0.54386 0.55886 0.55956 0.58933 0.60525 0.61507 0.61779 0.62364 0.62669 0.63949 0.66210 0.66638 0.67302 0.69009 0.69425 0.69641 0.73477 0.73628 0.84532 0.85196 0.92605 0.93968 1.04115 1.07425 1.17103 1.19294 1.22294 1.25605 1.30308 1.35607 1.36064 1.39925 1.42627 1.47172 1.49953 1.53046 1.53680 1.55488 1.58497 1.60140 1.60688 1.68613 1.69409 1.70479 1.71009 1.72520 1.73294 1.74071 1.75615 1.77190 1.80462 1.84166 1.86285 1.87149 1.88274 1.88961 1.89396 1.91066 1.91928 1.92351 1.93079 1.97835 1.99447 2.02205 2.07068 2.07120 2.10873 2.14843 2.16334 2.18916 2.19771 2.27661 2.31671 2.32262 2.37435 2.38829 2.39272 2.42830 2.49977 2.51655 2.55086 2.58601 2.62279 2.68911 2.70952 2.71495 2.73150 2.74831 2.77365 2.77871 2.81629 2.89490 2.90602 3.04284 3.04899 3.09191 3.37899 3.41186 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 -0.054564 -0.054564 -0.154948 0.102320 0.102320 0.106493 0.258903 0.092379 -0.035112 0.096432 -0.115710 0.102781 0.200914 0.082184 -0.115710 0.102781 0.200914 0.082184 1.00000 -0.4083 0.0989 0.0000 0.4201 -41.7642 -35.7204 -43.7984 2.1641 -0.0000 -0.0000 -1.3365 4.7072 -3.3707 2.1641 -0.0000 -0.0000 -14.4328 0.3940 -0.0000 -1.4826 4.9365 0.0000 14.7804 -5.2350 0.0000 0.0000 -273.1554 -326.5142 -291.8859 -13.7451 -0.0000 -2.3944 -0.0000 -0.0000 -0.0000 -99.2756 -91.2757 -105.2576 0.0000 0.0000 -5.2645 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:.0495,-1.2925,.7574;.0495,-1.2925,-.7574;-1.296,-.8053,0;-.0649,-2.2668,1.2182;-.0649,-2.2668,-1.2182;-2.1108,-1.5184,0;-1.5174,.5508,0;-2.5239,.9535,0;-.3914,1.4232,0;-.5745,2.4921,0;.7724,.9884,.9082;1.3953,1.7841,1.2974;.7698,-.2762,1.4271;1.3352,-.5113,2.321;.7724,.9884,-.9082;1.3953,1.7841,-1.2974;.7698,-.2762,-1.4271;1.3352,-.5113,-2.321; 0.000000 1.514757 0.000000 1.619026 1.619026 0.000000 1.083843 2.205709 2.266175 0.000000 2.205709 1.083843 2.266175 2.436322 0.000000 2.300294 2.300294 1.082747 2.495952 2.495952 0.000000 2.535013 2.535013 1.374039 3.395954 3.395954 2.152557 0.000000 3.498607 3.498607 2.145044 4.230977 4.230977 2.506210 1.084049 0.000000 2.853560 2.853560 2.405146 3.899567 3.899567 3.407271 1.424508 2.183644 0.000000 3.909736 3.909736 3.375444 4.938716 4.938716 4.294690 2.158227 2.483401 1.084492 0.000000 2.397418 2.915331 2.884520 3.375383 3.977282 3.927012 2.501920 3.419267 1.538900 2.213644 0.000000 3.401207 3.936848 3.953677 4.306762 4.986992 4.988232 3.418836 4.211073 2.237333 2.462670 1.082903 0.000000 1.414306 2.514687 2.565976 2.168622 3.414179 3.446386 2.819920 3.794371 2.504556 3.392239 1.366866 2.157039 0.000000 2.169838 3.426306 3.520904 2.501641 4.191350 4.275061 3.827869 4.735548 3.479984 4.249067 2.135803 2.513994 1.083506 0.000000 2.915331 2.397418 2.884520 3.977282 3.375383 3.927012 2.501920 3.419267 1.538900 2.213644 1.816492 2.426149 2.655733 3.604672 0.000000 3.936848 3.401207 3.953677 4.986992 4.306762 4.988232 3.418836 4.211073 2.237333 2.462670 2.426149 2.594847 3.472604 4.285468 1.082903 0.000000 2.514687 1.414306 2.565976 3.414179 2.168622 3.446386 2.819920 3.794371 2.504556 