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) 9 9 C3H[SGH(C3H3),X(C6H6)] C3H[SGH(C3H3),X(C6H6)] RB3LYP 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq em=gd3bj B3LYP/6-31G(d) 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/redo631/em=gd3bj B3LYP/B_SVP.log # opt=(maxcyc=15,gdiis) freq em=gd3bj B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=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 90 63 A' A" 90 63 A' A" 288 153 437.1089407679 4 4.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01863 0.01901 0.02228 0.02228 0.02228 0.02604 0.02604 0.02628 0.02628 0.02681 0.02855 0.02855 0.02958 0.09261 0.09261 0.09652 0.09652 0.10700 0.10700 0.11793 0.12312 0.13867 0.13867 0.16000 0.16000 0.16000 0.20230 0.21178 0.21178 0.21759 0.21759 0.23500 0.25178 0.35461 0.35886 0.35886 0.36064 0.36064 0.36064 0.36064 0.36064 0.36336 0.40460 0.40460 0.44690 0.44947 0.44947 0.52400 1 2 0.00009654 0.00000000 0.00000001 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 2.04877 2.64700 2.64700 2.04759 3.02410 3.02410 2.04759 3.02410 3.02410 2.04877 2.64700 2.64700 2.04759 3.02410 2.04759 3.02410 2.04877 2.64700 2.64700 2.04759 2.04759 2.10636 2.10636 2.07047 2.11711 2.02858 2.02857 1.98969 1.98968 2.11711 2.02858 2.02857 1.98969 1.98968 2.10636 2.10636 2.07047 2.02857 1.98968 2.11711 2.02858 1.98969 2.02857 1.98968 2.11711 2.02858 1.98969 2.10636 2.10636 2.07047 2.02858 1.98969 2.02857 1.98968 2.11711 2.02858 1.98969 2.02857 1.98968 2.11711 0.00000 -2.55037 2.55034 -3.14159 0.59122 -0.59126 -0.00000 2.55037 -2.55034 3.14159 -0.59122 0.59126 0.00001 2.59318 -2.59318 -0.00001 0.00001 -2.59318 2.59318 -0.00001 -0.00001 -2.59318 2.59318 0.00001 -0.00001 2.59318 -2.59318 0.00001 2.55034 0.00000 -2.55037 -0.59126 3.14159 0.59122 -2.55034 -0.00000 2.55037 0.59126 3.14159 -0.59122 0.00001 2.59318 -2.59318 -0.00001 -0.00001 -2.59318 2.59318 0.00001 -2.55037 2.55034 0.00000 0.59122 -0.59126 3.14159 2.55037 -2.55034 -0.00000 -0.59122 0.59126 3.14159 -0.00003 0.00006 0.00006 0.00001 -0.00010 -0.00010 0.00001 -0.00010 -0.00010 -0.00003 0.00006 0.00006 0.00001 -0.00010 0.00001 -0.00010 -0.00003 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00003 -0.00000 -0.00005 -0.00005 -0.00000 -0.00005 -0.00005 0.00003 -0.00003 -0.00003 -0.00000 -0.00005 -0.00000 -0.00005 0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00007 -0.00007 0.00014 0.00010 -0.00006 -0.00006 -0.00002 -0.00002 0.00010 -0.00006 -0.00006 -0.00002 -0.00002 -0.00007 -0.00007 0.00014 -0.00006 -0.00002 0.00010 -0.00006 -0.00002 -0.00006 -0.00002 0.00010 -0.00006 -0.00002 -0.00007 -0.00007 0.00014 -0.00006 -0.00002 -0.00006 -0.00002 0.00010 -0.00006 -0.00002 -0.00006 -0.00002 0.00010 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00006 -0.00006 0.00000 -0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00006 0.00006 -0.00000 0.00000 0.00006 -0.00006 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00006 0.00006 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00013 0.00012 0.00012 0.00001 -0.00034 -0.00034 0.00001 -0.00034 -0.00034 -0.00013 0.00012 0.00012 0.00001 -0.00034 0.00001 -0.00034 -0.00013 0.00012 0.00012 0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00012 0.00003 0.00003 0.00007 0.00007 -0.00012 0.00003 0.00003 0.00007 0.00007 0.00004 0.00004 -0.00007 0.00003 0.00007 -0.00012 0.00003 0.00007 0.00003 0.00007 -0.00012 0.00003 0.00007 0.00004 0.00004 -0.00007 0.00003 0.00007 0.00003 0.00007 -0.00012 