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)] RPBEPBE 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj PBEPBE/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/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo631/em=gd3bj PBEPBE/TS2_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj PBE 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=1009,124=41,140=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=1009,124=41/1,2,3 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 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00853 0.00683 0.01059 0.01196 0.01228 0.01573 0.01635 0.01827 0.01968 0.02035 0.02220 0.02631 0.02862 0.03188 0.05321 0.05450 0.06059 0.06395 0.06697 0.09759 0.09809 0.10173 0.10463 0.10505 0.10890 0.12075 0.14104 0.14129 0.15984 0.16882 0.21937 0.22962 0.28359 0.32439 0.36829 0.37319 0.37644 0.37693 0.37708 0.37749 0.38002 0.38113 0.38166 0.38502 0.38773 0.42347 0.47123 0.53511 A24 D38 D44 D53 D49 1 -0.34624 -0.30781 0.30781 -0.24375 0.24375 D42 D48 D50 D54 D33 1 2 0.00017615 0.00000005 0.00000172 0.00000172 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 2.86257 3.09732 2.06737 2.71820 3.09732 2.06737 2.71820 2.06307 2.61481 2.06616 2.74670 2.07049 2.92546 2.92546 2.06408 2.58348 2.06662 2.06408 2.58348 2.06662 2.00975 2.08406 1.94695 2.00845 2.08695 2.00975 2.08406 1.94695 2.00845 2.08695 2.01451 2.00809 2.01451 2.00809 2.13843 2.11654 2.06578 2.10086 2.02774 1.98526 1.98526 1.97860 1.97860 1.42696 2.03004 2.07830 2.17016 2.09770 2.07520 2.10976 2.03004 2.07830 2.17016 2.09770 2.07520 2.10976 -0.00000 -2.66926 2.66926 -0.00000 -0.06433 2.58091 -2.51500 0.13023 0.69888 -2.40814 -0.54417 2.63200 -2.93599 0.24018 0.06433 -2.58091 2.51500 -0.13023 -0.69888 2.40814 0.54417 -2.63200 2.93599 -0.24018 -2.60628 0.53531 2.60628 -0.53531 0.00000 3.14159 3.14159 -0.79664 0.79664 -0.00000 2.34496 -2.34496 -2.66891 0.37333 -0.30128 2.74096 1.65280 -1.58816 2.66891 -0.37333 0.30128 -2.74096 -1.65280 1.58816 0.29292 -2.88395 -2.95657 0.14975 -0.29292 2.88395 2.95657 -0.14975 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 -0.00004 -0.00000 -0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00016 0.00015 -0.00001 -0.00005 0.00015 -0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00006 -0.00001 -0.00038 -0.00038 -0.00002 -0.00010 -0.00001 -0.00002 -0.00010 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00027 -0.00004 0.00012 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00012 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00007 0.00015 0.00040 0.00010 0.00035 0.00016 0.00041 0.00002 -0.00003 -0.00002 -0.00007 -0.00015 -0.00040 -0.00010 -0.00035 -0.00016 -0.00041 -0.00007 -0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000 -0.00016 0.00016 0.00000 -0.00016 0.00016 -0.00057 0.00035 -0.00077 0.00015 -0.00067 0.00024 0.00057 -0.00035 0.00077 -0.00015 0.00067 -0.00024 -0.00030 -0.00055 0.00070 0.00045 0.00030 0.00055 -0.00070 -0.00045 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00005 -0.00017 0.00014 -0.00001 -0.00003 0.00014 -0.00001 -0.00003 -0.00001 -0.00006 -0.00001 0.00006 -0.00001 -0.00037 -0.00037 -0.00002 -0.00010 -0.00001 -0.00002 -0.00010 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00000 0.00005 -0.00007 0.00001 -0.00013 -0.00001 -0.00001 -0.00000 -0.00000 0.00027 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00002 0.00006 0.00016 0.00037 0.00011 0.00032 0.00018 0.00039 0.00004 -0.00001 -0.00002 -0.00006 -0.00016 -0.00037 -0.00011 -0.00032 -0.00018 -0.00039 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00015 0.00015 0.00000 -0.00015 0.00015 -0.00058 0.00035 -0.00079 0.00014 -0.00069 0.00025 0.00058 -0.00035 0.00079 -0.00014 0.00069 -0.00025 -0.00030 -0.00051 0.00071 0.00049 0.00030 0.00051 -0.00071 -0.00049 2.86240 3.09746 2.06736 2.71816 3.09746 2.06736 2.71816 2.06306 2.61474 2.06614 2.74676 2.07048 2.92509 2.92509 2.06406 2.58338 2.06660 2.06406 2.58338 2.06660 2.00976 2.08406 1.94694 2.00841 2.08695 2.00976 2.08406 1.94694 2.00841 2.08695 2.01455 2.00808 2.01455 2.00808 2.13843 2.11659 2.06572 2.10087 2.02761 1.98526 1.98526 1.97860 1.97860 1.42723 2.02999 2.07841 2.17019 2.09768 2.07523 2.10974 2.02999 2.07841 2.17019 2.09768 2.07523 2.10974 -0.00000 -2.66928 2.66928 0.00000 -0.06437 2.58092 -2.51499 0.13030 0.69904 -2.40777 -0.54406 2.63232 -2.93581 0.24056 0.06437 -2.58092 2.51499 -0.13030 -0.69904 2.40777 0.54406 -2.63232 2.93581 -0.24056 -2.60635 0.53524 2.60635 -0.53524 0.00000 3.14159 3.14159 -0.79679 0.79679 0.00000 2.34480 -2.34480 -2.66949 0.37368 -0.30207 2.74110 1.65211 -1.58791 2.66949 -0.37368 0.30207 -2.74110 -1.65211 1.58791 0.29261 -2.88446 -2.95587 0.15024 -0.29261 2.88446 2.95587 -0.15024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.000893 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.454226e-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 1.5148 1.639 1.094 1.4384 1.639 1.094 1.4384 1.0917 1.3837 1.0934 1.4535 1.0957 1.5481 1.5481 1.0923 1.3671 1.0936 1.0923 1.3671 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 115.1502 119.4081 111.5521 115.0755 119.5733 115.1502 119.4081 111.5521 115.0755 119.5733 115.4227 115.0553 115.4227 115.0553 122.5231 121.2689 118.3607 120.3704 116.1808 113.7472 113.7472 113.3656 113.3656 81.7588 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.9376 152.9376 0.0 -3.6857 147.8752 -144.0991 7.4618 40.0428 -137.976 -31.1785 150.8026 -168.22 13.7611 3.6857 -147.8752 144.0991 -7.4618 -40.0428 137.976 31.1785 -150.8026 168.22 -13.7611 -149.3291 30.6709 149.3291 -30.6709 0.0 180.0 180.0 -45.6439 45.6439 0.0 134.3561 -134.3561 -152.9172 21.39 -17.2619 157.0453 94.6982 -90.9946 152.9172 -21.39 17.2619 -157.0453 -94.6982 90.9946 16.7829 -165.238 -169.3992 8.5799 -16.7829 165.238 169.3992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.12214 -10.11932 -10.11918 -10.11805 -10.11804 -10.11616 -10.10611 -10.08855 -10.08854 -1.03381 -0.94415 -0.88498 -0.88349 -0.78082 -0.75238 -0.74566 -0.68463 -0.63446 -0.62753 -0.62038 -0.59533 -0.59421 -0.58724 -0.51757 -0.51732 -0.50822 -0.50676 -0.50500 -0.46265 -0.43820 -0.37280 -0.27249 -0.23631 -0.14532 -0.12703 -0.08210 -0.07356 -0.06463 -0.05333 -0.04706 -0.03057 -0.00044 0.00380 0.00913 0.02123 0.03143 0.03465 0.05357 0.06205 0.06868 0.18166 0.19702 0.21199 0.21899 0.24297 0.29478 0.29575 0.30487 0.30911 0.33389 0.34528 0.35182 0.36716 0.41704 0.41818 0.42917 0.43592 0.43633 0.44268 0.45408 0.48718 0.57121 0.57634 0.58594 0.61449 0.62217 0.62269 0.63480 0.64028 0.64330 0.64411 0.64880 0.65443 0.67944 0.68636 0.72540 0.77849 0.78256 0.79633 0.89635 0.89915 1.02217 1.05509 