3.392239 2.655733 3.472604 2.854180 3.797743 1.366866 2.157039 0.000000 3.426306 2.169838 3.520904 4.191350 2.501641 4.275061 3.827869 4.735548 3.479984 4.249067 3.604672 4.285468 3.797743 4.641918 2.135803 2.513994 1.083506 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:.0522,-1.2922,.7574;.0522,-1.2922,-.7574;-1.2943,-.8077,0;-.0602,-2.2667,1.2182;-.0602,-2.2667,-1.2182;-2.1076,-1.5225,0;-1.5184,.5479,0;-2.5257,.9486,0;-.3941,1.4226,0;-.5794,2.4911,0;.7705,.9901,.9082;1.3918,1.7871,1.2974;.7705,-.2744,1.4271;1.3364,-.5084,2.321;.7705,.9901,-.9082;1.3918,1.7871,-1.2974;.7705,-.2744,-1.4271;1.3364,-.5084,-2.321; 2.6147580 2.2472496 2.1879957 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 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= 9.54D-02 1.21D-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= 1.05D-02 3.20D-02. 36 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 3.63D-04 4.06D-03. 36 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 7.09D-06 3.00D-04. 36 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 6.37D-08 3.19D-05. 36 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 3.50D-10 2.35D-06. 29 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.43D-12 1.26D-07. 4 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 4.60D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 249 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 -0.003301140 0.001568711 -0.007165838 -0.003301140 0.001568711 0.007165838 0.007065798 -0.003237264 -0.000000000 -0.000094720 -0.002103842 0.001430016 -0.000094720 -0.002103842 -0.001430016 -0.002582599 -0.001268627 0.000000000 -0.002245990 0.001521438 -0.000000000 -0.001988927 0.000723571 0.000000000 0.007220797 -0.002903294 0.000000000 -0.000590372 0.002230625 -0.000000000 -0.004658346 0.001396262 -0.003252979 0.001693473 0.001463811 0.001414467 0.001689642 -0.000449481 0.002569771 0.001231739 -0.000408685 0.001541454 -0.004658346 0.001396262 0.003252979 0.001693473 0.001463811 -0.001414467 0.001689642 -0.000449481 -0.002569771 0.001231739 -0.000408685 -0.001541454 0.007220797 0.002717296 13 -347.538643576 PT1000.800S Fri Mar 1 01:16:46 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 0.047757 0.047757 -0.048455 0.351282 0.061320 -0.012929 0.283098 -0.012929 0.283098 1.00000 -10.81784 -10.81717 -10.81711 -10.81644 -10.81611 -10.81322 -10.81255 -10.78762 -10.78758 -1.23536 -1.13014 -1.06367 -1.06367 -0.93679 -0.90516 -0.89862 -0.82140 -0.76484 -0.75892 -0.74967 -0.72236 -0.72018 -0.71484 -0.63225 -0.62993 -0.62457 -0.61696 -0.61506 -0.55473 -0.52554 -0.43550 -0.21343 -0.17522 -0.08216 -0.06283 -0.04004 -0.02012 -0.01679 -0.00206 0.00647 0.01340 0.04793 0.04992 0.06081 0.07783 0.09820 0.11700 0.12342 0.13657 0.13731 0.20772 0.23216 0.23915 0.26237 0.29052 0.29311 0.30798 0.34584 0.34943 0.37678 0.38499 0.41197 0.42044 0.42105 0.42883 0.44015 0.47335 0.48226 0.48328 0.50024 0.53442 0.53453 0.53820 0.54365 0.55752 0.55791 0.58747 0.60477 0.61413 0.61663 0.62371 0.62554 0.63907 0.66210 0.66508 0.67294 0.68844 