0.00003 0.00007 0.00003 0.00007 -0.00012 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00007 -0.00007 0.00000 0.00001 0.00007 -0.00007 -0.00000 0.00001 -0.00007 0.00007 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00007 0.00007 0.00000 0.00001 0.00007 -0.00007 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00010 0.00008 0.00008 0.00001 -0.00039 -0.00039 0.00001 -0.00039 -0.00039 -0.00010 0.00008 0.00008 0.00001 -0.00039 0.00001 -0.00039 -0.00010 0.00008 0.00008 0.00001 0.00001 -0.00003 -0.00003 0.00007 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00003 -0.00003 0.00007 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00003 0.00007 -0.00003 0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 2.04867 2.64709 2.64709 2.04759 3.02371 3.02371 2.04759 3.02371 3.02371 2.04867 2.64709 2.64709 2.04759 3.02371 2.04759 3.02371 2.04867 2.64709 2.64709 2.04759 2.04759 2.10632 2.10632 2.07054 2.11709 2.02855 2.02854 1.98974 1.98973 2.11709 2.02855 2.02854 1.98974 1.98973 2.10632 2.10632 2.07054 2.02854 1.98973 2.11709 2.02855 1.98974 2.02854 1.98973 2.11709 2.02855 1.98974 2.10632 2.10632 2.07054 2.02855 1.98974 2.02854 1.98973 2.11709 2.02855 1.98974 2.02854 1.98973 2.11709 -0.00000 -2.55037 2.55035 -3.14159 0.59122 -0.59124 0.00000 2.55037 -2.55035 3.14159 -0.59122 0.59124 0.00001 2.59317 -2.59317 -0.00001 0.00001 -2.59317 2.59317 -0.00001 -0.00001 -2.59317 2.59317 0.00001 -0.00001 2.59317 -2.59317 0.00001 2.55035 -0.00000 -2.55037 -0.59124 -3.14159 0.59122 -2.55035 0.00000 2.55037 0.59124 3.14159 -0.59122 0.00001 2.59317 -2.59317 -0.00001 -0.00001 -2.59317 2.59317 0.00001 -2.55037 2.55035 -0.00000 0.59122 -0.59124 -3.14159 2.55037 -2.55035 0.00000 -0.59122 0.59124 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000027 0.000364 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.514317e-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 1.0842 1.4007 1.4007 1.0835 1.6003 1.6003 1.0835 1.6003 1.6003 1.0842 1.4007 1.4007 1.0835 1.6003 1.0835 1.6003 1.0842 1.4007 1.4007 1.0835 1.0835 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 17 120.6854 120.6854 118.6291 121.3015 116.2289 116.2284 114.001 114.0005 121.3015 116.2289 116.2284 114.001 114.0005 120.6854 120.6854 118.6291 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 120.6854 120.6854 118.6291 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0002 -146.1252 146.1238 -180.0 33.8745 -33.8765 -0.0002 146.1252 -146.1238 180.0 -33.8745 33.8765 0.0008 148.5783 -148.5782 -0.0008 0.0008 -148.5782 148.5783 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -0.0008 148.5782 -148.5783 0.0008 146.1238 0.0002 -146.1252 -33.8765 -180.0 33.8745 -146.1238 -0.0002 146.1252 33.8765 180.0 -33.8745 0.0008 148.5783 -148.5782 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -146.1252 146.1238 0.0002 33.8745 -33.8765 -180.0 146.1252 -146.1238 -0.0002 -33.8745 33.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.40670 -10.40670 -10.40648 -10.40648 -10.40648 -10.40648 -10.38607 -10.38607 -10.38605 -1.11892 -1.02491 -0.95783 -0.95783 -0.84432 -0.81337 -0.81337 -0.74163 -0.68303 -0.68303 -0.67667 -0.64855 -0.64188 -0.64188 -0.56514 -0.55840 -0.55840 -0.54842 -0.54842 -0.48919 -0.48919 -0.39368 -0.23078 -0.23078 -0.10372 -0.08829 -0.04781 -0.03039 -0.03039 -0.01835 -0.01835 -0.00181 0.03334 0.03334 0.05818 0.06300 0.06300 0.06790 0.06790 0.08602 0.09238 0.22298 0.22298 0.25734 0.25734 0.27215 0.32961 0.34509 0.35170 0.35170 