1.09739 1.11385 1.12270 1.15352 1.26443 1.26615 1.27861 1.28500 1.31187 1.32301 1.34553 1.42162 1.49926 1.50889 1.52919 1.55786 1.56324 1.59628 1.64795 1.67674 1.76721 1.79806 1.81978 1.82059 1.83182 1.85527 1.86396 1.90884 1.97253 1.97801 1.99179 2.07228 2.10923 2.12781 2.14171 2.19225 2.23528 2.26006 2.28863 2.29969 2.31747 2.37977 2.38857 2.39371 2.41208 2.46987 2.54120 2.64056 2.64469 2.84868 2.87511 3.85979 3.95376 3.97556 3.97739 4.10404 4.15880 4.18872 4.32321 4.37213 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 -0.224151 -0.224151 -0.242016 0.246600 0.246600 0.249912 0.094114 0.240600 -0.279559 0.243214 -0.208865 0.245601 0.053552 0.234130 -0.208865 0.245601 0.053552 0.234130 1.00000 -0.2296 0.0348 0.0000 0.2322 -40.7314 -34.6792 -42.4529 2.3800 0.0000 -0.0000 -1.4436 4.6086 -3.1651 2.3800 0.0000 -0.0000 -13.8787 0.4566 -0.0000 -1.5139 4.6271 0.0000 15.4598 -5.2984 0.0000 0.0000 -266.1508 -320.6993 -282.3892 -12.5868 -0.0000 -2.6365 -0.0000 -0.0000 -0.0000 -97.2160 -88.6385 -102.5800 0.0000 0.0000 -4.9721 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:.0598,-1.3066,.7574;.0598,-1.3066,-.7574;-1.307,-.8121,0;-.0711,-2.2882,1.2223;-.0711,-2.2882,-1.2223;-2.129,-1.5305,0;-1.5147,.556,0;-2.5239,.9768,0;-.3538,1.4306,0;-.5594,2.5068,0;.7402,1.0145,1.0132;1.3802,1.815,1.3907;.7724,-.2759,1.4637;1.3628,-.5489,2.3428;.7402,1.0145,-1.0132;1.3802,1.815,-1.3907;.7724,-.2759,-1.4637;1.3628,-.5489,-2.3428; 0.000000 1.514808 0.000000 1.639031 1.639031 0.000000 1.094007 2.213617 2.280497 0.000000 2.213617 1.094007 2.280497 2.444697 0.000000 2.326935 2.326935 1.091728 2.510607 2.510607 0.000000 2.553809 2.553809 1.383697 3.415774 3.415774 2.175047 0.000000 3.530265 3.530265 2.163470 4.262661 4.262661 2.538209 1.093364 0.000000 2.869999 2.869999 2.436794 3.924718 3.924718 3.452454 1.453491 2.216988 0.000000 3.936863 3.936863 3.401999 4.972364 4.972364 4.331699 2.172177 2.490011 1.095654 0.000000 2.432233 2.997548 2.924697 3.407293 4.069823 3.966854 2.514255 3.417916 1.548088 2.223156 0.000000 3.448081 4.012792 4.007102 4.355613 5.076510 5.043956 3.449628 4.228301 2.255811 2.484846 1.092265 0.000000 1.438408 2.550189 2.598807 2.195258 3.460601 3.483472 2.839937 3.817959 2.514509 3.414554 1.367119 2.178714 0.000000 2.187565 3.447206 3.561737 2.517276 4.218003 4.317993 3.871653 4.787767 3.514815 4.303573 2.144689 2.548558 1.093606 0.000000 2.997548 2.432233 2.924697 4.069823 3.407293 3.966854 2.514255 3.417916 1.548088 2.223156 2.026352 2.613248 2.793020 3.754247 0.000000 4.012792 3.448081 4.007102 5.076510 4.355613 5.043956 3.449628 4.228301 2.255811 2.484846 2.613248 2.781365 3.590120 4.418994 1.092265 0.000000 2.550189 1.438408 2.598807 3.460601 2.195258 3.483472 2.839937 3.817959 2.514509 3.414554 2.793020 3.590120 2.927400 3.861684 1.367119 2.178714 0.000000 3.447206 2.187565 3.561737 4.218003 2.517276 4.317993 3.871653 4.787767 3.514815 4.303573 3.754247 4.418994 3.861684 4.685601 2.144689 2.548558 1.093606 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:.028,-1.3099,.7574;.028,-1.3099,-.7574;-1.3261,-.7815,0;-.1273,-2.288,1.2223;-.1273,-2.288,-1.2223;-2.1657,-1.4792,0;-1.4996,.5913,0;-2.4979,1.0371,0;-.3173,1.4367,0;-.4959,2.5177,0;.7661,.9935,1.0132;1.4258,1.7779,1.3907;.7661,-.2973,1.4637;1.3495,-.5849,2.3428;.7661,.9935,-1.0132;1.4258,1.7779,-1.3907;.7661,-.2973,-1.4637;1.3495,-.5849,-2.3428; 2.5180480 2.2251611 2.0882650 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep J ints in memory in symmetry-blocked form, NReq=104188309. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 1.80D-01 1.71D-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= 3.16D-02 7.80D-02. 36 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.36D-04 2.59D-03. 36 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 1.89D-06 1.54D-04. 36 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.21D-09 4.80D-06. 18 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 5.82D-13 8.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 198 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 -0.003976823 -0.001753196 0.000667343 -0.003976823 -0.001753196 -0.000667343 0.008078877 -0.010797461 0.000000000 -0.000759865 -0.008180041 0.003813057 -0.000759865 -0.008180041 -0.003813057 -0.006413150 -0.006324771 0.000000000 -0.007087386 0.009093308 0.000000000 -0.007518094 0.003169596 -0.000000000 0.000509806 0.001929283 0.000000000 -0.001524131 0.008923930 -0.000000000 0.000787564 0.010436311 -0.010297846 0.005106690 0.006655205 0.002883136 0.001814763 -0.008242983 0.006759251 0.004004710 -0.001912239 0.007199855 0.000787564 0.010436311 0.010297846 0.005106690 0.006655205 -0.002883136 0.001814763 -0.008242983 -0.006759251 0.004004710 -0.001912239 -0.007199855 0.010797461 0.005638149 8 -347.596327672 PT561.300S Fri Mar 1 16:03:32 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 0.022449 0.022449 0.007896 0.334715 -0.036346 0.036736 0.287682 0.036736 0.287682 1.00000 -10.12681 -10.12466 -10.12452 -10.12026 -10.11839 -10.11577 -10.11576 -10.08869 -10.08868 -1.02139 -0.93200 -0.87924 -0.87657 -0.77417 -0.75026 -0.73765 -0.67648 -0.63591 -0.62331 -0.61127 -0.59087 -0.58927 -0.58086 -0.51872 -0.51380 -0.50344 -0.50299 -0.50019 -0.46553 -0.42444 -0.37435 -0.28761 -0.22541 -0.16847 -0.12823 -0.08933 -0.07679 -0.06752 -0.05644 -0.05092 -0.03615 -0.00956 -0.00325 0.00133 0.01186 0.02561 0.02957 0.05310 0.06054 0.06558 0.17237 0.19218 0.20311 0.21061 0.25013 0.29273 0.29321 0.30396 0.31040 0.32784 0.34420 0.35037 0.37208 0.41098 0.41159 0.42408 0.42838 0.44065 0.44804 0.45910 0.48536 0.56803 0.57363 0.58027 0.60589 0.61388 0.61872 0.62605 0.63012 0.63794 0.64436 0.64583 0.65464 0.67545 0.67629 0.71866 0.77327 0.77971 0.82653 0.89539 0.89993 0.98145 1.01250 1.08072 1.09148 1.11290 1.16725 1.23198 1.24503 1.26375 1.26776 1.30109 1.32123 1.35820 1.40169 1.47421 1.48734 1.51628 1.54346 1.54733 1.57200 1.64549 1.67432 1.73762 1.75695 1.79453 1.79470 1.81835 1.83141 1.86716 1.92659 1.94661 1.95812 1.97550 2.04496 2.05507 2.10739 2.13734 2.16871 2.18964 2.24556 2.25566 2.29510 2.30992 2.35857 2.36703 2.38530 2.39741 2.45938 2.50201 2.62632 2.62999 2.81019 2.82426 3.82833 3.93704 3.96326 4.00192 4.10245 4.13030 4.19342 4.30591 4.37975 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 -0.204266 -0.204266 -0.237811 0.246963 0.246963 0.251591 0.092151 0.246302 -0.312398 0.239974 -0.172428 0.241709 0.014496 0.233621 -0.172428 0.241709 0.014496 0.233621 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 175.138 3.014 191.870 0.000 -0.000 165.944 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4966 -0.0165 -0.0000 0.4968 -40.5540 -34.4940 -42.6062 2.3572 -0.0000 0.0000 -1.3359 4.7241 -3.3881 2.3572 -0.0000 0.0000 -14.7239 0.0991 -0.0000 -1.7212 4.9391 -0.0000 15.9581 -5.8017 0.0000 0.0000 -265.8199 -328.7986 -304.5097 -14.5258 -0.0000 -2.9923 -0.0000 -0.0000 0.0000 -97.2902 -90.7966 -105.5889 0.0000 0.0000 -5.4141 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -347.5963277 6.822E-9 2.286E-5 -1.0777271,3.5967236,-2.5189965,1.6381292,0.,0. CS [SG(C3H3),X(C6H6)] -0.1951446 -0.0113746 0. 