0.69156 0.69261 0.73231 0.73295 0.84641 0.85405 0.92649 0.93923 1.04209 1.07016 1.17246 1.18792 1.22457 1.25441 1.30999 1.35923 1.36516 1.39890 1.42862 1.47114 1.50349 1.52929 1.53544 1.55430 1.57838 1.60248 1.60300 1.68814 1.69452 1.70533 1.70815 1.72251 1.72990 1.74232 1.75883 1.77478 1.80610 1.84256 1.86341 1.86582 1.88201 1.88676 1.89264 1.90966 1.91587 1.91922 1.92923 1.97209 1.99079 2.01758 2.06656 2.06662 2.10444 2.14178 2.15871 2.19457 2.19896 2.27833 2.31486 2.32158 2.36721 2.38900 2.39394 2.42751 2.48702 2.52175 2.55447 2.59211 2.62586 2.68631 2.70726 2.71202 2.71960 2.74290 2.76779 2.77666 2.80381 2.89711 2.90293 3.03521 3.03607 3.07540 3.37271 3.40521 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 -0.062136 -0.062136 -0.152581 0.104172 0.104172 0.108061 0.256731 0.093278 -0.035019 0.099151 -0.122382 0.105305 0.206515 0.083715 -0.122382 0.105305 0.206515 0.083715 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 109.343 1.638 123.337 0.000 -0.000 110.148 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3672 0.1153 -0.0000 0.3848 -41.7093 -35.8404 -43.7088 2.1461 0.0000 -0.0000 -1.2898 4.5791 -3.2893 2.1461 0.0000 -0.0000 -14.4213 0.5187 0.0000 -1.4879 4.9598 -0.0000 14.9425 -5.2658 -0.0000 -0.0000 -273.2021 -326.8703 -288.9635 -13.9399 -0.0000 -2.6782 -0.0000 -0.0000 -0.0000 -99.6045 -90.9124 -105.2128 -0.0000 -0.0000 -5.3710 (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -347.5386436 3.959E-9 4.612E-5 -0.9524853,3.3980185,-2.4455332,1.6043483,0.,0. CS[SG(C3H3),X(C6H6)] -0.1443614 0.0456612 0. 0.000065024 -0.000031373 0.000057072 0.000065024 -0.000031373 -0.000057072 -0.000118890 -0.000052646 0.000000000 -0.000004019 -0.000026446 0.000011961 -0.000004019 -0.000026446 -0.000011961 -0.000023500 -0.000025020 0.000000000 0.000014628 0.000124375 -0.000000000 -0.000015836 0.000003701 -0.000000000 -0.000103689 0.000022839 0.000000000 -0.000006417 0.000020378 -0.000000000 0.000067028 0.000080289 0.000053086 0.000000169 0.000016975 0.000050694 -0.000013250 -0.000074341 0.000049834 0.000011900 -0.000011916 0.000011254 0.000067028 0.000080289 -0.000053086 0.000000169 0.000016975 -0.000050694 -0.000013250 -0.000074341 -0.000049834 0.000011900 -0.000011916 -0.000011254 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:.0495,-1.2925,.7574;.0495,-1.2925,-.7574;-1.296,-.8053,0;-.0649,-2.2668,1.2182;-.0649,-2.2668,-1.2182;-2.1108,-1.5184,0;-1.5174,.5508,0;-2.5239,.9535,0;-.3914,1.4232,0;-.5745,2.4921,0;.7724,.9884,.9082;1.3953,1.7841,1.2974;.7698,-.2762,1.4271;1.3352,-.5113,2.321;.7724,.9884,-.9082;1.3953,1.7841,-1.2974;.7698,-.2762,-1.4271;1.3352,-.5113,-2.321; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RBHandHLYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBHandHLYP/def2SVPFreq 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:.0495,-1.2925,.7574;.0495,-1.2925,-.7574;-1.296,-.8053,0;-.0649,-2.2668,1.2182;-.0649,-2.2668,-1.2182;-2.1108,-1.5184,0;-1.5174,.5508,0;-2.5239,.9535,0;-.3914,1.4232,0;-.5745,2.4921,0;.7724,.9884,.9082;1.3953,1.7841,1.2974;.7698,-.2762,1.4271;1.3352,-.5113,2.321;.7724,.9884,-.9082;1.3953,1.7841,-1.2974;.7698,-.2762,-1.4271;1.3352,-.5113,-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 