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)] RX3LYP 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq X3LYP/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/Data/PCQC/benchmark(3)/benchmark/Try/bench631/X3LYP/B_SVP.log # opt=(maxcyc=15,gdiis) freq X3LYP/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=-33/1,2,3 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=-33/1,2,3 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 0.02856 0.02856 0.02958 0.09260 0.09260 0.09650 0.09650 0.10701 0.10701 0.11808 0.12311 0.13868 0.13868 0.16000 0.16000 0.16000 0.20642 0.21178 0.21178 0.21760 0.21760 0.23500 0.25201 0.35385 0.35886 0.35886 0.36064 0.36064 0.36064 0.36064 0.36064 0.36331 0.40465 0.40465 0.44690 0.44947 0.44947 0.52059 1 2 0.00009624 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 2.04932 2.64732 2.64732 2.04813 3.02506 3.02506 2.04813 3.02506 3.02506 2.04932 2.64732 2.64732 2.04813 3.02506 2.04813 3.02506 2.04932 2.64732 2.64732 2.04813 2.04813 2.10645 2.10645 2.07029 2.11676 2.02865 2.02864 1.98991 1.98990 2.11676 2.02865 2.02864 1.98991 1.98990 2.10645 2.10645 2.07029 2.02864 1.98990 2.11676 2.02865 1.98991 2.02864 1.98990 2.11676 2.02865 1.98991 2.10645 2.10645 2.07029 2.02865 1.98991 2.02864 1.98990 2.11676 2.02865 1.98991 2.02864 1.98990 2.11676 0.00000 -2.55034 2.55032 -3.14159 0.59125 -0.59128 -0.00000 2.55034 -2.55032 3.14159 -0.59125 0.59128 0.00001 2.59297 -2.59297 -0.00001 0.00001 -2.59297 2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -0.00001 2.59297 -2.59297 0.00001 2.55032 0.00000 -2.55034 -0.59128 -3.14159 0.59125 -2.55032 -0.00000 2.55034 0.59128 3.14159 -0.59125 0.00001 2.59297 -2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -2.55034 2.55032 0.00000 0.59125 -0.59128 -3.14159 2.55034 -2.55032 -0.00000 -0.59125 0.59128 3.14159 -0.00003 0.00005 0.00005 0.00001 -0.00009 -0.00009 0.00001 -0.00009 -0.00009 -0.00003 0.00005 0.00005 0.00001 -0.00009 0.00001 -0.00009 -0.00003 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 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 0.00004 -0.00002 -0.00002 0.00000 -0.00006 -0.00006 0.00000 -0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00000 -0.00006 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00008 0.00016 0.00011 -0.00007 -0.00006 -0.00003 -0.00003 0.00011 -0.00007 -0.00006 -0.00003 -0.00003 -0.00008 -0.00008 0.00016 -0.00006 -0.00003 0.00011 -0.00007 -0.00003 -0.00006 -0.00003 0.00011 -0.00007 -0.00003 -0.00008 -0.00008 0.00016 -0.00007 -0.00003 -0.00006 -0.00003 0.00011 -0.00007 -0.00003 -0.00006 -0.00003 0.00011 0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00000 0.00007 -0.00007 0.00000 -0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00007 0.00007 -0.00000 0.00000 0.00007 -0.00007 -0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00000 -0.00002 -0.00003 -0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00003 -0.00000 0.00002 -0.00003 0.00000 -0.00014 0.00011 0.00011 0.00000 -0.00029 -0.00029 0.00000 -0.00029 -0.00029 -0.00014 0.00011 0.00011 0.00000 -0.00029 0.00000 -0.00029 -0.00014 0.00011 0.00011 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00012 0.00002 0.00002 0.00008 0.00008 -0.00012 0.00002 0.00002 0.00008 0.00008 0.00003 0.00003 -0.00005 0.00002 0.00008 -0.00012 0.00002 0.00008 0.00002 0.00008 -0.00012 0.00002 0.00008 0.00003 0.00003 -0.00005 0.00002 0.00008 0.00002 0.00008 -0.00012 0.00002 0.00008 0.00002 0.00008 -0.00012 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00007 0.00007 0.00001 -0.00000 0.00007 -0.00007 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00007 0.00007 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00008 0.00008 0.00001 -0.00035 -0.00035 0.00001 -0.00035 -0.00035 -0.00009 0.00008 0.00008 0.00001 -0.00035 0.00001 -0.00035 -0.00009 0.00008 0.00008 0.00001 0.00001 -0.00005 -0.00005 0.00011 -0.00001 -0.00005 -0.00004 0.00005 0.00005 -0.00001 -0.00005 -0.00004 0.00005 0.00005 -0.00005 -0.00005 0.00011 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00005 -0.00005 0.00011 -0.00005 0.00005 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 2.04923 2.64740 2.64740 2.04813 3.02472 3.02472 2.04813 3.02472 3.02472 2.04923 2.64740 2.64740 2.04813 3.02472 2.04813 3.02472 2.04923 2.64740 2.64740 2.04813 2.04813 2.10640 2.10640 2.07039 2.11676 2.02861 2.02860 1.98995 1.98995 2.11676 2.02861 2.02860 1.98995 1.98995 2.10640 2.10640 2.07039 2.02860 1.98995 2.11676 2.02861 1.98995 2.02860 1.98995 2.11676 2.02861 1.98995 2.10640 2.10640 2.07039 2.02861 1.98995 2.02860 1.98995 2.11676 2.02861 1.98995 2.02860 1.98995 2.11676 -0.00000 -2.55035 2.55033 -3.14159 0.59124 -0.59126 0.00000 2.55035 -2.55033 3.14159 -0.59124 0.59126 0.00001 2.59297 -2.59297 -0.00001 