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 9 9 C3H[SGH(C3H3),X(C6H6)] C3H[SGH(C3H3),X(C6H6)] RwB97X def2SVP FOpt #opt=(maxcyc=15,gdiis) freq wB97X/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6256,0;0,2.7065,0;0,.9197,1.1969;0,.9197,-1.1969;0,1.4263,-2.15;0,1.4263,2.15;1.4078,-.8128,0;2.3439,-1.3532,0;.7965,-.4599,1.1969;.7965,-.4599,-1.1969;1.2352,-.7132,-2.15;1.2352,-.7132,2.15;-1.4078,-.8128,0;-2.3439,-1.3532,0;-.7965,-.4599,1.1969;-.7965,-.4599,-1.1969;-1.2352,-.7132,-2.15;-1.2352,-.7132,2.15; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo/wB97X/B_SVP.log # opt=(maxcyc=15,gdiis) freq wB97X/def2SVP 1/6=15,18=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=1,74=-57/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=15,18=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=-57/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=15,18=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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0809 1.3895 1.3895 1.0794 1.593 1.593 1.0794 1.593 1.593 1.0809 1.3895 1.3895 1.0794 1.593 1.0794 1.593 1.0809 1.3895 1.3895 1.0794 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.53 120.53 118.94 121.4798 116.0995 116.0995 113.9816 113.9816 121.4798 116.0995 116.0995 113.9816 113.9816 120.53 120.53 118.9401 116.0995 113.9817 121.4798 116.0995 113.9816 116.0995 113.9817 121.4798 116.0995 113.9816 120.53 120.53 118.9401 116.0995 113.9817 116.0995 113.9816 121.4798 116.0995 113.9817 116.0995 113.9816 121.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D57 D58 D59 D60 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0 -146.167 146.167 180.0 33.833 -33.833 0.0 146.167 -146.167 180.0 -33.833 33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 148.6884 -148.6884 0.0 146.1671 0.0 -146.167 -33.8329 180.0 33.833 -146.1671 0.0 146.167 33.8329 -180.0 -33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 -146.1671 146.167 0.0 33.8329 -33.833 -180.0 146.1671 -146.167 0.0 -33.8329 33.833 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 105 75 A' A" 99 72 A' A" 288 180 437.1089407679 4 4.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01864 0.01902 0.02228 0.02228 0.02228 0.02607 0.02607 0.02632 0.02632 0.02683 0.02856 0.02856 0.02961 0.08449 0.09243 0.09243 0.09607 0.09607 0.10626 0.10626 0.12287 0.13811 0.13811 0.16000 0.16000 0.16000 0.20835 0.21196 0.21196 0.21744 0.21744 0.23282 0.23497 0.35886 0.35886 0.35967 0.36064 0.36064 0.36064 0.36064 0.36064 0.37566 0.40419 0.40419 0.44672 0.44926 0.44926 0.49391 1 2 0.00010966 0.00000001 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 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 D57 D58 D59 D60 2.06301 2.64387 2.64387 2.06345 2.99721 2.99721 2.06345 2.99721 2.99721 2.06301 2.64387 2.64387 2.06345 2.99721 2.06345 2.99721 2.06301 2.64387 2.64387 2.06345 2.06345 2.10758 2.10758 2.06802 2.11057 2.02959 2.02959 1.99416 1.99412 2.11057 2.02959 2.02959 1.99416 1.99412 2.10758 2.10758 2.06802 2.02959 1.99412 2.11057 2.02959 1.99416 2.02959 1.99412 2.11057 2.02959 1.99416 2.10758 2.10758 2.06802 2.02959 1.99416 2.02959 1.99412 2.11057 2.02959 1.99416 2.02959 1.99412 2.11057 0.00002 -2.55004 2.54999 -3.14156 0.59156 -0.59159 -0.00002 2.55004 -2.54999 3.14156 -0.59156 0.59159 0.00001 2.58920 -2.58925 -0.00007 0.00001 -2.58925 2.58920 -0.00007 -0.00001 -2.58920 2.58925 0.00007 -0.00001 2.58925 -2.58920 0.00007 2.54999 0.00002 -2.55004 -0.59159 -3.14156 0.59156 -2.54999 -0.00002 2.55004 0.59159 3.14156 -0.59156 0.00001 2.58920 -2.58925 -0.00007 -0.00001 -2.58920 2.58925 0.00007 -2.55004 2.54999 0.00002 0.59156 -0.59159 -3.14156 2.55004 -2.54999 -0.00002 -0.59156 0.59159 3.14156 0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00005 0.00002 0.00005 