1.5148 1.619 1.0838 1.4143 1.619 1.0838 1.4143 1.0827 1.374 1.084 1.4245 1.0845 1.5389 1.5389 1.0829 1.3669 1.0835 1.0829 1.3669 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.1594 118.2635 112.4389 115.3775 119.8934 115.1594 118.2635 112.4389 115.3775 119.8934 115.2901 115.5232 115.2901 115.5232 121.9187 121.084 118.4935 120.4225 118.0432 115.1336 115.1336 113.9673 113.9673 72.3412 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -151.3637 151.3637 0.0 -3.0861 147.7933 -145.5241 5.3553 37.6192 -140.4524 -32.9407 148.9877 -172.404 9.5244 3.0861 -147.7933 145.5241 -5.3553 -37.6192 140.4524 32.9407 -148.9877 172.404 -9.5244 -148.7758 31.2242 148.7758 -31.2242 0.0 180.0 180.0 -40.6862 40.6862 0.0 139.3138 -139.3138 -152.0131 12.4193 -11.0387 153.3937 97.9273 -97.6403 152.0131 -12.4193 11.0387 -153.3937 -97.9273 97.6403 24.3323 -157.6125 -172.3702 5.685 -24.3323 157.6125 172.3702 -5.685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01659 0.00525 0.01190 0.01385 0.01421 0.01843 0.01979 0.02051 0.02263 0.02374 0.02504 0.02773 0.03130 0.03407 0.05662 0.05893 0.06524 0.06688 0.07108 0.10472 0.10562 0.11046 0.11263 0.11403 0.11659 0.13545 0.14991 0.15110 0.17241 0.18702 0.22434 0.23568 0.31234 0.32833 0.37970 0.38068 0.38326 0.38415 0.38520 0.38597 0.38652 0.38705 0.38770 0.39264 0.39338 0.42277 0.47135 0.54461 A24 D38 D44 D50 D54 1 -0.32125 -0.29146 0.29146 0.23120 -0.23120 D53 D49 D42 D48 D39 Angle between quadratic step and forces= 77.94 degrees. 1 2 0.00023186 0.00000014 0.00000017 0.00000011 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 2.86248 3.05952 2.04817 2.67265 3.05952 2.04817 2.67265 2.04610 2.59656 2.04856 2.69193 2.04939 2.90810 2.90810 2.04639 2.58300 2.04753 2.04639 2.58300 2.04753 2.00991 2.06409 1.96243 2.01372 2.09253 2.00991 2.06409 1.96243 2.01372 2.09253 2.01219 2.01626 2.01219 2.01626 2.12788 2.11332 2.06810 2.10177 2.06024 2.00946 2.00946 1.98910 1.98910 1.26259 2.02581 2.07605 2.14655 2.07830 2.09498 2.10941 2.02581 2.07605 2.14655 2.07830 2.09498 2.10941 -0.00000 -2.64179 2.64179 0.00000 -0.05386 2.57948 -2.53987 0.09347 0.65658 -2.45136 -0.57492 2.60033 -3.00902 0.16623 0.05386 -2.57948 2.53987 -0.09347 -0.65658 2.45136 0.57492 -2.60033 3.00902 -0.16623 -2.59663 0.54496 2.59663 -0.54496 0.00000 3.14159 3.14159 -0.71011 0.71011 -0.00000 2.43148 -2.43148 -2.65313 0.21676 -0.19266 2.67722 1.70915 -1.70414 2.65313 -0.21676 0.19266 -2.67722 -1.70915 1.70414 0.42468 -2.75086 -3.00843 0.09922 -0.42468 2.75086 3.00843 -0.09922 0.00009 0.00007 0.00003 0.00005 0.00007 0.00003 0.00005 0.00003 0.00012 0.00002 0.00001 0.00002 0.00013 0.00013 0.00003 0.00012 0.00002 0.00003 0.00012 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 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 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00054 0.00007 -0.00014 0.00054 0.00007 -0.00014 0.00008 0.00023 