0.37430 0.37430 0.39923 0.39923 0.46283 0.46283 0.46724 0.47576 0.47576 0.47629 0.48545 0.52503 0.61442 0.62834 0.62834 0.65690 0.66774 0.66774 0.68624 0.68671 0.68671 0.69011 0.69011 0.69730 0.72740 0.72740 0.77368 0.82053 0.82053 0.82960 0.94052 0.94052 1.11653 1.15565 1.15565 1.17874 1.17874 1.20327 1.35018 1.35018 1.35246 1.36052 1.38132 1.38132 1.39161 1.54388 1.57020 1.57020 1.63658 1.63658 1.63710 1.63710 1.68891 1.76121 1.87269 1.87269 1.89835 1.89835 1.90468 1.91233 1.91233 1.95670 2.05408 2.05408 2.09530 2.09530 2.21788 2.21894 2.26258 2.28118 2.28118 2.36830 2.36830 2.37379 2.37379 2.42168 2.49044 2.49719 2.49719 2.52528 2.66440 2.72151 2.72151 2.94565 2.94565 3.94854 4.03616 4.04899 4.04899 4.17982 4.27265 4.27265 4.43158 4.43158 1-A'. -0.0000 -0.0000 -0.0000 0.0000 -42.1956 -42.1956 -34.3989 -0.0000 0.0000 -0.0000 -2.5989 -2.5989 5.1978 -0.0000 0.0000 -0.0000 -15.8930 0.0000 0.0000 15.8930 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -264.3965 -264.3965 -321.2984 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -88.1322 -103.8982 -103.8982 -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:0,1.6388,0;0,2.7229,0;0,.9239,1.2046;0,.9239,-1.2046;0,1.4328,-2.1612;0,1.4328,2.1612;1.4192,-.8194,0;2.3581,-1.3615,0;.8001,-.462,1.2046;.8001,-.462,-1.2046;1.2409,-.7164,-2.1612;1.2409,-.7164,2.1612;-1.4192,-.8194,0;-2.3581,-1.3615,0;-.8001,-.462,1.2046;-.8001,-.462,-1.2046;-1.2409,-.7164,-2.1612;-1.2409,-.7164,2.1612; 0.000000 1.084163 0.000000 1.400734 2.165051 0.000000 1.400734 2.165051 2.409212 0.000000 2.170985 2.516960 3.404059 1.083537 0.000000 2.170985 2.516960 1.083537 3.404059 4.322394 0.000000 2.838404 3.816017 2.550351 2.550351 3.428898 3.428898 0.000000 3.816013 4.716229 3.497816 3.497816 4.247295 4.247295 1.084163 0.000000 2.550358 3.497827 1.600284 2.892267 3.944504 2.268381 1.400734 2.165051 0.000000 2.550358 3.497827 2.892267 1.600284 2.268381 3.944504 1.400734 2.165051 2.409212 0.000000 3.428900 4.247300 3.944501 2.268375 2.481738 4.984186 2.170985 2.516960 3.404059 1.083537 0.000000 3.428900 4.247300 2.268375 3.944501 4.984186 2.481738 2.170985 2.516960 1.083537 3.404059 4.322394 0.000000 2.838404 3.816013 2.550358 2.550358 3.428900 3.428900 2.838404 3.816017 2.550351 2.550351 3.428898 3.428898 0.000000 3.816017 4.716229 3.497827 3.497827 4.247300 4.247300 3.816013 4.716229 3.497816 3.497816 4.247295 4.247295 1.084163 0.000000 2.550351 3.497816 1.600284 2.892267 3.944501 2.268375 2.550358 3.497827 1.600284 2.892267 3.944504 2.268381 1.400734 2.165051 0.000000 2.550351 3.497816 2.892267 1.600284 2.268375 3.944501 2.550358 3.497827 2.892267 1.600284 2.268381 3.944504 1.400734 2.165051 2.409212 0.000000 3.428898 4.247295 3.944504 2.268381 2.481738 4.984186 3.428900 4.247300 3.944501 2.268375 2.481738 4.984186 2.170985 2.516960 3.404059 1.083537 0.000000 3.428898 4.247295 2.268381 3.944504 4.984186 2.481738 3.428900 4.247300 2.268375 3.944501 4.984186 2.481738 2.170985 2.516960 1.083537 3.404059 4.322394 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:.8194,1.4192,0;1.3614,2.3581,0;.462,.8001,1.2046;.462,.8001,-1.2046;.7164,1.2409,-2.1612;.7164,1.2409,2.1612;.8194,-1.4192,0;1.3615,-2.3581,0;.462,-.8001,1.2046;.462,-.8001,-1.2046;.7164,-1.2409,-2.1612;.7164,-1.2409,2.1612;-1.6388,0,0;-2.7229,0,0;-.9239,0,1.2046;-.9239,0,-1.2046;-1.4328,0,-2.1612;-1.4328,0,2.1612; 2.6189299 2.2049008 2.2049008 