0.00001 -2.59297 2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -0.00001 2.59297 -2.59297 0.00001 2.55033 -0.00000 -2.55035 -0.59126 -3.14159 0.59124 -2.55033 0.00000 2.55035 0.59126 3.14159 -0.59124 0.00001 2.59297 -2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -2.55035 2.55033 -0.00000 0.59124 -0.59126 -3.14159 2.55035 -2.55033 0.00000 -0.59124 0.59126 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.000372 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.309517e-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 1.0845 1.4009 1.4009 1.0838 1.6008 1.6008 1.0838 1.6008 1.6008 1.0845 1.4009 1.4009 1.0838 1.6008 1.0838 1.6008 1.0845 1.4009 1.4009 1.0838 1.0838 -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 17 120.6907 120.6907 118.6187 121.2817 116.2332 116.2327 114.0132 114.0127 121.2817 116.2332 116.2327 114.0132 114.0127 120.6907 120.6907 118.6187 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 120.6907 120.6907 118.6187 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -146.1238 146.1223 -179.9999 33.876 -33.8778 -0.0002 146.1238 -146.1223 179.9999 -33.876 33.8778 0.0008 148.5662 -148.5663 -0.0008 0.0008 -148.5663 148.5662 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -0.0008 148.5663 -148.5662 0.0008 146.1223 0.0002 -146.1238 -33.8778 -179.9999 33.876 -146.1223 -0.0002 146.1238 33.8778 179.9999 -33.876 0.0008 148.5662 -148.5663 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -146.1238 146.1223 0.0002 33.876 -33.8778 -179.9999 146.1238 -146.1223 -0.0002 -33.876 33.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.42826 -10.42826 -10.42803 -10.42803 -10.42802 -10.42802 -10.40777 -10.40777 -10.40775 -1.12459 -1.02993 -0.96273 -0.96273 -0.84815 -0.81725 -0.81725 -0.74479 -0.68594 -0.68594 -0.67936 -0.65123 -0.64453 -0.64453 -0.56709 -0.56061 -0.56061 -0.55040 -0.55040 -0.49051 -0.49051 -0.39408 -0.22672 -0.22672 -0.10084 -0.08372 -0.04505 -0.02715 -0.02715 -0.01447 -0.01447 0.00152 0.03683 0.03683 0.06411 0.06665 0.06665 0.07212 0.07212 0.08980 0.09685 0.22717 0.22717 0.26256 0.26256 0.27641 0.33436 0.34965 0.35715 0.35715 0.37966 0.37966 0.40443 0.40443 0.46892 0.46892 0.47239 0.48153 0.48153 0.48216 0.49122 0.53044 0.61982 0.63408 0.63408 0.66236 0.67341 0.67341 0.69205 0.69215 0.69215 0.69638 0.69638 0.70276 0.73311 0.73311 0.77958 0.82607 0.82607 0.83513 0.94673 0.94673 1.12331 1.16214 1.16214 1.18514 1.18514 1.20952 1.35722 1.35722 1.35964 1.36822 1.38860 1.38860 1.39932 1.55155 1.57820 1.57820 1.64430 1.64430 1.64509 1.64509 1.69696 1.76926 1.88068 1.88068 1.90673 1.90673 1.91280 1.92028 1.92028 1.96481 2.06242 2.06242 2.10407 2.10407 2.22658 2.22746 2.27101 2.28930 2.28930 2.37735 2.37735 2.38200 2.38200 2.43092 2.49927 2.50597 2.50597 2.53426 2.67360 2.73069 2.73069 2.95511 2.95511 3.95853 4.04625 4.05899 4.05899 4.18979 4.28283 4.28283 4.44178 4.44178 1-A'. -0.0000 -0.0000 -0.0000 0.0000 -42.2429 -42.2429 -34.4492 -0.0000 0.0000 0.0000 -2.5979 -2.5979 5.1958 -0.0000 0.0000 0.0000 -15.9144 0.0000 0.0000 15.9144 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -264.7700 -264.7700 -321.8138 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -88.2567 -104.0688 -104.0688 -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:0,1.6392,0;0,2.7237,0;0,.9242,1.2047;0,.9242,-1.2047;0,1.4335,-2.1614;0,1.4335,2.1614;1.4196,-.8196,0;2.3588,-1.3618,0;.8004,-.4621,1.2047;.8004,-.4621,-1.2047;1.2414,-.7168,-2.1614;1.2414,-.7168,2.1614;-1.4196,-.8196,0;-2.3588,-1.3619,0;-.8004,-.4621,1.2047;-.8004,-.4621,-1.2047;-1.2415,-.7168,-2.1614;-1.2415,-.7168,2.1614; 0.000000 1.084453 0.000000 1.400903 2.165500 0.000000 1.400903 2.165500 2.409372 0.000000 2.171168 2.517189 3.404393 1.083822 0.000000 2.171168 2.517189 1.083822 3.404393 4.322796 0.000000 2.839253 3.817128 2.550995 2.550995 3.429804 3.429804 0.000000 3.817124 4.717582 3.498747 3.498747 4.248472 4.248472 1.084453 0.000000 2.551001 3.498758 1.600795 2.892683 3.945190 2.269207 1.400903 2.165500 0.000000 2.551001 3.498758 2.892683 1.600795 2.269207 3.945190 1.400903 2.165500 2.409372 0.000000 3.429805 4.248476 3.945186 2.269201 2.482902 4.985114 2.171168 2.517189 3.404393 1.083822 0.000000 3.429805 4.248476 2.269201 3.945186 4.985114 2.482902 2.171168 2.517189 1.083822 3.404393 4.322796 0.000000 2.839253 3.817124 2.551001 2.551001 3.429805 3.429805 2.839253 3.817128 2.550995 2.550995 3.429804 3.429804 0.000000 3.817128 4.717582 3.498758 3.498758 4.248476 4.248476 3.817124 4.717582 3.498747 3.498747 4.248472 4.248472 1.084453 0.000000 2.550995 3.498747 1.600795 2.892683 3.945186 2.269201 2.551001 3.498758 1.600795 2.892683 3.945190 2.269207 1.400903 2.165500 0.000000 2.550995 3.498747 2.892683 1.600795 2.269201 3.945186 2.551001 3.498758 2.892683 1.600795 