0.00004 -0.00017 0.00004 0.00048 0.00048 0.00008 0.00042 0.00005 0.00008 0.00042 0.00005 -0.00002 -0.00004 0.00002 -0.00011 0.00008 -0.00002 -0.00004 0.00002 -0.00011 0.00008 -0.00012 -0.00002 -0.00012 -0.00002 0.00017 -0.00011 0.00010 0.00001 0.00015 0.00014 0.00014 -0.00001 -0.00001 -0.00075 0.00002 -0.00021 -0.00023 0.00006 -0.00002 -0.00004 0.00002 -0.00021 -0.00023 0.00006 -0.00002 -0.00004 0.00000 -0.00007 0.00007 -0.00000 -0.00007 0.00005 -0.00009 0.00003 -0.00041 -0.00056 -0.00038 -0.00053 -0.00037 -0.00052 0.00007 -0.00005 0.00009 -0.00003 0.00041 0.00056 0.00038 0.00053 0.00037 0.00052 -0.00004 -0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00038 0.00092 -0.00072 0.00135 -0.00029 0.00107 -0.00056 -0.00092 0.00072 -0.00135 0.00029 -0.00107 0.00056 0.00078 0.00093 -0.00093 -0.00078 -0.00078 -0.00093 0.00093 0.00078 0.00036 0.00054 0.00007 -0.00014 0.00054 0.00007 -0.00014 0.00008 0.00023 0.00004 -0.00017 0.00004 0.00048 0.00048 0.00008 0.00042 0.00005 0.00008 0.00042 0.00005 -0.00002 -0.00004 0.00002 -0.00011 0.00008 -0.00002 -0.00004 0.00002 -0.00011 0.00008 -0.00012 -0.00002 -0.00012 -0.00002 0.00017 -0.00011 0.00010 0.00001 0.00015 0.00014 0.00014 -0.00001 -0.00001 -0.00075 0.00002 -0.00021 -0.00023 0.00006 -0.00002 -0.00004 0.00002 -0.00021 -0.00023 0.00006 -0.00002 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00005 -0.00009 0.00003 -0.00041 -0.00056 -0.00038 -0.00053 -0.00037 -0.00052 0.00007 -0.00005 0.00009 -0.00003 0.00041 0.00056 0.00038 0.00053 0.00037 0.00052 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00038 -0.00038 0.00000 0.00038 -0.00038 0.00092 -0.00072 0.00135 -0.00029 0.00107 -0.00056 -0.00092 0.00072 -0.00135 0.00029 -0.00107 0.00056 0.00078 0.00093 -0.00093 -0.00078 -0.00078 -0.00093 0.00093 0.00078 2.86283 3.06006 2.04824 2.67251 3.06006 2.04824 2.67251 2.04618 2.59678 2.04859 2.69176 2.04944 2.90857 2.90857 2.04647 2.58342 2.04758 2.04647 2.58342 2.04758 2.00989 2.06405 1.96245 2.01361 2.09262 2.00989 2.06405 1.96245 2.01361 2.09262 2.01208 2.01624 2.01208 2.01624 2.12805 2.11320 2.06820 2.10178 2.06040 2.00960 2.00960 1.98910 1.98910 1.26185 2.02584 2.07583 2.14632 2.07836 2.09496 2.10937 2.02584 2.07583 2.14632 2.07836 2.09496 2.10937 0.00000 -2.64186 2.64186 0.00000 -0.05393 2.57953 -2.53996 0.09350 0.65617 -2.45191 -0.57531 2.59979 -3.00939 0.16571 0.05393 -2.57953 2.53996 -0.09350 -0.65617 2.45191 0.57531 -2.59979 3.00939 -0.16571 -2.59666 0.54493 2.59666 -0.54493 0.00000 3.14159 3.14159 -0.70973 0.70973 0.00000 2.43187 -2.43187 -2.65221 0.21604 -0.19132 2.67694 1.71023 -1.70471 2.65221 -0.21604 0.19132 -2.67694 -1.71023 1.70471 0.42546 -2.74993 -3.00936 0.09844 -0.42546 2.74993 3.00936 -0.09844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000034 0.000820 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.722131e-07 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 1.5148 1.619 1.0838 1.4143 1.619 1.0838 1.4143 1.0827 1.374 1.084 1.4245 1.0845 1.5389 1.5389 1.0829 1.3669 1.0835 1.0829 1.3669 1.0835 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 115.1594 118.2635 112.4389 115.3775 119.8934 115.1594 118.2635 112.4389 115.3775 119.8934 115.2901 115.5232 115.2901 115.5232 121.9187 121.084 118.4935 120.4225 118.0432 115.1336 115.1336 113.9673 113.9673 72.3412 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 116.0706 118.9487 122.9881 119.0779 120.0333 120.