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (E')|(E')|(A')|(A")|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A")|(A')|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A')|(A")|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A')|(E")|(E")|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(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 -0.000000893 0.009583788 -0.000000000 -0.000000236 0.002488237 -0.000000000 -0.000005732 -0.001715829 0.006008864 -0.000005732 -0.001715829 -0.006008864 -0.000000831 0.001528242 -0.002530183 -0.000000831 0.001528242 0.002530183 0.008300250 -0.004791121 -0.000000000 0.002154994 -0.001243914 -0.000000000 -0.001483085 0.000862878 0.006008864 -0.001483085 0.000862878 -0.006008864 0.001323912 -0.000763402 -0.002530183 0.001323912 -0.000763402 0.002530183 -0.008299357 -0.004792667 0.000000000 -0.002154758 -0.001244322 0.000000000 0.001488817 0.000852950 0.006008864 0.001488817 0.000852950 -0.006008864 -0.001323081 -0.000764841 -0.002530183 -0.001323081 -0.000764841 0.002530183 0.009583788 0.003279703 7 -348.057411196 PT64.500S Fri Mar 1 15:58:14 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 0.070270 0.229350 -0.220958 -0.220958 0.237815 0.237815 0.070270 0.229350 -0.220958 -0.220958 0.237815 0.237815 0.070270 0.229350 -0.220958 -0.220958 0.237815 0.237815 1.00000 -10.40830 -10.40830 -10.40810 -10.40810 -10.40809 -10.40809 -10.38885 -10.38885 -10.38884 -1.11221 -1.02058 -0.95380 -0.95380 -0.84137 -0.81056 -0.81056 -0.73770 -0.68245 -0.68245 -0.67303 -0.64556 -0.63915 -0.63915 -0.56529 -0.55620 -0.55620 -0.54614 -0.54614 -0.48765 -0.48765 -0.39232 -0.23272 -0.23272 -0.10362 -0.08991 -0.04811 -0.03067 -0.03067 -0.02134 -0.02134 -0.00478 0.03024 0.03024 0.05287 0.06141 0.06141 0.06490 0.06490 0.08307 0.08713 0.22055 0.22055 0.25093 0.25093 0.27556 0.33188 0.34227 0.34929 0.34929 0.37196 0.37196 0.40084 0.40084 0.45717 0.45717 0.46969 0.47014 0.47220 0.47220 0.48336 0.52437 0.61300 0.62672 0.62672 0.65511 0.66502 0.66502 0.68452 0.68514 0.68514 0.68750 0.68750 0.69531 0.72592 0.72592 0.77019 0.81770 0.81770 0.82736 0.93788 0.93788 1.11197 1.14918 1.14918 1.17495 1.17495 1.20307 1.34066 1.34066 1.34807 1.35845 1.37799 1.37799 1.38686 1.53382 1.55969 1.55969 1.63004 1.63004 1.63114 1.63114 1.68140 1.74937 1.86292 1.86292 1.89037 1.89037 1.89446 1.91191 1.91191 1.93852 2.03818 2.03818 2.07973 2.07973 2.20627 2.20860 2.25720 2.27605 2.27605 2.35131 2.35131 2.36535 2.36535 2.40296 2.48214 2.48869 2.48869 2.51330 2.64647 2.71033 2.71033 2.91981 2.91981 3.92723 4.03197 4.04220 4.04220 4.17750 4.26787 4.26787 4.42367 4.42367 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 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -42.1588 -42.1588 -34.3454 -0.0000 0.0000 -0.0000 -2.6045 -2.6045 5.2089 -0.0000 0.0000 -0.0000 -16.3198 0.0004 -0.0000 16.3198 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -267.0090 -267.0090 -324.7235 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -89.0030 -105.1521 -105.1521 -0.0000 -0.0000 -0.0000 (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A')|(A")|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(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' -348.0574112 1.597E-9 6.79E-5 -1.9363595,-1.9363595,3.872719,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. 