0.000017521 0.000009928 -0.000016216 0.000017521 0.000009928 0.000016216 -0.000006710 0.000017070 0.000000000 0.000001474 0.000004738 -0.000002401 0.000001474 0.000004738 0.000002401 -0.000002686 0.000007864 -0.000000000 -0.000007644 0.000006130 -0.000000000 0.000005316 0.000001536 0.000000000 0.000098392 -0.000046349 -0.000000000 0.000002199 -0.000006275 0.000000000 -0.000068205 -0.000015699 -0.000021721 0.000008025 -0.000003764 -0.000028123 -0.000006404 0.000010527 -0.000027434 0.000003156 0.000004282 -0.000006120 -0.000068205 -0.000015699 0.000021721 0.000008025 -0.000003764 0.000028123 -0.000006404 0.000010527 0.000027434 0.000003156 0.000004282 0.000006120 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:.0598,-1.3066,.7574;.0598,-1.3066,-.7574;-1.307,-.8121,0;-.0711,-2.2882,1.2223;-.0711,-2.2882,-1.2223;-2.129,-1.5305,0;-1.5147,.556,0;-2.5239,.9768,0;-.3538,1.4306,0;-.5594,2.5068,0;.7402,1.0145,1.0132;1.3802,1.815,1.3907;.7724,-.2759,1.4637;1.3628,-.5489,2.3428;.7402,1.0145,-1.0132;1.3802,1.815,-1.3907;.7724,-.2759,-1.4637;1.3628,-.5489,-2.3428; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RPBEPBE 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/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:.0598,-1.3066,.7574;.0598,-1.3066,-.7574;-1.307,-.8121,0;-.0711,-2.2882,1.2223;-.0711,-2.2882,-1.2223;-2.129,-1.5305,0;-1.5147,.556,0;-2.5239,.9768,0;-.3538,1.4306,0;-.5594,2.5068,0;.7402,1.0145,1.0132;1.3802,1.815,1.3907;.7724,-.2759,1.4637;1.3628,-.5489,2.3428;.7402,1.0145,-1.0132;1.3802,1.815,-1.3907;.7724,-.2759,-1.4637;1.3628,-.5489,-2.3428; 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 1.639 1.094 1.4384 1.639 1.094 1.4384 1.0917 1.3837 1.0934 1.4535 1.0957 1.5481 1.5481 1.0923 1.3671 1.0936 1.0923 1.3671 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.1502 119.4081 111.5521 115.0755 119.5733 115.1502 119.4081 111.5521 115.0755 119.5733 115.4227 115.0553 115.4227 115.0553 122.5231 121.2689 118.3607 120.3704 116.1808 113.7472 113.7472 113.3656 113.3656 81.7588 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -152.9376 152.9376 0.0 -3.6857 147.8752 -144.0991 7.4618 40.0428 -137.976 -31.1785 150.8026 -168.22 13.7611 3.6857 -147.8752 144.0991 -7.4618 -40.0428 137.976 31.1785 -150.8026 168.22 -13.7611 -149.3291 30.6709 149.3291 -30.6709 0.0 180.0 180.0 -45.6439 45.6439 0.0 134.3561 -134.3561 -152.9172 21.39 -17.2619 157.0453 94.6982 -90.9946 152.9172 -21.39 17.2619 -157.0453 -94.6982 90.9946 16.7829 -165.238 -169.3992 8.5799 -16.7829 165.238 169.3992 -8.5799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00792 0.00541 0.01044 0.01179 0.01192 0.01458 0.01490 0.01747 0.01834 0.01994 0.02161 0.02782 0.02866 0.02898 0.05099 0.05274 0.05819 0.06293 0.06591 0.09391 0.09921 0.10086 0.10143 0.10328 0.10735 0.11580 0.13672 0.13674 0.15810 0.16204 0.21219 0.22368 0.27282 0.28379 0.33309 0.33780 0.34512 0.34926 0.34951 0.35152 0.35268 0.35414 0.35456 0.35460 0.35511 0.39026 0.44879 0.51171 A24 D44 D38 D53 D49 1 -0.34504 0.30326 -0.30326 -0.24060 0.24060 D54 D50 D48 D42 D33 Angle between quadratic step and forces= 70.14 degrees. 