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -151.3637 151.3637 0.0 -3.0861 147.7933 -145.5241 5.3553 37.6192 -140.4524 -32.9407 148.9877 -172.404 9.5244 3.0861 -147.7933 145.5241 -5.3553 -37.6192 140.4524 32.9407 -148.9877 172.404 -9.5244 -148.7758 31.2242 148.7758 -31.2242 0.0 180.0 180.0 -40.6862 40.6862 0.0 139.3138 -139.3138 -152.0131 12.4193 -11.0387 153.3937 97.9273 -97.6403 152.0131 -12.4193 11.0387 -153.3937 -97.9273 97.6403 24.3323 -157.6125 -172.3702 5.685 -24.3323 157.6125 172.3702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 435.3868244012 18 18 12 2.25e+00 60 F 0.000000 1.514757 0.000000 1.619026 1.619026 0.000000 1.083843 2.205709 2.266175 0.000000 2.205709 1.083843 2.266175 2.436322 0.000000 2.300294 2.300294 1.082747 2.495952 2.495952 0.000000 2.535013 2.535013 1.374039 3.395954 3.395954 2.152557 0.000000 3.498607 3.498607 2.145044 4.230977 4.230977 2.506210 1.084049 0.000000 2.853560 2.853560 2.405146 3.899567 3.899567 3.407271 1.424508 2.183644 0.000000 3.909736 3.909736 3.375444 4.938716 4.938716 4.294690 2.158227 2.483401 1.084492 0.000000 2.397418 2.915331 2.884520 3.375383 3.977282 3.927012 2.501920 3.419267 1.538900 2.213644 0.000000 3.401207 3.936848 3.953677 4.306762 4.986992 4.988232 3.418836 4.211073 2.237333 2.462670 1.082903 0.000000 1.414306 2.514687 2.565976 2.168622 3.414179 3.446386 2.819920 3.794371 2.504556 3.392239 1.366866 2.157039 0.000000 2.169838 3.426306 3.520904 2.501641 4.191350 4.275061 3.827869 4.735548 3.479984 4.249067 2.135803 2.513994 1.083506 0.000000 2.915331 2.397418 2.884520 3.977282 3.375383 3.927012 2.501920 3.419267 1.538900 2.213644 1.816492 2.426149 2.655733 3.604672 0.000000 3.936848 3.401207 3.953677 4.986992 4.306762 4.988232 3.418836 4.211073 2.237333 2.462670 2.426149 2.594847 3.472604 4.285468 1.082903 0.000000 2.514687 1.414306 2.565976 3.414179 2.168622 3.446386 2.819920 3.794371 2.504556 3.392239 2.655733 3.472604 2.854180 3.797743 1.366866 2.157039 0.000000 3.426306 2.169838 3.520904 4.191350 2.501641 4.275061 3.827869 4.735548 3.479984 4.249067 3.604672 4.285468 3.797743 4.641918 2.135803 2.513994 1.083506 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:.0522,-1.2922,.7574;.0522,-1.2922,-.7574;-1.2943,-.8077,0;-.0602,-2.2667,1.2182;-.0602,-2.2667,-1.2182;-2.1076,-1.5225,0;-1.5184,.5479,0;-2.5257,.9486,0;-.3941,1.4226,0;-.5794,2.4911,0;.7705,.9901,.9082;1.3918,1.7871,1.2974;.7705,-.2744,1.4271;1.3364,-.5084,2.321;.7705,.9901,-.9082;1.3918,1.7871,-1.2974;.7705,-.2744,-1.4271;1.3364,-.5084,-2.321; 2.6147580 2.2472496 2.1879957 (A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(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 -347.538643576 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= 6.36D+01 5.73D+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= 1.18D+01 7.29D-01. 