0.000001520 0.000045275 -0.000000000 0.000000094 -0.000030669 0.000000000 -0.000002012 -0.000191646 0.000056496 -0.000002012 -0.000191646 -0.000056496 0.000000336 0.000007318 -0.000004560 0.000000336 0.000007318 0.000004560 0.000038450 -0.000023954 0.000000000 -0.000026607 0.000015253 0.000000000 -0.000164964 0.000097566 0.000056496 -0.000164964 0.000097566 -0.000056496 0.000006170 -0.000003950 -0.000004560 0.000006170 -0.000003950 0.000004560 -0.000039969 -0.000021322 -0.000000000 0.000026513 0.000015416 0.000000000 0.000166977 0.000094080 0.000056496 0.000166977 0.000094080 -0.000056496 -0.000006506 -0.000003368 -0.000004560 -0.000006506 -0.000003368 0.000004560 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:0,1.6388,0;0,2.7229,0;0,.9239,1.2046;0,.9239,-1.2046;0,1.4328,-2.1612;0,1.4328,2.1612;1.4192,-.8194,0;2.3581,-1.3615,0;.8001,-.462,1.2046;.8001,-.462,-1.2046;1.2409,-.7164,-2.1612;1.2409,-.7164,2.1612;-1.4192,-.8194,0;-2.3581,-1.3615,0;-.8001,-.462,1.2046;-.8001,-.462,-1.2046;-1.2409,-.7164,-2.1612;-1.2409,-.7164,2.1612; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6388,0;0,2.7229,0;0,.9239,1.2046;0,.9239,-1.2046;0,1.4328,-2.1612;0,1.4328,2.1612;1.4192,-.8194,0;2.3581,-1.3615,0;.8001,-.462,1.2046;.8001,-.462,-1.2046;1.2409,-.7164,-2.1612;1.2409,-.7164,2.1612;-1.4192,-.8194,0;-2.3581,-1.3615,0;-.8001,-.462,1.2046;-.8001,-.462,-1.2046;-1.2409,-.7164,-2.1612;-1.2409,-.7164,2.1612; 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 1.0842 1.4007 1.4007 1.0835 1.6003 1.6003 1.0835 1.6003 1.6003 1.0842 1.4007 1.4007 1.0835 1.6003 1.0835 1.6003 1.0842 1.4007 1.4007 1.0835 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 120.6854 120.6854 118.6291 121.3015 116.2289 116.2284 114.001 114.0005 121.3015 116.2289 116.2284 114.001 114.0005 120.6854 120.6854 118.6291 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 120.6854 120.6854 118.6291 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0002 -146.1252 146.1238 -180.0 33.8745 -33.8765 -0.0002 146.1252 -146.1238 180.0 -33.8745 33.8765 0.0008 148.5783 -148.5782 -0.0008 0.0008 -148.5782 148.5783 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -0.0008 148.5782 -148.5783 0.0008 146.1238 0.0002 -146.1252 -33.8765 -180.0 33.8745 -146.1238 -0.0002 146.1252 33.8765 180.0 -33.8745 0.0008 148.5783 -148.5782 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -146.1252 146.1238 0.0002 33.8745 -33.8765 -180.0 146.1252 -146.1238 -0.0002 -33.8745 33.8765 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00850 0.00850 0.00873 0.00873 0.00911 0.01651 0.01749 0.01749 0.01903 0.02126 0.02386 0.02644 0.02644 0.03531 0.03531 0.05695 0.05695 0.06151 0.06151 0.06212 0.07455 0.09926 0.09926 0.10873 0.10873 0.11198 0.14036 0.14336 0.14702 0.14702 0.19120 0.19120 0.22853 0.32141 0.36107 0.36107 0.36820 0.36820 0.36899 0.36899 0.36966 0.37007 0.37047 0.37879 0.37879 0.39850 0.39850 0.47960 Angle between quadratic step and forces= 28.75 degrees. 1 2 0.00011179 0.00000001 0.00000001 0.00000000 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 2.04877 2.64700 2.64700 2.04759 3.02410 3.02410 2.04759 3.02410 3.02410 2.04877 2.64700 2.64700 2.04759 3.02410 2.04759 3.02410 2.04877 2.64700 2.64700 2.04759 2.04759 2.10636 2.10636 2.07047 2.11711 2.02858 2.02857 1.98969 1.98968 2.11711 2.02858 2.02857 1.98969 1.98968 2.10636 2.10636 2.07047 2.02857 1.98968 2.11711 2.02858 1.98969 2.02857 1.98968 2.11711 2.02858 1.98969 2.10636 2.10636 2.07047 2.02858 1.98969 2.02857 1.98968 2.11711 2.02858 1.98969 2.02857 1.98968 2.11711 0.00000 -2.55037 2.55034 -3.14159 0.59122 -0.59126 -0.00000 2.55037 -2.55034 3.14159 -0.59122 0.59126 0.00001 2.59318 -2.59318 -0.00001 0.00001 -2.59318 2.59318 -0.00001 -0.00001 -2.59318 2.59318 0.00001 -0.00001 2.59318 -2.59318 0.00001 2.55034 0.00000 -2.55037 -0.59126 -3.14159 0.59122 -2.55034 -0.00000 2.55037 0.59126 3.14159 -0.59122 0.00001 2.59318 -2.59318 -0.00001 -0.00001 -2.59318 2.59318 0.00001 -2.55037 2.55034 0.00000 0.59122 -0.59126 3.14159 2.55037 -2.55034 -0.00000 -0.59122 0.59126 3.14159 -0.00003 0.00006 0.00006 0.00001 -0.00010 -0.00010 0.00001 -0.00010 -0.00010 -0.00003 0.00006 0.00006 0.00001 -0.00010 0.00001 -0.00010 -0.00003 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00016 0.00016 0.00003 -0.00060 -0.00060 0.00003 -0.00060 -0.00060 -0.00009 0.00016 0.00016 0.00003 -0.00060 0.00003 -0.00060 -0.00009 0.00016 0.00016 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00016 -0.00001 -0.00000 0.00013 0.00014 -0.00016 -0.00001 -0.00000 0.00013 0.00014 -0.00001 -0.00001 0.00001 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00001 -0.00001 0.00001 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00009 0.00009 0.00001 -0.00001 0.00009 -0.00009 0.00001 0.00001 0.00009 -0.00009 -0.00001 0.00001 -0.00009 0.00009 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00009 0.00001 0.00001 0.00009 -0.00009 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00009 0.00016 0.00016 0.00003 -0.00060 -0.00060 0.00003 -0.00060 -0.00060 -0.00009 0.00016 0.00016 0.00003 -0.00060 0.00003 -0.00060 -0.00009 0.00016 0.00016 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00016 -0.00001 -0.00000 0.00013 0.00014 -0.00016 -0.00001 -0.00000 0.00013 0.00014 -0.00001 -0.00001 0.00001 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00001 -0.00001 0.00001 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00001 0.00013 -0.00000 0.00014 -0.00016 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00009 0.00009 0.00001 -0.00001 0.00009 -0.00009 0.00001 0.00001 0.00009 -0.00009 -0.00001 0.00001 -0.00009 0.00009 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00009 0.00001 0.00001 0.00009 -0.00009 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 2.04868 2.64716 2.64716 2.04761 3.02350 3.02350 2.04761 3.02350 3.02350 2.04868 2.64716 2.64716 2.04761 3.02350 2.04761 3.02350 2.04868 2.64716 2.64716 2.04761 2.04761 2.10635 2.10635 2.07048 2.11696 2.02857 2.02857 1.98982 1.98982 2.11696 2.02857 2.02857 1.98982 1.98982 2.10635 2.10635 2.07048 2.02857 1.98982 2.11696 2.02857 1.98982 2.02857 1.98982 2.11696 2.02857 1.98982 2.10635 2.10635 2.07048 2.02857 1.98982 2.02857 1.98982 2.11696 2.02857 1.98982 2.02857 1.98982 2.11696 0.00000 -2.55036 2.55036 3.14159 0.59124 -0.59124 -0.00000 2.55036 -2.55036 -3.14159 -0.59124 0.59124 0.00000 2.59309 -2.59309 -0.00000 0.00000 -2.59309 2.59309 0.00000 -0.00000 -2.59309 2.59309 0.00000 -0.00000 2.59309 -2.59309 0.00000 2.55036 0.00000 -2.55036 -0.59124 3.14159 0.59124 -2.55036 -0.00000 2.55036 0.59124 3.14159 -0.59124 0.00000 2.59309 -2.59309 0.00000 -0.00000 -2.59309 2.59309 0.00000 -2.55036 2.55036 0.00000 0.59124 -0.59124 3.14159 2.55036 -2.55036 -0.00000 -0.59124 0.59124 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000027 0.000369 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.208925e-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 1.0842 1.4007 1.4007 1.0835 1.6003 1.6003 1.0835 1.6003 1.6003 1.0842 1.4007 1.4007 1.0835 1.6003 1.0835 1.6003 1.0842 1.4007 1.4007 1.0835 1.0835 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 17 120.6854 120.6854 118.6291 121.3015 116.2289 116.2284 114.001 114.0005 121.3015 116.2289 116.2284 114.001 114.0005 120.6854 120.6854 118.6291 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 120.6854 120.6854 118.6291 116.2289 114.001 116.2284 114.0005 121.3015 116.2289 114.001 116.2284 114.0005 121.