2.269207 3.945190 1.400903 2.165500 2.409372 0.000000 3.429804 4.248472 3.945190 2.269207 2.482902 4.985114 3.429805 4.248476 3.945186 2.269201 2.482902 4.985114 2.171168 2.517189 3.404393 1.083822 0.000000 3.429804 4.248472 2.269207 3.945190 4.985114 2.482902 3.429805 4.248476 2.269201 3.945186 4.985114 2.482902 2.171168 2.517189 1.083822 3.404393 4.322796 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:.8196,1.4196,0;1.3618,2.3588,0;.4621,.8004,1.2047;.4621,.8004,-1.2047;.7167,1.2415,-2.1614;.7167,1.2415,2.1614;.8196,-1.4196,0;1.3619,-2.3588,0;.4621,-.8004,1.2047;.4621,-.8004,-1.2047;.7168,-1.2414,-2.1614;.7168,-1.2414,2.1614;-1.6392,0,0;-2.7237,0,0;-.9242,0,1.2047;-.9242,0,-1.2047;-1.4335,0,-2.1614;-1.4335,0,2.1614; 2.6172806 2.2041323 2.2041323 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 3102 and IRadAn= 5 diagonalized for initial guess. : IExCor= 3102 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')|(E")|(E")|(A")|(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 -0.000000830 0.009639445 -0.000000000 -0.000000218 0.002705180 -0.000000000 -0.000005520 -0.001633688 0.005944318 -0.000005520 -0.001633688 -0.005944318 -0.000000707 0.001671690 -0.002687434 -0.000000707 0.001671690 0.002687434 0.008348419 -0.004819004 -0.000000000 0.002342864 -0.001352401 0.000000000 -0.001412055 0.000821625 0.005944318 -0.001412055 0.000821625 -0.005944318 0.001448080 -0.000835233 -0.002687434 0.001448080 -0.000835233 0.002687434 -0.008347589 -0.004820441 0.000000000 -0.002342646 -0.001352779 0.000000000 0.001417575 0.000812063 0.005944318 0.001417575 0.000812063 -0.005944318 -0.001447373 -0.000836457 -0.002687434 -0.001447373 -0.000836457 0.002687434 0.009639445 0.003302174 7 -347.848437019 PT354S Fri Mar 1 13:07:11 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 0.070710 0.229445 -0.221377 -0.221377 0.237966 0.237966 0.070710 0.229445 -0.221377 -0.221377 0.237966 0.237966 0.070710 0.229445 -0.221377 -0.221377 0.237966 0.237966 1.00000 -10.42993 -10.42993 -10.42971 -10.42971 -10.42970 -10.42970 -10.41063 -10.41063 -10.41061 -1.11759 -1.02529 -0.95860 -0.95860 -0.84500 -0.81435 -0.81435 -0.74067 -0.68526 -0.68526 -0.67557 -0.64801 -0.64171 -0.64171 -0.56718 -0.55830 -0.55830 -0.54805 -0.54805 -0.48886 -0.48886 -0.39271 -0.22868 -0.22868 -0.10074 -0.08547 -0.04529 -0.02750 -0.02750 -0.01759 -0.01759 -0.00142 0.03363 0.03363 0.05861 0.06495 0.06495 0.06907 0.06907 0.08679 0.09154 0.22478 0.22478 0.25603 0.25603 0.27997 0.33668 0.34679 0.35459 0.35459 0.37729 0.37729 0.40604 0.40604 0.46311 0.46311 0.47491 0.47583 0.47781 0.47781 0.48902 0.52975 0.61833 0.63242 0.63242 0.66070 0.67062 0.67062 0.69022 0.69113 0.69113 0.69289 0.69289 0.70061 0.73140 0.73140 0.77587 0.82321 0.82321 0.83294 0.94418 0.94418 1.11891 1.15544 1.15544 1.18123 1.18123 1.20914 1.34724 1.34724 1.35527 1.36605 1.38485 1.38485 1.39438 1.54117 1.56699 1.56699 1.63753 1.63753 1.63868 1.63868 1.68945 1.75732 1.87074 1.87074 1.89849 1.89849 1.90214 1.91991 1.91991 1.94575 2.04618 2.04618 2.08806 2.08806 2.21466 2.21664 2.26551 2.28406 2.28406 2.35981 2.35981 2.37337 2.37337 2.41162 2.49039 2.49707 2.49707 2.52206 2.65503 2.71926 2.71926 2.92843 2.92843 3.93654 4.04186 4.05201 4.05201 4.18735 4.27779 4.27779 4.43351 4.43351 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 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -0.0000 0.0000 -42.2005 -42.2005 -34.4006 -0.0000 0.0000 -0.0000 -2.6000 -2.6000 5.2000 -0.0000 0.0000 -0.0000 -16.3653 0.0004 -0.0000 16.3653 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -267.5031 -267.5031 -325.3394 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -89.1677 -105.3515 -105.3515 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' -347.848437 1.585E-9 6.005E-5 -1.9330259,-1.9330259,3.8660518,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. 0.000001361 0.000030846 0.000000000 0.000000103 -0.000028789 0.000000000 -0.000001977 -0.000167643 0.000058230 -0.000001977 -0.000167643 -0.000058230 0.000000396 0.000006990 -0.000004451 0.000000396 0.000006990 0.000004451 0.000026033 -0.000016602 -0.000000000 -0.000024984 0.000014305 0.000000000 -0.000144195 0.000085534 0.000058230 -0.000144195 0.000085534 -0.000058230 0.000005856 -0.000003838 -0.000004451 0.000005856 -0.000003838 0.000004451 -0.000027394 -0.000014244 -0.000000000 0.000024880 0.000014484 -0.000000000 0.000146172 0.000082109 0.000058230 0.000146172 0.000082109 -0.000058230 -0.000006251 -0.000003152 -0.000004451 -0.000006251 -0.000003152 0.000004451 