0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00006 -0.00005 -0.00005 0.00004 0.00013 0.00013 0.00004 0.00013 0.00013 0.00006 -0.00005 -0.00005 0.00004 0.00013 0.00004 0.00013 0.00006 -0.00005 -0.00005 0.00004 0.00004 0.00002 0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00002 -0.00005 0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00008 0.00008 0.00000 0.00008 0.00008 0.00004 -0.00002 -0.00002 0.00000 0.00008 0.00000 0.00008 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00007 0.00014 -0.00016 -0.00006 -0.00006 0.00018 0.00021 -0.00016 -0.00006 -0.00006 0.00018 0.00021 -0.00007 -0.00007 0.00014 -0.00006 0.00021 -0.00016 -0.00006 0.00018 -0.00006 0.00021 -0.00016 -0.00006 0.00018 -0.00007 -0.00007 0.00014 -0.00006 0.00018 -0.00006 0.00021 -0.00016 -0.00006 0.00018 -0.00006 0.00021 -0.00016 -0.00002 -0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00000 -0.00007 0.00012 0.00005 -0.00000 0.00012 -0.00007 0.00005 0.00000 0.00007 -0.00012 -0.00005 0.00000 -0.00012 0.00007 -0.00005 0.00003 -0.00002 -0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00007 0.00012 0.00005 0.00000 0.00007 -0.00012 -0.00005 -0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00003 0.00010 -0.00006 -0.00006 0.00004 0.00021 0.00021 0.00004 0.00021 0.00021 0.00010 -0.00006 -0.00006 0.00004 0.00021 0.00004 0.00021 0.00010 -0.00006 -0.00006 0.00004 0.00004 -0.00005 -0.00005 0.00010 -0.00012 -0.00004 -0.00004 0.00013 0.00016 -0.00012 -0.00004 -0.00004 0.00013 0.00016 -0.00005 -0.00005 0.00010 -0.00004 0.00016 -0.00012 -0.00004 0.00013 -0.00004 0.00016 -0.00012 -0.00004 0.00013 -0.00005 -0.00005 0.00010 -0.00004 0.00013 -0.00004 0.00016 -0.00012 -0.00004 0.00013 -0.00004 0.00016 -0.00012 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00000 -0.00005 0.00010 0.00006 -0.00000 0.00010 -0.00005 0.00006 0.00000 0.00005 -0.00010 -0.00006 0.00000 -0.00010 0.00005 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00005 0.00010 0.00006 0.00000 0.00005 -0.00010 -0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 2.06312 2.64381 2.64381 2.06349 2.99742 2.99742 2.06349 2.99742 2.99742 2.06312 2.64381 2.64381 2.06349 2.99742 2.06349 2.99742 2.06312 2.64381 2.64381 2.06349 2.06349 2.10753 2.10753 2.06812 2.11045 2.02955 2.02954 1.99428 1.99428 2.11045 2.02955 2.02954 1.99428 1.99428 2.10753 2.10753 2.06812 2.02954 1.99428 2.11045 2.02955 1.99428 2.02954 1.99428 2.11045 2.02955 1.99428 2.10753 2.10753 2.06812 2.02955 1.99428 2.02954 1.99428 2.11045 2.02955 1.99428 2.02954 1.99428 2.11045 0.00000 -2.55004 2.55002 -3.14159 0.59155 -0.59157 -0.00000 2.55004 -2.55002 3.14159 -0.59155 0.59157 0.00001 2.58915 -2.58915 -0.00001 0.00001 -2.58915 2.58915 -0.00001 -0.00001 -2.58915 2.58915 0.00001 -0.00001 2.58915 -2.58915 0.00001 2.55002 0.00000 -2.55004 -0.59157 -3.14159 0.59155 -2.55002 -0.00000 2.55004 0.59157 3.14159 -0.59155 0.00001 2.58915 -2.58915 -0.00001 -0.00001 -2.58915 2.58915 0.00001 -2.55004 2.55002 0.00000 0.59155 -0.59157 -3.14159 2.55004 -2.55002 -0.00000 -0.59155 0.59157 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000019 0.000453 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.941295e-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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0917 1.3991 1.3991 1.0919 1.5861 1.5861 1.0919 1.5861 1.5861 1.0917 1.3991 1.3991 1.0919 1.5861 1.0919 1.5861 1.0917 1.3991 1.3991 1.0919 1.0919 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7556 120.7556 118.4888 120.9267 116.2871 116.2867 114.2567 114.2544 120.9267 116.2871 116.2867 114.2567 114.2544 120.7556 120.7556 118.4888 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 120.7556 120.7556 118.4888 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 0.0013 -146.1067 146.1037 -179.998 33.8941 -33.8955 -0.0013 146.1067 -146.1037 179.998 -33.8941 33.8955 0.0006 148.3502 -148.3533 -0.0038 0.0006 -148.3533 148.3502 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -0.0006 148.3533 -148.3502 0.0038 146.1037 0.0013 -146.1067 -33.8955 -179.998 33.8941 -146.1037 -0.0013 146.1067 33.8955 179.998 -33.8941 0.0006 148.3502 -148.3533 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -146.1067 146.1037 0.0013 33.8941 -33.8955 -179.998 146.1067 -146.1037 -0.0013 -33.8941 33.8955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6256,0;0,2.7065,0;0,.9197,1.1969;0,.9197,-1.1969;0,1.4263,-2.15;0,1.4263,2.15;1.4078,-.8128,0;2.3439,-1.3532,0;.7965,-.4599,1.1969;.7965,-.4599,-1.1969;1.2352,-.7132,-2.15;1.2352,-.7132,2.15;-1.4078,-.8128,0;-2.3439,-1.3532,0;-.7965,-.4599,1.1969;-.7965,-.4599,-1.1969;-1.2352,-.7132,-2.15;-1.2352,-.7132,2.15; 0.000000 1.080895 0.000000 1.389506 2.150574 0.000000 1.389506 2.150574 2.393740 0.000000 2.159246 2.502285 3.385026 1.079426 0.000000 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 2.815571 3.790381 2.532967 2.532967 3.408528 3.408528 0.000000 3.790381 4.687736 3.477430 3.477430 4.224008 4.224008 1.080896 0.000000 2.532967 3.477429 1.592996 2.875348 3.923495 2.258445 1.389506 2.150574 0.000000 2.532967 3.477429 2.875348 1.592996 2.258445 3.923495 1.389506 2.150574 2.393740 0.000000 3.408529 4.224008 3.923495 2.258445 2.470448 4.959202 2.159246 2.502285 3.385026 1.079426 0.000000 3.408529 4.224008 2.258445 3.923495 4.959202 2.470448 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 2.815571 3.790381 2.532967 2.532967 3.408528 3.408528 2.815570 3.790380 2.532966 2.532966 3.408528 3.408528 0.000000 3.790381 4.687736 3.477430 3.477430 4.224008 4.224008 3.790380 4.687736 3.477429 3.477429 4.224007 4.224007 1.080896 0.000000 2.532967 3.477429 1.592996 2.875348 3.923495 2.258445 2.532966 3.477429 1.592996 2.875348 3.923495 2.258445 1.389506 2.150574 0.000000 2.532967 3.477429 2.875348 1.592996 2.258445 3.923495 2.532966 3.477429 2.875348 1.592996 2.258445 3.923495 1.389506 2.150574 2.393740 0.000000 3.408529 4.224008 3.923495 2.258445 2.470448 4.959202 3.408528 4.224007 3.923495 2.258445 2.470448 4.959202 2.159246 2.502285 3.385026 1.079426 0.000000 3.408529 4.224008 2.258445 3.923495 4.959202 2.470448 3.408528 4.224007 2.258445 3.923495 4.959202 2.470448 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6256,0,0;-2.7065,0,0;-.9197,0,1.1969;-.9197,0,-1.1969;-1.4263,0,-2.15;-1.4263,0,2.15;.8128,1.4078,0;1.3532,2.3439,0;.4599,.7965,1.1969;.4599,.7965,-1.1969;.7132,1.2352,-2.15;.7132,1.2352,2.15;.8128,-1.4078,0;1.3532,-2.3439,0;.4599,-.7965,1.1969;.4599,-.7965,-1.1969;.7132,-1.2352,-2.15;.7132,-1.2352,2.15; 2.6531711 2.2328974 2.2328974 -10.49500 -10.49500 -10.49495 -10.49495 -10.49492 -10.49492 -10.47335 -10.47335 -10.47327 -1.25587 -1.15714 -1.08562 -1.08562 -0.96745 -0.93525 -0.93525 -0.86353 -0.79829 -0.79829 -0.79466 -0.76319 -0.75598 -0.75598 -0.66859 -0.66563 -0.66563 -0.66149 -0.66149 -0.59203 -0.59203 -0.48517 -0.15790 -0.15790 -0.02954 -0.01162 0.01641 0.03791 0.03791 0.05909 0.05909 0.06734 0.10707 0.10707 0.13803 0.13803 0.14564 0.14564 0.15456 0.15523 0.16703 0.24880 0.27292 0.27292 0.30309 0.33831 0.33831 0.34037 0.40025 0.40237 0.40237 0.42287 0.42287 0.45855 0.45855 0.46815 0.46815 0.50237 0.51157 0.51596 0.51596 0.56939 0.56939 0.57238 0.57368 0.59325 0.59325 0.62218 0.64064 0.64665 0.64665 0.65712 0.67307 0.67307 0.69478 0.70110 0.70110 0.70247 0.71412 0.71412 0.76232 0.76232 0.88991 0.88991 0.97234 0.97234 1.03923 1.08572 1.21592 1.21592 1.24719 1.24728 1.38087 1.39405 1.39405 1.42373 1.42373 1.51070 1.52482 1.52482 1.53639 1.53639 1.59577 1.61564 1.61564 1.71259 1.71996 1.71996 1.72178 1.72178 1.73174 1.73528 1.78655 1.82211 1.82211 1.85519 1.87410 