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0002 -146.1252 146.1238 180.0 33.8745 -33.8765 -0.0002 146.1252 -146.1238 -180.0 -33.8745 33.8765 0.0008 148.5783 -148.5782 -0.0008 0.0008 -148.5782 148.5783 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -0.0008 148.5782 -148.5783 0.0008 146.1238 0.0002 -146.1252 -33.8765 180.0 33.8745 -146.1238 -0.0002 146.1252 33.8765 180.0 -33.8745 0.0008 148.5783 -148.5782 -0.0008 -0.0008 -148.5783 148.5782 0.0008 -146.1252 146.1238 0.0002 33.8745 -33.8765 180.0 146.1252 -146.1238 -0.0002 -33.8745 33.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 434.4081056267 18 18 4 4.00e+00 60 F 0.000000 1.084163 0.000000 1.400734 2.165051 0.000000 1.400734 2.165051 2.409212 0.000000 2.170985 2.516960 3.404059 1.083537 0.000000 2.170985 2.516960 1.083537 3.404059 4.322394 0.000000 2.838404 3.816017 2.550351 2.550351 3.428898 3.428898 0.000000 3.816013 4.716229 3.497816 3.497816 4.247295 4.247295 1.084163 0.000000 2.550358 3.497827 1.600284 2.892267 3.944504 2.268381 1.400734 2.165051 0.000000 2.550358 3.497827 2.892267 1.600284 2.268381 3.944504 1.400734 2.165051 2.409212 0.000000 3.428900 4.247300 3.944501 2.268375 2.481738 4.984186 2.170985 2.516960 3.404059 1.083537 0.000000 3.428900 4.247300 2.268375 3.944501 4.984186 2.481738 2.170985 2.516960 1.083537 3.404059 4.322394 0.000000 2.838404 3.816013 2.550358 2.550358 3.428900 3.428900 2.838404 3.816017 2.550351 2.550351 3.428898 3.428898 0.000000 3.816017 4.716229 3.497827 3.497827 4.247300 4.247300 3.816013 4.716229 3.497816 3.497816 4.247295 4.247295 1.084163 0.000000 2.550351 3.497816 1.600284 2.892267 3.944501 2.268375 2.550358 3.497827 1.600284 2.892267 3.944504 2.268381 1.400734 2.165051 0.000000 2.550351 3.497816 2.892267 1.600284 2.268375 3.944501 2.550358 3.497827 2.892267 1.600284 2.268381 3.944504 1.400734 2.165051 2.409212 0.000000 3.428898 4.247295 3.944504 2.268381 2.481738 4.984186 3.428900 4.247300 3.944501 2.268375 2.481738 4.984186 2.170985 2.516960 3.404059 1.083537 0.000000 3.428898 4.247295 2.268381 3.944504 4.984186 2.481738 3.428900 4.247300 2.268375 3.944501 4.984186 2.481738 2.170985 2.516960 1.083537 3.404059 4.322394 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:.8194,1.4192,0;1.3614,2.3581,0;.462,.8001,1.2046;.462,.8001,-1.2046;.7164,1.2409,-2.1612;.7164,1.2409,2.1612;.8194,-1.4192,0;1.3615,-2.3581,0;.462,-.8001,1.2046;.462,-.8001,-1.2046;.7164,-1.2409,-2.1612;.7164,-1.2409,2.1612;-1.6388,0,0;-2.7229,0,0;-.9239,0,1.2046;-.9239,0,-1.2046;-1.4328,0,-2.1612;-1.4328,0,2.1612; 2.6189299 2.2049008 2.2049008 (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')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E') 1 -348.057411196 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=104188597. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.19D+02 7.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 4.42D+01 1.71D+00. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.12D+00 2.86D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 5.75D-02 4.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.18D-03 6.86D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 9.63D-06 6.39D-04. 