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:0,1.6392,0;0,2.7237,0;0,.9242,1.2047;0,.9242,-1.2047;0,1.4335,-2.1614;0,1.4335,2.1614;1.4196,-.8196,0;2.3588,-1.3618,0;.8004,-.4621,1.2047;.8004,-.4621,-1.2047;1.2415,-.7168,-2.1614;1.2415,-.7168,2.1614;-1.4196,-.8196,0;-2.3588,-1.3619,0;-.8004,-.4621,1.2047;-.8004,-.4621,-1.2047;-1.2415,-.7168,-2.1614;-1.2415,-.7168,2.1614; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RX3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RX3LYP/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:0,1.6392,0;0,2.7237,0;0,.9242,1.2047;0,.9242,-1.2047;0,1.4335,-2.1614;0,1.4335,2.1614;1.4196,-.8196,0;2.3588,-1.3618,0;.8004,-.4621,1.2047;.8004,-.4621,-1.2047;1.2414,-.7168,-2.1614;1.2414,-.7168,2.1614;-1.4196,-.8196,0;-2.3588,-1.3619,0;-.8004,-.4621,1.2047;-.8004,-.4621,-1.2047;-1.2415,-.7168,-2.1614;-1.2415,-.7168,2.1614; 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 1.0845 1.4009 1.4009 1.0838 1.6008 1.6008 1.0838 1.6008 1.6008 1.0845 1.4009 1.4009 1.0838 1.6008 1.0838 1.6008 1.0845 1.4009 1.4009 1.0838 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 120.6907 120.6907 118.6187 121.2817 116.2332 116.2327 114.0132 114.0127 121.2817 116.2332 116.2327 114.0132 114.0127 120.6907 120.6907 118.6187 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 120.6907 120.6907 118.6187 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -146.1238 146.1223 -179.9999 33.876 -33.8778 -0.0002 146.1238 -146.1223 179.9999 -33.876 33.8778 0.0008 148.5662 -148.5663 -0.0008 0.0008 -148.5663 148.5662 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -0.0008 148.5663 -148.5662 0.0008 146.1223 0.0002 -146.1238 -33.8778 -179.9999 33.876 -146.1223 -0.0002 146.1238 33.8778 179.9999 -33.876 0.0008 148.5662 -148.5663 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -146.1238 146.1223 0.0002 33.876 -33.8778 -179.9999 146.1238 -146.1223 -0.0002 -33.876 33.8778 179.9999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00835 0.00835 0.00882 0.00882 0.00923 0.01662 0.01758 0.01758 0.01913 0.02140 0.02403 0.02653 0.02653 0.03514 0.03514 0.05705 0.05705 0.06164 0.06164 0.06210 0.07464 0.09941 0.09941 0.10902 0.10902 0.11230 0.13985 0.14352 0.14720 0.14720 0.19073 0.19073 0.22788 0.32079 0.36130 0.36130 0.36826 0.36826 0.36911 0.36911 0.36981 0.37027 0.37047 0.37885 0.37885 0.39803 0.39803 0.47929 Angle between quadratic step and forces= 29.28 degrees. 1 2 0.00010968 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 2.04932 2.64732 2.64732 2.04813 3.02506 3.02506 2.04813 3.02506 3.02506 2.04932 2.64732 2.64732 2.04813 3.02506 2.04813 3.02506 2.04932 2.64732 2.64732 2.04813 2.04813 2.10645 2.10645 2.07029 2.11676 2.02865 2.02864 1.98991 1.98990 2.11676 2.02865 2.02864 1.98991 1.98990 2.10645 2.10645 2.07029 2.02864 1.98990 2.11676 2.02865 1.98991 2.02864 1.98990 2.11676 2.02865 1.98991 2.10645 2.10645 2.07029 2.02865 1.98991 2.02864 1.98990 2.11676 2.02865 1.98991 2.02864 1.98990 2.11676 0.00000 -2.55034 2.55032 -3.14159 0.59125 -0.59128 -0.00000 2.55034 -2.55032 3.14159 -0.59125 0.59128 0.00001 2.59297 -2.59297 -0.00001 0.00001 -2.59297 2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -0.00001 2.59297 -2.59297 0.00001 2.55032 0.00000 -2.55034 -0.59128 -3.14159 0.59125 -2.55032 -0.00000 2.55034 0.59128 3.14159 -0.59125 0.00001 2.59297 -2.59297 -0.00001 -0.00001 -2.59297 2.59297 0.00001 -2.55034 2.55032 0.00000 0.59125 -0.59128 -3.14159 2.55034 -2.55032 -0.00000 -0.59125 0.59128 3.14159 -0.00003 0.00005 0.00005 0.00001 -0.00009 -0.00009 0.00001 -0.00009 -0.00009 -0.00003 0.00005 0.00005 0.00001 -0.00009 0.00001 -0.00009 -0.00003 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 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 -0.00008 0.00015 0.00015 0.00002 -0.00053 -0.00053 0.00002 -0.00053 -0.00053 -0.00008 0.00015 0.00015 0.00002 -0.00053 0.00002 -0.00053 -0.00008 0.00015 0.00015 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00013 -0.00003 -0.00002 0.00013 0.00014 -0.00013 -0.00003 -0.00002 0.00013 0.00014 -0.00003 -0.00003 0.00006 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00003 -0.00003 0.00006 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 0.00008 0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00001 0.00008 -0.00008 -0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00008 0.00001 0.00001 0.00008 -0.00008 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00008 0.00015 0.00015 0.00002 -0.00053 -0.00053 0.00002 -0.00053 -0.00053 -0.00008 0.00015 0.00015 0.00002 -0.00053 0.00002 -0.00053 -0.00008 0.00015 0.00015 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00013 -0.00003 -0.00002 0.00013 0.00014 -0.00013 -0.00003 -0.00002 0.00013 0.00014 -0.00003 -0.00003 0.00006 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00003 -0.00003 0.00006 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00003 0.00013 -0.00002 0.00014 -0.00013 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 0.00008 