1.87410 1.88753 1.89332 1.89332 1.90122 1.90122 1.93326 1.93496 1.98019 2.01271 2.01271 2.07382 2.07382 2.10919 2.10919 2.17043 2.20144 2.20144 2.31065 2.31065 2.32132 2.32132 2.42557 2.43042 2.43155 2.43155 2.52379 2.58244 2.58244 2.61523 2.69942 2.69942 2.69977 2.74768 2.75344 2.75344 2.75957 2.76971 2.87637 2.87637 3.03472 3.03472 3.04552 3.37559 3.37559 1-A'. -0.0000 -0.0000 -0.0000 0.0000 -42.8199 -42.8199 -34.9859 0.0000 0.0000 0.0000 -2.6113 -2.6113 5.2227 0.0000 0.0000 0.0000 -16.0765 -0.0001 -0.0000 16.0765 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -267.8307 -267.8307 -322.7394 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -89.2769 -105.2312 -105.2312 -0.0000 0.0000 -0.0000 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6312,0;0,2.7229,0;0,.9157,1.2023;0,.9157,-1.2023;0,1.4337,-2.1636;0,1.4337,2.1636;1.4126,-.8156,0;2.3581,-1.3614,0;.793,-.4579,1.2023;.793,-.4579,-1.2023;1.2416,-.7168,-2.1636;1.2416,-.7168,2.1636;-1.4126,-.8156,0;-2.3581,-1.3614,0;-.793,-.4578,1.2023;-.793,-.4578,-1.2023;-1.2416,-.7169,-2.1636;-1.2416,-.7169,2.1636; 0.000000 1.091699 0.000000 1.399078 2.170565 0.000000 1.399078 2.170565 2.404613 0.000000 2.172562 2.518537 3.405495 1.091930 0.000000 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 2.825262 3.810012 2.537405 2.537405 3.425756 3.425756 0.000000 3.809998 4.716141 3.491612 3.491612 4.249030 4.249030 1.091699 0.000000 2.537410 3.491627 1.586054 2.880578 3.941567 2.265141 1.399078 2.170565 0.000000 2.537410 3.491627 2.880578 1.586054 2.265141 3.941567 1.399078 2.170565 2.404613 0.000000 3.425730 4.249006 3.941551 2.265114 2.483200 4.989025 2.172562 2.518537 3.405495 1.091930 0.000000 3.425730 4.249006 2.265114 3.941551 4.989025 2.483200 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 2.825262 3.809998 2.537410 2.537410 3.425730 3.425730 2.825262 3.810012 2.537405 2.537405 3.425756 3.425756 0.000000 3.810012 4.716141 3.491627 3.491627 4.249006 4.249006 3.809998 4.716141 3.491612 3.491612 4.249030 4.249030 1.091699 0.000000 2.537405 3.491612 1.586054 2.880578 3.941551 2.265114 2.537410 3.491627 1.586054 2.880578 3.941567 2.265141 1.399078 2.170565 0.000000 2.537405 3.491612 2.880578 1.586054 2.265114 3.941551 2.537410 3.491627 2.880578 1.586054 2.265141 3.941567 1.399078 2.170565 2.404613 0.000000 3.425756 4.249030 3.941567 2.265141 2.483200 4.989025 3.425730 4.249006 3.941551 2.265114 2.483200 4.989025 2.172562 2.518537 3.405495 1.091930 0.000000 3.425756 4.249030 2.265141 3.941567 4.989025 2.483200 3.425730 4.249006 2.265114 3.941551 4.989025 2.483200 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8156,-1.4126,0;-1.3614,-2.3581,0;-.4579,-.793,1.2023;-.4579,-.793,-1.2023;-.7168,-1.2416,-2.1636;-.7168,-1.2416,2.1636;-.8156,1.4126,0;-1.3615,2.3581,0;-.4579,.793,1.2023;-.4579,.793,-1.2023;-.7169,1.2416,-2.1636;-.7169,1.2416,2.1636;1.6312,0,0;2.7229,0,0;.9157,0,1.2023;.9157,0,-1.2023;1.4337,0,-2.1636;1.4337,0,2.1636; 2.6459084 2.2176751 2.2176751 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (E')|(E')|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(A')|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 -0.000002891 0.001722378 0.000000000 -0.000002724 0.008052546 0.000000000 -0.000003217 -0.012308255 -0.001004212 -0.000003217 -0.012308255 0.001004212 0.000000504 0.004633254 -0.007745144 0.000000504 0.004633254 0.007745144 0.001493068 -0.000858685 -0.000000000 0.006975072 -0.004023914 -0.000000000 -0.010657653 0.006156913 -0.001004212 -0.010657653 0.006156913 0.001004212 0.004012264 -0.002317064 -0.007745144 0.004012264 -0.002317064 0.007745144 -0.001490177 -0.000863693 0.000000000 -0.006972347 -0.004028632 -0.000000000 0.010660870 0.006151342 -0.001004212 0.010660870 0.006151342 0.001004212 -0.004012768 -0.002316191 -0.007745144 -0.004012768 -0.002316191 0.007745144 0.012308255 0.005455486 8 -347.679890491 PT169.400S Fri Mar 1 16:09:23 2024 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.231604 0.090995 -0.106611 -0.106611 0.111978 0.111978 0.231604 0.090995 -0.106611 -0.106611 0.111978 0.111978 0.231604 0.090995 -0.106611 -0.106611 0.111978 0.111978 1.00000 -10.49607 -10.49606 -10.49601 -10.49601 -10.49598 -10.49598 -10.47609 -10.47609 -10.47601 -1.25468 -1.15855 -1.08158 -1.08158 -0.96667 -0.93147 -0.93147 -0.85983 -0.79588 -0.79588 -0.79342 -0.76112 -0.75117 -0.75117 -0.66950 -0.66095 -0.66095 -0.65947 -0.65947 -0.59247 -0.59247 -0.48192 -0.16014 -0.16014 -0.03253 -0.00820 0.01351 0.03617 0.03617 0.05923 0.05923 0.06521 0.10496 0.10496 0.13830 0.13830 0.14719 0.14719 0.15086 0.15503 0.16269 0.25041 0.27149 0.27149 0.30422 0.33360 0.33360 0.33881 0.39720 0.40243 0.40243 0.42326 0.42326 0.45651 0.45651 0.46949 0.46949 0.50179 0.50398 0.51290 0.51290 0.56575 0.56575 0.56870 0.57307 0.58783 0.58783 0.61620 0.63915 0.64209 0.64209 0.65624 0.67099 0.67099 0.68754 0.69690 0.69742 0.69742 0.71214 0.71214 0.76007 0.76007 0.88910 0.88910 0.96984 0.96984 1.03058 1.08311 1.21176 1.21176 1.24620 1.24881 1.37635 1.39549 1.39549 1.42142 1.42142 1.50388 1.52677 1.52677 1.53201 1.53201 1.58750 1.61530 1.61530 1.71215 1.71341 1.71341 1.71695 1.71868 1.71868 1.73431 1.78039 1.81939 1.81939 1.85228 1.86721 1.86721 1.87262 1.88929 1.88929 1.89129 1.89129 1.92180 1.92752 1.96563 2.00268 2.00268 2.05869 2.05869 2.09615 2.09615 2.15501 2.19746 2.19746 2.30433 2.30433 2.31099 2.31099 2.40781 2.41584 2.41584 2.42506 2.52657 2.57315 2.57315 2.60575 2.67564 2.67813 2.67813 2.72406 2.73431 2.73431 2.74400 2.75608 2.86347 2.86347 3.00568 3.00568 3.01280 3.34725 3.34725 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -42.7958 -42.7958 -34.9395 -0.0000 0.0000 0.0000 -2.6188 -2.6188 5.2375 -0.0000 0.0000 0.0000 16.4634 -0.0010 0.0000 -16.4634 0.0010 0.0000 -0.0000 0.0000 0.0000 0.0000 -268.3098 -268.3098 -325.4971 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -89.4366 -105.9662 -105.9662 -0.0000 -0.0000 -0.0000 (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E')|(E')|(A")|(A")|(E")|(E")|(A')|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E')|(E')|(A")|(A")|(E")|(E")|(A')|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(E")|(E")|(A')|(E')|(E') (A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (A")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') 0 1-A' -347.6798905 2.139E-9 3.693E-5 -1.9469916,-1.9469916,3.8939832,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. -0.000000275 -0.000087369 0.000000000 0.000000251 0.000040783 0.000000000 -0.000004100 0.000076605 -0.000019693 -0.000004100 0.000076605 0.000019693 0.000002537 0.000036723 0.000001044 0.000002537 0.000036723 -0.000001044 -0.000075526 0.000043923 0.000000000 0.000035194 -0.000020608 0.000000000 0.000068391 -0.000034752 -0.000019693 0.000068391 -0.000034752 0.000019693 0.000030535 -0.000020559 0.000001044 0.000030535 -0.000020559 -0.000001044 0.000075801 0.000043446 -0.000000000 -0.000035444 -0.000020174 -0.000000000 -0.000064291 -0.000041853 -0.000019693 -0.000064291 -0.000041853 0.000019693 -0.000033072 -0.000016165 0.000001044 -0.000033072 -0.000016165 -0.000001044 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6312,0;0,2.7229,0;0,.9157,1.2023;0,.9157,-1.2023;0,1.4337,-2.1636;0,1.4337,2.1636;1.4126,-.8156,0;2.3581,-1.3614,0;.793,-.4579,1.2023;.793,-.4579,-1.2023;1.2416,-.7168,-2.1636;1.2416,-.7168,2.1636;-1.4126,-.8156,0;-2.3581,-1.3614,0;-.793,-.4578,1.2023;-.793,-.4578,-1.2023;-1.2416,-.7169,-2.1636;-1.2416,-.7169,2.1636; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RwB97X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6312,0;0,2.7229,0;0,.9157,1.2023;0,.9157,-1.2023;0,1.4337,-2.1636;0,1.4337,2.1636;1.4126,-.8156,0;2.3581,-1.3614,0;.793,-.4579,1.2023;.793,-.4579,-1.2023;1.2416,-.7168,-2.1636;1.2416,-.7168,2.1636;-1.4126,-.8156,0;-2.3581,-1.3614,0;-.793,-.4578,1.2023;-.793,-.4578,-1.2023;-1.2416,-.7169,-2.1636;-1.2416,-.7169,2.1636; 