15 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.53D-08 3.87D-05. 9 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 5.44D-10 4.88D-06. 4 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 1.99D-12 2.19D-07. 1 vectors produced by pass 9 Test12= 2.52D-14 6.67D-09 XBig12= 9.51D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 119 with 15 vectors. Isotropic polarizability for W= 0.000000 79.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT156S Fri Mar 1 15:58:46 2024 -10.40830 -10.40830 -10.40810 -10.40810 -10.40809 -10.40809 -10.38885 -10.38885 -10.38884 -1.11221 -1.02058 -0.95380 -0.95380 -0.84137 -0.81056 -0.81056 -0.73770 -0.68245 -0.68245 -0.67303 -0.64556 -0.63915 -0.63915 -0.56529 -0.55620 -0.55620 -0.54614 -0.54614 -0.48765 -0.48765 -0.39232 -0.23272 -0.23272 -0.10362 -0.08991 -0.04811 -0.03067 -0.03067 -0.02134 -0.02134 -0.00478 0.03024 0.03024 0.05287 0.06141 0.06141 0.06490 0.06490 0.08307 0.08713 0.22055 0.22055 0.25093 0.25093 0.27556 0.33188 0.34227 0.34929 0.34929 0.37196 0.37196 0.40084 0.40084 0.45717 0.45717 0.46969 0.47014 0.47220 0.47220 0.48336 0.52437 0.61300 0.62672 0.62672 0.65511 0.66502 0.66502 0.68452 0.68514 0.68514 0.68750 0.68750 0.69531 0.72592 0.72592 0.77019 0.81770 0.81770 0.82736 0.93788 0.93788 1.11197 1.14918 1.14918 1.17495 1.17495 1.20307 1.34066 1.34066 1.34807 1.35845 1.37799 1.37799 1.38686 1.53382 1.55969 1.55969 1.63004 1.63004 1.63114 1.63114 1.68140 1.74937 1.86292 1.86292 1.89037 1.89037 1.89446 1.91191 1.91191 1.93852 2.03818 2.03818 2.07973 2.07973 2.20627 2.20860 2.25720 2.27605 2.27605 2.35131 2.35131 2.36535 2.36535 2.40296 2.48214 2.48869 2.48869 2.51330 2.64647 2.71033 2.71033 2.91981 2.91981 3.92723 4.03197 4.04220 4.04220 4.17750 4.26787 4.26787 4.42367 4.42367 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 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 0.065023 0.230154 -0.218636 -0.218636 0.237714 0.237714 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 0.295177 0.019078 0.019078 0.295177 0.019078 0.019078 0.295177 0.019078 0.019078 1.00000 75.418 0.000 75.417 0.000 0.000 86.634 142.244 -0.000 142.244 -0.000 0.000 153.100 -10.0391 -10.0391 -5.2585 -0.0039 -0.0039 -0.0034 337.0686 337.0686 381.9565 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 E"|E"|A"|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' 337.0685 337.0685 381.9565 489.1682 489.1682 548.0840 548.0840 551.8703 551.8703 599.2299 665.0719 780.3637 780.3637 830.5576 866.1445 889.2572 941.8906 941.8906 948.0304 948.0304 999.8309 999.8309 1077.0855 1079.0579 1104.3852 1104.3852 1154.1792 1154.1792 1159.4097 1175.3873 1200.0636 1335.4058 1335.4058 1417.6186 1462.8729 1462.8729 1476.7946 1566.0657 1566.0657 3231.0210 3231.0210 3236.6736 3238.4614 3238.4614 3245.6492 3245.9499 3245.9499 3251.5800 8.5719 8.5719 3.4763 1.9441 1.9441 6.9185 6.9185 8.4502 8.4502 1.9063 6.3887 1.6827 1.6827 1.7526 3.1800 5.5209 1.0790 1.0790 2.8684 2.8684 1.5113 1.5113 1.2692 1.2367 1.5644 1.5644 1.0951 1.0951 2.0037 1.6009 1.1137 1.2197 1.2197 2.2944 1.9291 1.9291 2.2438 4.9413 4.9413 1.0893 1.0893 1.0885 1.0935 1.0935 1.0919 1.0975 1.0975 1.0991 0.5738 0.5738 0.2988 0.2741 0.2741 1.2245 1.2245 1.5163 1.5163 0.4033 1.6649 0.6038 0.6038 0.7123 1.4056 2.5723 0.5640 0.5640 1.5189 1.5189 0.8901 0.8901 0.8675 0.8484 1.1242 1.1242 0.8595 0.8595 1.5870 1.3031 0.9450 1.2815 1.2815 2.7167 2.4323 2.4323 2.8832 7.1402 7.1402 6.6999 6.6999 6.7184 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