0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00001 0.00008 -0.00008 -0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00008 0.00001 0.00001 0.00008 -0.00008 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 2.04924 2.64747 2.64747 2.04815 3.02453 3.02453 2.04815 3.02453 3.02453 2.04924 2.64747 2.64747 2.04815 3.02453 2.04815 3.02453 2.04924 2.64747 2.64747 2.04815 2.04815 2.10642 2.10642 2.07035 2.11663 2.02862 2.02862 1.99004 1.99004 2.11663 2.02862 2.02862 1.99004 1.99004 2.10642 2.10642 2.07035 2.02862 1.99004 2.11663 2.02862 1.99004 2.02862 1.99004 2.11663 2.02862 1.99004 2.10642 2.10642 2.07035 2.02862 1.99004 2.02862 1.99004 2.11663 2.02862 1.99004 2.02862 1.99004 2.11663 0.00000 -2.55034 2.55034 3.14159 0.59126 -0.59126 -0.00000 2.55034 -2.55034 3.14159 -0.59126 0.59126 0.00000 2.59289 -2.59289 0.00000 0.00000 -2.59289 2.59289 0.00000 -0.00000 -2.59289 2.59289 0.00000 -0.00000 2.59289 -2.59289 0.00000 2.55034 0.00000 -2.55034 -0.59126 3.14159 0.59126 -2.55034 0.00000 2.55034 0.59126 3.14159 -0.59126 0.00000 2.59289 -2.59289 0.00000 -0.00000 -2.59289 2.59289 0.00000 -2.55034 2.55034 0.00000 0.59126 -0.59126 3.14159 2.55034 -2.55034 -0.00000 -0.59126 0.59126 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.000381 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.863788e-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 1.0845 1.4009 1.4009 1.0838 1.6008 1.6008 1.0838 1.6008 1.6008 1.0845 1.4009 1.4009 1.0838 1.6008 1.0838 1.6008 1.0845 1.4009 1.4009 1.0838 1.0838 -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 17 120.6907 120.6907 118.6187 121.2817 116.2332 116.2327 114.0132 114.0127 121.2817 116.2332 116.2327 114.0132 114.0127 120.6907 120.6907 118.6187 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 120.6907 120.6907 118.6187 116.2332 114.0132 116.2327 114.0127 121.2817 116.2332 114.0132 116.2327 114.0127 121.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -146.1238 146.1223 180.0001 33.876 -33.8778 -0.0002 146.1238 -146.1223 179.9999 -33.876 33.8778 0.0008 148.5662 -148.5663 -0.0008 0.0008 -148.5663 148.5662 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -0.0008 148.5663 -148.5662 0.0008 146.1223 0.0002 -146.1238 -33.8778 180.0001 33.876 -146.1223 -0.0002 146.1238 33.8778 179.9999 -33.876 0.0008 148.5662 -148.5663 -0.0008 -0.0008 -148.5662 148.5663 0.0008 -146.1238 146.1223 0.0002 33.876 -33.8778 180.0001 146.1238 -146.1223 -0.0002 -33.876 33.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 434.3131075555 18 18 4 4.00e+00 60 F 0.000000 1.084453 0.000000 1.400903 2.165500 0.000000 1.400903 2.165500 2.409372 0.000000 2.171168 2.517189 3.404393 1.083822 0.000000 2.171168 2.517189 1.083822 3.404393 4.322796 0.000000 2.839253 3.817128 2.550995 2.550995 3.429804 3.429804 0.000000 3.817124 4.717582 3.498747 3.498747 4.248472 4.248472 1.084453 0.000000 2.551001 3.498758 1.600795 2.892683 3.945190 2.269207 1.400903 2.165500 0.000000 2.551001 3.498758 2.892683 1.600795 2.269207 3.945190 1.400903 2.165500 2.409372 0.000000 3.429805 4.248476 3.945186 2.269201 2.482902 4.985114 2.171168 2.517189 3.404393 1.083822 0.000000 3.429805 4.248476 2.269201 3.945186 4.985114 2.482902 2.171168 2.517189 1.083822 3.404393 4.322796 0.000000 2.839253 3.817124 2.551001 2.551001 3.429805 3.429805 2.839253 3.817128 2.550995 2.550995 3.429804 3.429804 0.000000 3.817128 4.717582 3.498758 3.498758 4.248476 4.248476 3.817124 4.717582 3.498747 3.498747 4.248472 4.248472 1.084453 0.000000 2.550995 3.498747 1.600795 2.892683 3.945186 2.269201 2.551001 3.498758 1.600795 2.892683 3.945190 2.269207 1.400903 2.165500 0.000000 2.550995 3.498747 2.892683 1.600795 2.269201 3.945186 2.551001 3.498758 2.892683 1.600795 2.269207 3.945190 1.400903 2.165500 2.409372 0.000000 3.429804 4.248472 3.945190 2.269207 2.482902 4.985114 3.429805 4.248476 3.945186 2.269201 2.482902 4.985114 2.171168 2.517189 3.404393 1.083822 0.000000 3.429804 4.248472 2.269207 3.945190 4.985114 2.482902 3.429805 4.248476 2.269201 3.945186 4.985114 2.482902 2.171168 2.517189 1.083822 3.404393 4.322796 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:.8196,1.4196,0;1.3618,2.3588,0;.4621,.8004,1.2047;.4621,.8004,-1.2047;.7167,1.2415,-2.1614;.7167,1.2415,2.1614;.8196,-1.4196,0;1.3619,-2.3588,0;.4621,-.8004,1.2047;.4621,-.8004,-1.2047;.7168,-1.2414,-2.1614;.7168,-1.2414,2.1614;-1.6392,0,0;-2.7237,0,0;-.9242,0,1.2047;-.9242,0,-1.2047;-1.4335,0,-2.1614;-1.4335,0,2.1614; 2.6172806 2.2041323 2.2041323 (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 -347.848437019 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=120187986. 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= 1.14D+02 7.06D+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= 4.04D+01 1.65D+00. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.86D+00 3.06D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 5.49D-02 4.75D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.25D-03 6.91D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 1.01D-05 4.61D-04. 15 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.83D-08 4.49D-05. 9 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 6.10D-10 5.27D-06. 4 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.01D-12 2.16D-07. 1 vectors produced by pass 9 Test12= 2.52D-14 6.67D-09 XBig12= 8.73D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 119 with 15 vectors. Isotropic polarizability for W= 0.000000 79.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT439.800S Fri Mar 1 13:07:20 2024 -10.42993 -10.42993 -10.42971 -10.42971 -10.42970 -10.42970 -10.41063 -10.41063 -10.41061 -1.11759 -1.02529 -0.95860 -0.95860 -0.84500 -0.81435 -0.81435 -0.74067 -0.68526 -0.68526 -0.67557 -0.64801 -0.64171 -0.64171 -0.56718 -0.55830 -0.55830 -0.54805 -0.54805 -0.48886 -0.48886 -0.39271 -0.22868 -0.22868 -0.10074 -0.08547 -0.04529 -0.02750 -0.02750 -0.01759 -0.01759 -0.00142 0.03363 0.03363 0.05861 0.06495 0.06495 0.06907 0.06907 0.08679 0.09154 0.22478 0.22478 0.25603 0.25603 0.27997 0.33668 0.34679 0.35459 0.35459 0.37729 0.37729 0.40604 0.40604 0.46311 0.46311 0.47491 0.47583 0.47781 0.47781 0.48902 0.52975 0.61833 0.63242 0.63242 0.66070 0.67062 0.67062 0.69022 0.69113 0.69113 0.69289 0.69289 0.70061 0.73140 0.73140 0.77587 0.82321 0.82321 0.83294 0.94418 0.94418 1.11891 1.15544 1.15544 1.18123 1.18123 1.20914 1.34724 1.34724 1.35527 1.36605 1.38485 1.38485 1.39438 1.54117 1.56699 1.56699 1.63753 1.63753 1.63868 1.63868 1.68945 1.75732 1.87074 1.87074 1.89849 1.89849 1.90214 1.91991 1.91991 1.94575 2.04618 2.04618 2.08806 2.08806 2.21466 2.21664 2.26551 2.28406 2.28406 2.35981 2.35981 2.37337 2.37337 2.41162 2.49039 2.49707 2.49707 2.52206 2.65503 2.71926 2.71926 2.92843 2.92843 3.93654 4.04186 4.05201 4.05201 4.18735 4.27779 4.27779 4.43351 4.43351 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 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 0.065384 0.230323 -0.219042 -0.219042 0.237855 0.237855 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 0.295706 0.018813 0.018813 0.295706 0.018813 0.018813 0.295706 0.018813 0.018813 1.00000 75.436 0.000 75.436 0.000 0.000 86.584 139.902 -0.000 139.902 0.000 0.000 150.955 -10.0201 -10.0201 -5.5961 -0.0038 -0.0038 -0.0033 332.4280 332.4280 383.4549 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' 332.4280 332.4280 383.4549 490.9372 490.9372 547.9158 547.9158 550.5671 550.5671 602.0985 664.9146 782.8106 782.8106 834.5442 865.4125 888.3979 943.6084 943.6084 949.9456 949.9456 1001.7559 1001.7559 1079.4868 1081.4658 1104.7184 1104.7184 1154.3428 1154.3428 1157.2924 1174.8100 1200.1563 1336.8250 1336.8250 1418.7559 1463.7754 1463.7754 1477.5225 1566.9532 1566.9532 3231.7189 3231.7189 3237.5564 3238.6645 3238.6645 3245.8148 3246.8470 3246.8470 3252.1774 8.5626 8.5626 3.4766 1.9544 1.9544 6.9302 6.9302 8.4950 8.4950 1.9198 6.3974 1.6749 1.6749 1.7396 3.2048 5.5098 1.0793 1.0793 2.9152 2.9152 1.4990 1.4990 1.2691 1.2376 1.5642 1.5642 1.0959 1.0959 2.0251 1.6015 1.1076 1.2199 1.2199 2.2944 1.9266 1.9266 2.2300 4.9103 4.9103 1.0895 1.0895 1.0884 1.0936 1.0936 1.0919 1.0974 1.0974 1.0991 0.5575 0.5575 0.3012 0.2775 0.2775 1.2258 1.2258 1.5172 1.5172 0.4101 1.6664 0.6047 0.6047 0.7138 1.4142 2.5621 0.5662 0.5662 1.5499 1.5499 0.8863 0.8863 0.8714 0.8528 1.1247 1.1247 0.8604 0.8604 1.5980 1.3023 0.9399 1.2845 1.2845 2.7210 2.4321 2.4321 2.8683 7.1035 7.1035 6.7039 6.7039 6.7218 6.7581 6.7581 6.7778 6.8160 6.8160 6.8489 0.0000 0.0000 0.0000 0.2863 0.2862 0.0000 0.0000 8.4865 8.4864 0.0000 0.0000 30.1660 30.1678 0.0000 0.0008 0.0000 0.0000 0.0000 7.8197 7.8195 18.5724 18.5726 0.0000 0.0000 12.1901 12.1900 0.0000 0.0000 64.0349 0.0000 12.2257 0.0000 0.0000 0.0000 20.0965 20.0976 8.9602 0.0000 0.0000 6.1468 6.1469 0.0000 0.0000 0.0000 19.9639 22.8099 22.8104 0.0000 0.00 -0.00 0.04 0.00 -0.00 0.13 0.25 -0.28 0.03 -0.25 0.28 0.03 -0.01 0.13 0.04 0.01 -0.13 0.04 0.00 0.00 0.04 0.00 0.00 0.14 0.24 0.28 0.04 -0.24 -0.28 0.04 -0.00 -0.14 0.04 0.00 0.14 0.04 -0.00 -0.00 -0.08 -0.00 -0.00 -0.28 -0.24 -0.01 -0.07 0.24 0.01 -0.07 0.23 0.00 -0.07 -0.23 -0.00 -0.07 -0.00 -0.00 0.07 -0.00 0.00 0.24 -0.27 -0.09 0.06 0.27 0.09 0.06 0.14 0.16 0.06 -0.14 -0.16 0.06 0.00 0.00 -0.07 0.00 0.00 -0.24 0.28 -0.07 -0.06 -0.28 0.07 -0.06 -0.14 0.15 -0.06 0.14 -0.15 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.40 -0.00 0.01 -0.40 -0.00 0.01 -0.08 -0.00 -0.01 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.17 -0.10 -0.00 -0.17 0.10 -0.00 -0.31 0.18 0.00 0.31 -0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.17 -0.10 -0.00 0.17 0.10 -0.00 0.31 0.18 0.00 -0.31 -0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.19 -0.00 0.00 -0.19 -0.00 0.00 -0.36 0.00 -0.00 0.36 0.00 0.16 -0.10 -0.00 0.66 -0.39 -0.00 -0.08 0.04 -0.00 -0.08 0.04 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.09 0.08 0.00 0.41 0.27 -0.00 -0.06 -0.02 -0.00 -0.06 -0.02 0.00 -0.02 0.03 -0.01 -0.02 0.03 0.01 -0.03 -0.07 -0.00 -0.03 -0.28 0.00 -0.01 0.03 0.00 -0.01 0.03 -0.00 -0.04 0.00 0.01 -0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.12 0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.14 0.06 -0.00 0.53 0.28 0.00 -0.06 -0.04 0.00 -0.06 -0.04 -0.00 0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.01 0.18 -0.00 -0.01 0.72 0.00 -0.01 -0.09 0.00 -0.01 -0.09 -0.00 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.21 -0.00 -0.00 -0.14 0.12 0.24 0.27 -0.12 -0.24 0.27 -0.06 -0.11 0.35 0.06 0.11 0.35 0.00 -0.00 -0.13 -0.00 -0.00 0.09 -0.02 0.18 -0.17 0.02 -0.18 -0.17 0.04 -0.07 -0.22 -0.04 0.07 -0.22 -0.00 0.00 -0.08 -0.00 -0.00 0.05 0.10 0.09 -0.10 -0.10 -0.09 -0.10 -0.05 -0.00 -0.13 0.05 0.00 -0.13 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.10 0.01 -0.04 0.10 -0.01 -0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.05 0.00 -0.00 -0.17 0.00 -0.00 0.12 -0.16 0.15 -0.22 0.16 -0.15 -0.22 0.05 -0.08 -0.28 -0.05 0.08 -0.28 0.00 0.00 0.20 0.00 -0.00 -0.14 -0.25 0.03 0.26 0.25 -0.03 0.26 0.12 -0.00 0.33 -0.12 0.00 0.33 -0.20 0.22 0.00 0.32 -0.08 -0.00 -0.19 0.20 -0.01 -0.19 0.20 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.08 -0.28 0.00 0.31 -0.06 -0.00 -0.09 -0.25 -0.03 -0.09 -0.25 0.03 0.02 -0.03 -0.03 0.02 -0.03 0.03 0.29 0.06 -0.00 0.30 -0.07 0.00 0.24 0.06 0.05 0.24 0.06 -0.05 0.05 -0.00 0.05 0.05 -0.00 -0.05 -0.22 -0.20 -0.00 -0.06 -0.30 0.00 -0.19 -0.16 0.05 -0.19 -0.16 -0.05 -0.03 -0.04 0.05 -0.03 -0.04 -0.05 0.28 -0.09 0.00 -0.08 -0.31 -0.00 0.25 -0.06 -0.04 0.25 -0.06 0.04 0.02 -0.03 -0.04 0.02 -0.03 0.04 -0.07 0.29 0.00 -0.07 -0.32 -0.00 -0.05 0.27 -0.01 -0.05 0.27 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.06 -0.03 0.00 0.46 -0.26 0.00 -0.09 0.05 -0.00 -0.09 0.05 0.00 -0.10 0.06 0.00 -0.10 0.06 -0.00 -0.06 -0.03 0.00 -0.46 -0.26 0.00 0.09 0.05 -0.00 0.09 0.05 0.00 0.10 0.06 0.00 0.10 0.06 -0.00 -0.00 0.06 0.00 -0.00 0.53 0.00 -0.00 -0.11 -0.00 -0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 -0.00 -0.16 -0.27 0.00 -0.16 -0.28 -0.00 -0.02 -0.04 0.17 -0.02 -0.04 -0.17 0.09 0.15 -0.06 0.09 0.15 0.06 -0.16 0.27 0.00 -0.16 0.28 -0.00 -0.02 0.04 0.17 -0.02 0.04 -0.17 0.09 -0.15 -0.06 0.09 -0.15 0.06 0.31 0.00 0.00 0.32 0.00 -0.00 0.05 -0.00 0.17 0.05 -0.00 -0.17 -0.17 -0.00 -0.06 -0.17 -0.00 0.06 -0.10 0.06 0.00 0.43 -0.24 -0.00 0.04 -0.05 -0.03 0.04 -0.05 0.03 0.32 -0.22 0.02 0.32 -0.22 -0.02 -0.07 -0.06 0.00 0.35 0.19 -0.00 0.02 0.06 -0.05 0.02 0.06 0.05 0.24 0.20 0.04 0.24 0.20 -0.04 0.02 0.02 -0.00 0.01 -0.09 0.00 -0.06 -0.01 0.07 -0.06 -0.01 -0.07 -0.08 -0.07 -0.06 -0.08 -0.07 0.06 0.04 -0.01 0.00 -0.14 0.10 -0.00 -0.04 -0.04 -0.07 -0.04 -0.04 0.07 -0.16 0.00 0.06 -0.16 0.00 -0.06 -0.08 -0.03 -0.00 0.29 0.18 0.00 0.06 -0.02 0.06 0.06 -0.02 -0.06 0.26 0.08 -0.05 0.26 0.08 0.05 0.00 -0.12 -0.00 0.00 0.51 -0.00 -0.01 0.06 0.01 -0.01 0.06 -0.01 -0.01 0.40 -0.01 -0.01 0.40 0.01 0.12 -0.07 -0.00 -0.41 0.24 -0.00 -0.03 0.02 0.00 -0.03 0.02 -0.00 -0.18 0.10 -0.00 -0.18 0.10 0.00 -0.12 -0.07 -0.00 0.41 0.24 -0.00 0.03 0.02 0.00 0.03 0.02 -0.00 0.18 0.10 -0.00 0.18 0.10 0.00 -0.00 0.14 -0.00 0.00 -0.48 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 -0.00 -0.00 -0.21 -0.00 -0.00 -0.21 0.00 0.00 0.00 0.05 -0.00 0.00 0.40 -0.09 -0.15 -0.04 0.09 0.15 -0.04 0.11 0.20 -0.02 -0.11 -0.20 -0.02 -0.00 -0.00 0.05 0.00 0.00 0.40 -0.09 0.15 -0.04 0.09 -0.15 -0.04 0.11 -0.20 -0.02 -0.11 0.20 -0.02 -0.00 0.00 0.05 -0.00 -0.00 0.40 0.17 0.00 -0.04 -0.17 -0.00 -0.04 -0.23 0.00 -0.02 0.23 -0.00 -0.02 -0.07 -0.12 0.00 -0.08 -0.14 0.00 -0.09 -0.15 -0.16 -0.09 -0.15 0.16 -0.13 -0.22 0.14 -0.13 -0.22 -0.14 -0.07 0.12 0.00 -0.08 0.14 0.00 -0.09 0.15 -0.16 -0.09 0.15 0.16 -0.13 0.22 0.14 -0.13 0.22 -0.14 0.14 0.00 0.00 0.16 -0.00 0.00 0.18 -0.00 -0.16 0.18 -0.00 0.16 0.26 -0.00 0.14 0.26 -0.00 -0.14 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.02 0.01 0.00 0.48 -0.29 -0.00 -0.48 0.29 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.09 0.02 0.00 0.00 -0.02 -0.00 0.00 0.28 0.22 -0.02 -0.28 -0.22 -0.02 0.00 -0.00 0.05 0.00 0.00 0.10 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.06 -0.21 0.02 0.06 0.21 0.02 0.00 0.00 -0.05 0.00 0.00 -0.11 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.01 -0.02 0.10 0.01 -0.02 0.00 0.00 0.03 -0.00 -0.00 0.07 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.40 