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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0917 1.3991 1.3991 1.0919 1.5861 1.5861 1.0919 1.5861 1.5861 1.0917 1.3991 1.3991 1.0919 1.5861 1.0919 1.5861 1.0917 1.3991 1.3991 1.0919 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7556 120.7556 118.4888 120.9267 116.2871 116.2867 114.2567 114.2544 120.9267 116.2871 116.2867 114.2567 114.2544 120.7556 120.7556 118.4888 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 120.7556 120.7556 118.4888 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0013 -146.1067 146.1037 -179.998 33.8941 -33.8955 -0.0013 146.1067 -146.1037 179.998 -33.8941 33.8955 0.0006 148.3502 -148.3533 -0.0038 0.0006 -148.3533 148.3502 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -0.0006 148.3533 -148.3502 0.0038 146.1037 0.0013 -146.1067 -33.8955 -179.998 33.8941 -146.1037 -0.0013 146.1067 33.8955 179.998 -33.8941 0.0006 148.3502 -148.3533 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -146.1067 146.1037 0.0013 33.8941 -33.8955 -179.998 146.1067 -146.1037 -0.0013 -33.8941 33.8955 179.998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00973 0.00973 0.01009 0.01250 0.01250 0.01667 0.01932 0.01932 0.01958 0.02253 0.02447 0.02790 0.02790 0.04063 0.04063 0.05647 0.05647 0.06151 0.06151 0.06390 0.07472 0.10403 0.10403 0.10697 0.10697 0.10959 0.14824 0.14862 0.14862 0.15244 0.20208 0.20208 0.24030 0.33282 0.37022 0.37022 0.37061 0.37061 0.37139 0.37152 0.37217 0.37217 0.37279 0.39147 0.39147 0.41980 0.41980 0.50303 Angle between quadratic step and forces= 28.90 degrees. 1 2 0.00016935 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 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 D57 D58 D59 D60 2.06301 2.64387 2.64387 2.06345 2.99721 2.99721 2.06345 2.99721 2.99721 2.06301 2.64387 2.64387 2.06345 2.99721 2.06345 2.99721 2.06301 2.64387 2.64387 2.06345 2.06345 2.10758 2.10758 2.06802 2.11057 2.02959 2.02959 1.99416 1.99412 2.11057 2.02959 2.02959 1.99416 1.99412 2.10758 2.10758 2.06802 2.02959 1.99412 2.11057 2.02959 1.99416 2.02959 1.99412 2.11057 2.02959 1.99416 2.10758 2.10758 2.06802 2.02959 1.99416 2.02959 1.99412 2.11057 2.02959 1.99416 2.02959 1.99412 2.11057 0.00002 -2.55004 2.54999 -3.14156 0.59156 -0.59159 -0.00002 2.55004 -2.54999 3.14156 -0.59156 0.59159 0.00001 2.58920 -2.58925 -0.00007 0.00001 -2.58925 2.58920 -0.00007 -0.00001 -2.58920 2.58925 0.00007 -0.00001 2.58925 -2.58920 0.00007 2.54999 0.00002 -2.55004 -0.59159 -3.14156 0.59156 -2.54999 -0.00002 2.55004 0.59159 3.14156 -0.59156 0.00001 2.58920 -2.58925 -0.00007 -0.00001 -2.58920 2.58925 0.00007 -2.55004 2.54999 0.00002 0.59156 -0.59159 -3.14156 2.55004 -2.54999 -0.00002 -0.59156 0.59159 3.14156 0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00005 0.00002 0.00005 0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00007 0.00005 0.00026 0.00026 0.00005 0.00026 0.00026 0.00012 -0.00007 -0.00007 0.00005 0.00026 0.00005 0.00026 0.00012 -0.00007 -0.00007 0.00005 0.00005 -0.00010 -0.00010 0.00020 -0.00020 -0.00009 -0.00008 0.00023 0.00027 -0.00020 -0.00009 -0.00008 0.00023 0.00027 -0.00010 -0.00010 0.00020 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00010 -0.00010 0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00002 -0.00000 0.00005 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00009 0.00014 0.00007 -0.00001 0.00014 -0.00009 0.00007 0.00001 0.00009 -0.00014 -0.00007 0.00001 -0.00014 0.00009 -0.00007 0.00005 -0.00002 -0.00000 0.00004 -0.00004 -0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00009 0.00014 0.00007 0.00001 0.00009 -0.00014 -0.00007 -0.00000 0.00005 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00002 0.00002 -0.00004 0.00004 0.00012 -0.00007 -0.00007 0.00005 0.00026 0.00026 0.00005 0.00026 0.00026 0.00012 -0.00007 -0.00007 0.00005 0.00026 0.00005 0.00026 0.00012 -0.00007 -0.00007 0.00005 0.00005 -0.00010 -0.00010 0.00020 -0.00020 -0.00009 -0.00008 0.00023 0.00027 -0.00020 -0.00009 -0.00008 0.00023 0.00027 -0.00010 -0.00010 0.00020 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00010 -0.00010 0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00009 0.00023 -0.00008 0.00027 -0.00020 -0.00002 -0.00000 0.00005 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00009 0.00014 0.00007 -0.00001 0.00014 -0.00009 0.00007 0.00001 0.00009 -0.00014 -0.00007 0.00001 -0.00014 0.00009 -0.00007 0.00005 -0.00002 -0.00000 0.00004 -0.00004 -0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00009 0.00014 0.00007 0.00001 0.00009 -0.00014 -0.00007 -0.00000 0.00005 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00002 0.00002 -0.00004 0.00004 2.06313 2.64380 2.64380 2.06350 2.99747 2.99747 2.06350 2.99747 2.99747 2.06313 2.64380 2.64380 2.06350 2.99747 2.06350 2.99747 2.06313 2.64380 2.64380 2.06350 2.06350 2.10748 2.10748 2.06822 2.11037 2.02950 2.02950 1.99438 1.99438 2.11037 2.02950 2.02950 1.99438 1.99438 2.10748 2.10748 2.06822 2.02950 1.99438 2.11037 2.02950 1.99438 2.02950 1.99438 2.11037 2.02950 1.99438 2.10748 2.10748 2.06822 2.02950 1.99438 2.02950 1.99438 2.11037 2.02950 1.99438 2.02950 1.99438 2.11037 0.00000 -2.55004 2.55004 3.14159 0.59155 -0.59155 0.00000 2.55004 -2.55004 -3.14159 -0.59155 0.59155 0.00000 2.58911 -2.58911 -0.00000 0.00000 -2.58911 2.58911 -0.00000 -0.00000 -2.58911 2.58911 0.00000 -0.00000 2.58911 -2.58911 0.00000 2.55004 0.00000 -2.55004 -0.59155 3.14159 0.59155 -2.55004 -0.00000 2.55004 0.59155 -3.14159 -0.59155 0.00000 2.58911 -2.58911 -0.00000 -0.00000 -2.58911 2.58911 0.00000 -2.55004 2.55004 0.00000 0.59155 -0.59155 3.14159 2.55004 -2.55004 -0.00000 -0.59155 0.59155 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000019 0.000711 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.247748e-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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0917 1.3991 1.3991 1.0919 1.5861 1.5861 1.0919 1.5861 1.5861 1.0917 1.3991 1.3991 1.0919 1.5861 1.0919 1.5861 1.0917 1.3991 1.3991 1.0919 1.0919 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7556 120.7556 118.4888 120.9267 116.2871 116.2867 114.2567 114.2544 120.9267 116.2871 116.2867 114.2567 114.2544 120.7556 120.7556 118.4888 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 120.7556 120.7556 118.4888 116.2871 114.2567 116.2867 114.2544 120.9267 116.2871 114.2567 116.2867 114.2544 120.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 0.0013 -146.1067 146.1037 180.002 33.8941 -33.8955 -0.0013 146.1067 -146.1037 -180.002 -33.8941 33.8955 0.0006 148.3502 -148.3533 -0.0038 0.0006 -148.3533 148.3502 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -0.0006 148.3533 -148.3502 0.0038 146.1037 0.0013 -146.1067 -33.8955 180.002 33.8941 -146.1037 -0.0013 146.1067 33.8955 -180.002 -33.8941 0.0006 148.3502 -148.3533 -0.0038 -0.0006 -148.3502 148.3533 0.0038 -146.1067 146.1037 0.0013 33.8941 -33.8955 180.002 146.1067 -146.1037 -0.0013 -33.8941 33.8955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 435.7410051647 18 18 4 4.00e+00 60 F 0.000000 1.091699 0.000000 1.399078 2.170565 0.000000 1.399078 2.170565 2.404613 0.000000 2.172562 2.518537 3.405495 1.091930 0.000000 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 2.825262 