1 2 0.00016356 0.00000005 0.00000006 0.00000004 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 2.86257 3.09732 2.06737 2.71820 3.09732 2.06737 2.71820 2.06307 2.61481 2.06616 2.74670 2.07049 2.92546 2.92546 2.06408 2.58348 2.06662 2.06408 2.58348 2.06662 2.00975 2.08406 1.94695 2.00845 2.08695 2.00975 2.08406 1.94695 2.00845 2.08695 2.01451 2.00809 2.01451 2.00809 2.13843 2.11654 2.06578 2.10086 2.02774 1.98526 1.98526 1.97860 1.97860 1.42696 2.03004 2.07830 2.17016 2.09770 2.07520 2.10976 2.03004 2.07830 2.17016 2.09770 2.07520 2.10976 0.00000 -2.66926 2.66926 0.00000 -0.06433 2.58091 -2.51500 0.13023 0.69888 -2.40814 -0.54417 2.63200 -2.93599 0.24018 0.06433 -2.58091 2.51500 -0.13023 -0.69888 2.40814 0.54417 -2.63200 2.93599 -0.24018 -2.60628 0.53531 2.60628 -0.53531 -0.00000 3.14159 3.14159 -0.79664 0.79664 0.00000 2.34496 -2.34496 -2.66891 0.37333 -0.30128 2.74096 1.65280 -1.58816 2.66891 -0.37333 0.30128 -2.74096 -1.65280 1.58816 0.29292 -2.88395 -2.95657 0.14975 -0.29292 2.88395 2.95657 -0.14975 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 -0.00004 -0.00000 -0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 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 -0.00018 0.00014 -0.00001 -0.00002 0.00014 -0.00001 -0.00002 -0.00001 -0.00007 -0.00001 0.00007 -0.00001 -0.00036 -0.00036 -0.00002 -0.00010 -0.00001 -0.00002 -0.00010 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00014 -0.00002 -0.00002 -0.00000 -0.00000 0.00032 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00001 0.00003 0.00008 0.00017 0.00037 0.00012 0.00032 0.00020 0.00040 0.00004 -0.00001 -0.00003 -0.00008 -0.00017 -0.00037 -0.00012 -0.00032 -0.00020 -0.00040 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00018 0.00018 -0.00000 -0.00018 0.00018 -0.00055 0.00039 -0.00079 0.00016 -0.00066 0.00028 0.00055 -0.00039 0.00079 -0.00016 0.00066 -0.00028 -0.00034 -0.00054 0.00068 0.00048 0.00034 0.00054 -0.00068 -0.00048 -0.00018 0.00014 -0.00001 -0.00002 0.00014 -0.00001 -0.00002 -0.00001 -0.00007 -0.00001 0.00007 -0.00001 -0.00036 -0.00036 -0.00002 -0.00010 -0.00001 -0.00002 -0.00010 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00014 -0.00002 -0.00002 -0.00000 -0.00000 0.00032 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00001 0.00003 0.00008 0.00017 0.00037 0.00012 0.00032 0.00020 0.00040 0.00004 -0.00001 -0.00003 -0.00008 -0.00017 -0.00037 -0.00012 -0.00032 -0.00020 -0.00040 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00018 0.00018 0.00000 -0.00018 0.00018 -0.00055 0.00039 -0.00079 0.00016 -0.00066 0.00028 0.00055 -0.00039 0.00079 -0.00016 0.00066 -0.00028 -0.00034 -0.00054 0.00068 0.00048 0.00034 0.00054 -0.00068 -0.00048 2.86239 3.09746 2.06736 2.71818 3.09746 2.06736 2.71818 2.06306 2.61474 2.06615 2.74677 2.07048 2.92510 2.92510 2.06407 2.58338 2.06660 2.06407 2.58338 2.06660 2.00976 2.08406 1.94693 2.00841 2.08695 2.00976 2.08406 1.94693 2.00841 2.08695 2.01455 2.00808 2.01455 2.00808 2.13843 2.11659 2.06572 2.10087 2.02760 1.98525 1.98525 1.97860 1.97860 1.42728 2.02999 2.07841 