39 vectors produced by pass 2 Test12= 1.11D-14 2.56D-09 XBig12= 3.42D-01 1.09D-01. 39 vectors produced by pass 3 Test12= 1.11D-14 2.56D-09 XBig12= 5.71D-03 1.02D-02. 39 vectors produced by pass 4 Test12= 1.11D-14 2.56D-09 XBig12= 6.35D-05 1.16D-03. 39 vectors produced by pass 5 Test12= 1.11D-14 2.56D-09 XBig12= 2.91D-07 6.36D-05. 26 vectors produced by pass 6 Test12= 1.11D-14 2.56D-09 XBig12= 1.08D-09 3.47D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 2.56D-09 XBig12= 2.96D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 1.11D-14 2.56D-09 XBig12= 7.79D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 266 with 39 vectors. Isotropic polarizability for W= 0.000000 80.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT763.200S Fri Mar 1 01:17:02 2024 -10.81784 -10.81717 -10.81711 -10.81644 -10.81611 -10.81322 -10.81255 -10.78762 -10.78758 -1.23536 -1.13014 -1.06367 -1.06367 -0.93679 -0.90516 -0.89862 -0.82140 -0.76484 -0.75892 -0.74967 -0.72236 -0.72018 -0.71484 -0.63225 -0.62993 -0.62457 -0.61696 -0.61506 -0.55473 -0.52554 -0.43550 -0.21343 -0.17522 -0.08216 -0.06283 -0.04004 -0.02012 -0.01679 -0.00206 0.00647 0.01340 0.04793 0.04992 0.06081 0.07783 0.09820 0.11700 0.12342 0.13657 0.13731 0.20772 0.23216 0.23915 0.26237 0.29052 0.29311 0.30798 0.34584 0.34943 0.37678 0.38499 0.41197 0.42044 0.42105 0.42883 0.44015 0.47335 0.48226 0.48328 0.50024 0.53442 0.53453 0.53820 0.54365 0.55752 0.55791 0.58747 0.60477 0.61413 0.61663 0.62371 0.62554 0.63907 0.66210 0.66508 0.67294 0.68844 0.69156 0.69261 0.73231 0.73295 0.84641 0.85405 0.92649 0.93923 1.04209 1.07016 1.17246 1.18792 1.22457 1.25441 1.30999 1.35923 1.36516 1.39890 1.42862 1.47114 1.50349 1.52929 1.53544 1.55430 1.57838 1.60248 1.60300 1.68814 1.69452 1.70533 1.70815 1.72251 1.72990 1.74232 1.75883 1.77478 1.80610 1.84256 1.86341 1.86582 1.88201 1.88676 1.89264 1.90966 1.91587 1.91922 1.92923 1.97209 1.99079 2.01758 2.06656 2.06662 2.10444 2.14178 2.15871 2.19457 2.19896 2.27833 2.31486 2.32158 2.36721 2.38900 2.39394 2.42751 2.48702 2.52175 2.55447 2.59211 2.62586 2.68631 2.70726 2.71202 2.71960 2.74290 2.76779 2.77666 2.80381 2.89711 2.90293 3.03521 3.03607 3.07540 3.37271 3.40521 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 -0.062136 -0.062136 -0.152581 0.104173 0.104173 0.108061 0.256732 0.093278 -0.035019 0.099151 -0.122382 0.105305 0.206515 0.083715 -0.122382 0.105305 0.206515 0.083715 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 0.042036 0.042036 -0.044520 0.350010 0.064132 -0.017077 0.290230 -0.017077 0.290230 1.00000 78.277 2.051 85.694 0.000 0.000 76.972 110.988 1.202 122.609 -0.000 0.000 111.414 -350.9443 -10.5808 -8.9073 -8.6717 -0.0005 0.0004 0.0005 271.4953 414.1034 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' -350.9443 271.4953 414.1034 494.3938 503.0221 522.8962 539.4516 602.9032 649.0070 688.1376 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