3.810012 2.537405 2.537405 3.425756 3.425756 0.000000 3.809998 4.716141 3.491612 3.491612 4.249030 4.249030 1.091699 0.000000 2.537410 3.491627 1.586054 2.880578 3.941567 2.265141 1.399078 2.170565 0.000000 2.537410 3.491627 2.880578 1.586054 2.265141 3.941567 1.399078 2.170565 2.404613 0.000000 3.425730 4.249006 3.941551 2.265114 2.483200 4.989025 2.172562 2.518537 3.405495 1.091930 0.000000 3.425730 4.249006 2.265114 3.941551 4.989025 2.483200 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 2.825262 3.809998 2.537410 2.537410 3.425730 3.425730 2.825262 3.810012 2.537405 2.537405 3.425756 3.425756 0.000000 3.810012 4.716141 3.491627 3.491627 4.249006 4.249006 3.809998 4.716141 3.491612 3.491612 4.249030 4.249030 1.091699 0.000000 2.537405 3.491612 1.586054 2.880578 3.941551 2.265114 2.537410 3.491627 1.586054 2.880578 3.941567 2.265141 1.399078 2.170565 0.000000 2.537405 3.491612 2.880578 1.586054 2.265114 3.941551 2.537410 3.491627 2.880578 1.586054 2.265141 3.941567 1.399078 2.170565 2.404613 0.000000 3.425756 4.249030 3.941567 2.265141 2.483200 4.989025 3.425730 4.249006 3.941551 2.265114 2.483200 4.989025 2.172562 2.518537 3.405495 1.091930 0.000000 3.425756 4.249030 2.265141 3.941567 4.989025 2.483200 3.425730 4.249006 2.265114 3.941551 4.989025 2.483200 2.172562 2.518537 1.091930 3.405495 4.327134 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8156,-1.4126,0;-1.3614,-2.3581,0;-.4579,-.793,1.2023;-.4579,-.793,-1.2023;-.7168,-1.2416,-2.1636;-.7168,-1.2416,2.1636;-.8156,1.4126,0;-1.3615,2.3581,0;-.4579,.793,1.2023;-.4579,.793,-1.2023;-.7169,1.2416,-2.1636;-.7169,1.2416,2.1636;1.6312,0,0;2.7229,0,0;.9157,0,1.2023;.9157,0,-1.2023;1.4337,0,-2.1636;1.4337,0,2.1636; 2.6459084 2.2176751 2.2176751 (A")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E')|(E')|(A")|(A")|(E")|(E")|(A')|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(E")|(E")|(A')|(E')|(E') 1 -347.679890491 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=324570904. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.89D-14 6.67D-09 XBig12= 4.24D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.89D-14 6.67D-09 XBig12= 8.19D+00 6.86D-01. 15 vectors produced by pass 2 Test12= 2.89D-14 6.67D-09 XBig12= 1.09D+00 4.29D-01. 15 vectors produced by pass 3 Test12= 2.89D-14 6.67D-09 XBig12= 4.42D-02 4.37D-02. 15 vectors produced by pass 4 Test12= 2.89D-14 6.67D-09 XBig12= 1.63D-03 1.03D-02. 15 vectors produced by pass 5 Test12= 2.89D-14 6.67D-09 XBig12= 2.57D-05 8.83D-04. 15 vectors produced by pass 6 Test12= 2.89D-14 6.67D-09 XBig12= 3.43D-07 1.29D-04. 14 vectors produced by pass 7 Test12= 2.89D-14 6.67D-09 XBig12= 5.52D-09 1.48D-05. 7 vectors produced by pass 8 Test12= 2.89D-14 6.67D-09 XBig12= 8.23D-11 2.32D-06. 4 vectors produced by pass 9 Test12= 2.89D-14 6.67D-09 XBig12= 1.01D-12 2.45D-07. 1 vectors produced by pass 10 Test12= 2.89D-14 6.67D-09 XBig12= 1.24D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 131 with 15 vectors. Isotropic polarizability for W= 0.000000 81.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 0.224453 0.098200 -0.113798 -0.113798 0.119138 0.119138 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.322653 0.005340 0.005340 0.322653 0.005340 0.005340 0.322653 0.005340 0.005340 0.99995 78.908 0.000 78.906 -0.000 -0.000 86.636 96.408 0.000 96.408 -0.000 0.000 104.615 -10.0258 -0.0360 -0.0360 -0.0259 18.3667 18.3667 384.1564 427.9824 427.9824 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"|E"|E"|E'|E'|E"|E"|E'|E'|A'|A'|E'|E'|A'|A"|A'|E"|E"|E'|E'|E'|E'|A"|A'|E'|E'|E"|E"|A"|A'|A"|E"|E"|A'|E'|E'|A"|E"|E"|E'|E'|A'|E"|E"|A"|E'|E'|A' 384.1564 427.9823 427.9823 498.0345 498.0345 563.4869 563.4869 601.8594 601.8594 614.8965 671.3134 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