2.17019 2.09769 2.07522 2.10975 2.02999 2.07841 2.17019 2.09769 2.07522 2.10975 0.00000 -2.66929 2.66929 0.00000 -0.06437 2.58092 -2.51498 0.13031 0.69905 -2.40777 -0.54405 2.63232 -2.93579 0.24058 0.06437 -2.58092 2.51498 -0.13031 -0.69905 2.40777 0.54405 -2.63232 2.93579 -0.24058 -2.60635 0.53524 2.60635 -0.53524 0.00000 3.14159 3.14159 -0.79682 0.79682 0.00000 2.34478 -2.34478 -2.66946 0.37372 -0.30206 2.74111 1.65213 -1.58788 2.66946 -0.37372 0.30206 -2.74111 -1.65213 1.58788 0.29258 -2.88449 -2.95589 0.15022 -0.29258 2.88449 2.95589 -0.15022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.000774 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.444495e-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 1.5148 1.639 1.094 1.4384 1.639 1.094 1.4384 1.0917 1.3837 1.0934 1.4535 1.0957 1.5481 1.5481 1.0923 1.3671 1.0936 1.0923 1.3671 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 115.1502 119.4081 111.5521 115.0755 119.5733 115.1502 119.4081 111.5521 115.0755 119.5733 115.4227 115.0553 115.4227 115.0553 122.5231 121.2689 118.3607 120.3704 116.1808 113.7472 113.7472 113.3656 113.3656 81.7588 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 116.3126 119.078 124.3409 120.1895 118.8999 120.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -152.9376 152.9376 0.0 -3.6857 147.8752 -144.0991 7.4618 40.0428 -137.976 -31.1785 150.8026 -168.22 13.7611 3.6857 -147.8752 144.0991 -7.4618 -40.0428 137.976 31.1785 -150.8026 168.22 -13.7611 -149.3291 30.6709 149.3291 -30.6709 0.0 180.0 180.0 -45.6439 45.6439 0.0 134.3561 -134.3561 -152.9172 21.39 -17.2619 157.0453 94.6982 -90.9946 152.9172 -21.39 17.2619 -157.0453 -94.6982 90.9946 16.7829 -165.238 -169.3992 8.5799 -16.7829 165.238 169.3992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 429.2177987181 18 18 12 2.25e+00 60 F 0.000000 1.514808 0.000000 1.639031 1.639031 0.000000 1.094007 2.213617 2.280497 0.000000 2.213617 1.094007 2.280497 2.444697 0.000000 2.326935 2.326935 1.091728 2.510607 2.510607 0.000000 2.553809 2.553809 1.383697 3.415774 3.415774 2.175047 0.000000 3.530265 3.530265 2.163470 4.262661 4.262661 2.538209 1.093364 0.000000 2.869999 2.869999 2.436794 3.924718 3.924718 3.452454 1.453491 2.216988 0.000000 3.936863 3.936863 3.401999 4.972364 4.972364 4.331699 2.172177 2.490011 1.095654 0.000000 2.432233 2.997548 2.924697 3.407293 4.069823 3.966854 2.514255 3.417916 1.548088 2.223156 0.000000 3.448081 4.012792 4.007102 4.355613 5.076510 5.043956 3.449628 4.228301 2.255811 2.484846 1.092265 0.000000 1.438408 2.550189 2.598807 2.195258 3.460601 3.483472 2.839937 3.817959 2.514509 3.414554 1.367119 2.178714 0.000000 2.187565 3.447206 3.561737 2.517276 4.218003 4.317993 3.871653 4.787767 3.514815 4.303573 2.144689 2.548558 1.093606 0.000000 2.997548 2.432233 2.924697 4.069823 3.407293 3.966854 2.514255 3.417916 1.548088 2.223156 2.026352 2.613248 2.793020 3.754247 0.000000 4.012792 3.448081 4.007102 5.076510 4.355613 5.043956 3.449628 4.228301 2.255811 2.484846 2.613248 2.781365 3.590120 4.418994 1.092265 0.000000 2.550189 1.438408 2.598807 3.460601 2.195258 3.483472 2.839937 3.817959 2.514509 3.414554 2.793020 3.590120 2.927400 3.861684 1.367119 2.178714 0.000000 3.447206 2.187565 3.561737 4.218003 2.517276 4.317993 3.871653 4.787767 3.514815 4.303573 3.754247 4.418994 3.861684 4.685601 2.144689 2.548558 1.093606 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:.028,-1.3099,.7574;.028,-1.3099,-.7574;-1.3261,-.7815,0;-.1273,-2.288,1.2223;-.1273,-2.288,-1.2223;-2.1657,-1.4792,0;-1.4996,.5913,0;-2.4979,1.0371,0;-.3173,1.4367,0;-.4959,2.5177,0;.7661,.9935,1.0132;1.4258,1.7779,1.3907;.7661,-.2973,1.4637;1.3495,-.5849,2.3428;.7661,.9935,-1.0132;1.4258,1.7779,-1.3907;.7661,-.2973,-1.4637;1.3495,-.5849,-2.3428; 2.5180480 2.2251611 2.0882650 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(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 -347.596327672 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 J ints in memory in symmetry-blocked form, NReq=104188309. 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= 2.50D+02 1.34D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 8.69D+01 2.52D+00. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 1.40D+00 1.62D-01. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.35D-03 5.25D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.23D-06 2.07D-04. 10 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.56D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 5.63D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 81.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT320.400S Fri Mar 1 16:04:37 2024 -10.12681 -10.12466 -10.12452 -10.12026 -10.11839 -10.11577 -10.11576 -10.08869 -10.08868 -1.02139 -0.93200 -0.87924 -0.87657 -0.77417 -0.75026 -0.73765 -0.67648 -0.63590 -0.62331 -0.61127 -0.59087 -0.58927 -0.58086 -0.51872 -0.51380 -0.50344 -0.50299 -0.50019 -0.46553 -0.42444 -0.37435 -0.28761 -0.22541 -0.16847 -0.12823 -0.08933 -0.07679 -0.06752 -0.05644 -0.05092 -0.03615 -0.00956 -0.00325 0.00133 0.01186 0.02561 0.02957 0.05310 0.06054 0.06558 0.17237 0.19218 0.20311 0.21061 0.25013 0.29273 0.29321 0.30396 0.31040 0.32784 0.34420 0.35037 0.37208 0.41098 0.41159 0.42408 0.42838 0.44065 0.44804 0.45910 0.48536 0.56803 0.57363 0.58027 0.60589 0.61388 0.61872 0.62605 0.63012 0.63794 0.64436 0.64583 0.65464 0.67545 0.67629 0.71866 0.77327 0.77971 0.82653 0.89539 0.89993 0.98145 1.01250 1.08072 1.09148 1.11290 1.16725 1.23198 1.24503 1.26375 1.26776 1.30109 1.32123 1.35820 1.40169 1.47421 1.48734 1.51628 1.54346 1.54733 1.57200 1.64549 1.67432 1.73762 1.75695 1.79453 1.79470 1.81835 1.83141 1.86716 1.92659 1.94661 1.95812 1.97550 2.04496 2.05507 2.10739 2.13734 2.16871 2.18964 2.24556 2.25566 2.29510 2.30992 2.35857 2.36703 2.38530 2.39741 2.45938 2.50201 2.62632 2.62999 2.81019 2.82426 3.82833 3.93704 3.96326 4.00192 4.10245 4.13030 4.19342 4.30591 4.37975 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 -0.204266 -0.204266 -0.237812 0.246963 0.246963 0.251591 0.092152 0.246302 -0.312398 0.239974 -0.172428 0.241709 0.014497 0.233621 -0.172428 0.241709 0.014497 0.233621 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 0.042697 0.042697 0.013779 0.338454 -0.072424 0.069281 0.248118 0.069281 0.248118 1.00000 77.002 4.348 89.879 0.000 -0.000 76.390 179.535 4.430 206.989 -0.000 0.000 164.324 -210.2123 0.0006 0.0008 0.0009 5.9927 10.8039 12.9067 271.9124 388.0404 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' -210.2122 271.9122 388.0402 450.7241 457.7516 477.9027 509.4464 581.4397 600.9411 653.3210 707.8698 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