0.19 0.01 -0.40 -0.19 0.01 0.00 0.00 0.02 0.00 -0.00 0.04 0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.02 0.53 0.01 0.02 -0.53 0.01 0.15 0.08 0.00 -0.24 0.32 0.00 -0.07 -0.04 -0.10 -0.07 -0.04 0.10 0.03 -0.20 0.06 0.03 -0.20 -0.06 0.14 0.05 0.00 -0.48 -0.31 0.00 -0.06 -0.02 -0.02 -0.06 -0.02 0.02 0.15 0.12 0.01 0.15 0.12 -0.01 0.18 0.05 -0.00 0.18 -0.21 -0.00 -0.09 -0.02 0.12 -0.09 -0.02 -0.12 -0.20 0.07 -0.07 -0.20 0.07 0.07 -0.04 0.16 0.00 0.45 -0.12 0.00 0.01 -0.07 -0.08 0.01 -0.07 0.08 -0.20 -0.04 0.05 -0.20 -0.04 -0.05 -0.07 0.17 -0.00 -0.18 0.12 -0.00 0.04 -0.08 0.13 0.04 -0.08 -0.13 0.13 -0.16 -0.07 0.13 -0.16 0.07 -0.07 0.14 0.00 -0.07 -0.55 0.00 0.03 -0.05 -0.05 0.03 -0.05 0.05 0.07 0.18 0.03 0.07 0.18 -0.03 0.04 -0.01 0.00 -0.24 0.14 0.00 -0.05 0.02 0.00 -0.05 0.02 -0.00 0.41 -0.25 -0.00 0.41 -0.25 0.00 -0.04 0.11 0.00 -0.17 0.04 0.00 0.01 -0.06 -0.00 0.01 -0.06 0.00 0.27 -0.03 0.07 0.27 -0.03 -0.07 -0.11 -0.02 -0.00 -0.11 0.15 -0.00 0.05 0.03 0.00 0.05 0.03 -0.00 0.15 -0.26 -0.06 0.15 -0.26 0.06 -0.06 -0.11 0.00 -0.08 -0.11 0.00 0.03 0.05 -0.00 0.03 0.05 0.00 0.11 0.15 0.07 0.11 0.15 -0.07 0.06 -0.03 -0.00 -0.18 -0.17 -0.00 -0.05 -0.00 0.00 -0.05 -0.00 -0.00 0.33 0.29 -0.03 0.33 0.29 0.03 -0.07 0.03 -0.00 -0.07 -0.23 -0.00 0.03 -0.04 0.00 0.03 -0.04 -0.00 0.10 0.40 -0.04 0.10 0.40 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.00 -0.05 0.03 -0.00 0.35 -0.20 -0.00 -0.35 0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.00 0.05 0.03 -0.00 -0.35 -0.20 -0.00 0.35 0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.00 0.00 -0.06 -0.00 -0.00 0.40 -0.00 0.00 -0.40 -0.00 0.02 -0.01 -0.00 -0.12 0.07 -0.00 -0.05 0.03 0.00 -0.05 0.03 -0.00 0.34 -0.20 -0.00 0.34 -0.20 0.00 -0.02 -0.01 -0.00 0.12 0.07 -0.00 0.05 0.03 0.00 0.05 0.03 -0.00 -0.34 -0.20 -0.00 -0.34 -0.20 0.00 -0.00 0.03 -0.00 0.00 -0.14 -0.00 0.00 -0.06 0.00 0.00 -0.06 -0.00 -0.00 0.39 -0.00 -0.00 0.39 0.00 0.02 0.04 0.00 0.01 0.05 0.00 -0.01 -0.01 0.12 -0.01 -0.01 -0.12 -0.08 -0.35 -0.30 -0.08 -0.35 0.30 -0.00 0.01 -0.00 -0.05 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.26 0.09 0.05 0.26 0.09 -0.05 0.04 0.00 -0.00 0.04 -0.03 -0.00 -0.01 -0.00 -0.10 -0.01 -0.00 0.10 -0.29 0.17 0.25 -0.29 0.17 -0.25 -0.01 -0.02 -0.00 -0.05 0.01 -0.00 -0.00 0.01 -0.05 -0.00 0.01 0.05 0.29 -0.01 0.12 0.29 -0.01 -0.12 0.02 -0.04 0.00 0.02 -0.05 0.00 -0.01 0.01 0.12 -0.01 0.01 -0.12 -0.15 0.33 -0.32 -0.15 0.33 0.32 0.03 -0.00 -0.00 0.03 0.04 -0.00 -0.01 0.01 -0.08 -0.01 0.01 0.08 -0.23 -0.21 0.20 -0.23 -0.21 -0.20 0.00 -0.00 -0.03 -0.00 0.00 -0.40 -0.01 -0.01 0.01 0.01 0.01 0.01 0.05 0.17 0.10 -0.05 -0.17 0.10 0.00 0.00 -0.02 -0.00 -0.00 -0.26 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.12 0.06 -0.01 0.12 0.06 0.00 0.00 0.05 0.00 -0.00 0.66 -0.02 -0.00 -0.02 0.02 0.00 -0.02 0.28 -0.01 -0.16 -0.28 0.01 -0.16 -0.00 0.00 -0.04 0.00 -0.00 -0.53 -0.00 -0.02 0.02 0.00 0.02 0.02 0.14 0.18 0.13 -0.14 -0.18 0.13 0.00 0.00 0.05 -0.00 -0.00 0.61 0.01 -0.02 -0.02 -0.01 0.02 -0.02 -0.15 0.21 -0.15 0.15 -0.21 -0.15 -0.00 0.00 -0.01 0.00 -0.00 -0.08 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.03 -0.06 0.02 0.03 0.06 0.02 -0.00 -0.00 0.09 -0.00 -0.00 0.55 0.04 0.07 -0.07 -0.04 -0.07 -0.07 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.09 -0.00 0.00 0.55 0.04 -0.07 -0.07 -0.04 0.07 -0.07 0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.09 0.00 -0.00 0.55 -0.09 -0.00 -0.07 0.09 0.00 -0.07 -0.02 -0.00 -0.01 0.02 0.00 -0.01 0.03 0.05 0.00 0.03 0.06 0.00 -0.03 -0.05 0.06 -0.03 -0.05 -0.06 -0.17 -0.29 -0.21 -0.17 -0.29 0.21 0.03 -0.05 0.00 0.03 -0.06 0.00 -0.03 0.05 0.06 -0.03 0.05 -0.06 -0.17 0.29 -0.21 -0.17 0.29 0.21 -0.06 -0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.06 0.06 0.00 -0.06 0.33 0.00 -0.21 0.33 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.23 -0.01 -0.02 0.02 0.01 0.02 0.02 -0.17 -0.29 -0.16 0.17 0.29 -0.16 0.00 -0.00 -0.03 0.00 -0.00 0.23 -0.01 0.02 0.02 0.01 -0.02 0.02 -0.17 0.29 -0.16 0.17 -0.29 -0.16 -0.00 0.00 -0.03 -0.00 -0.00 0.23 0.02 0.00 0.02 -0.02 -0.00 0.02 0.33 0.00 -0.16 -0.33 -0.00 -0.16 0.00 0.00 -0.06 -0.00 -0.00 0.43 0.03 0.05 -0.03 -0.03 -0.05 -0.03 0.22 0.36 0.22 -0.22 -0.36 0.22 0.00 0.00 0.02 -0.00 -0.00 -0.16 -0.00 0.02 0.01 0.00 -0.02 0.01 -0.03 0.16 -0.08 0.03 -0.16 -0.08 0.00 0.00 0.04 -0.00 -0.00 -0.27 0.04 0.01 0.02 -0.04 -0.01 0.02 0.26 0.04 -0.13 -0.26 -0.04 -0.13 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.08 -0.03 -0.02 0.08 -0.03 0.00 0.00 -0.05 -0.00 -0.00 0.41 0.03 -0.04 -0.03 -0.03 0.04 -0.03 0.22 -0.33 0.20 -0.22 0.33 0.20 0.00 -0.00 0.05 -0.00 0.00 -0.34 0.05 -0.01 0.03 -0.05 0.01 0.03 0.33 -0.03 -0.17 -0.33 0.03 -0.17 0.05 0.09 0.00 0.06 0.10 -0.00 -0.06 -0.10 0.04 -0.06 -0.10 -0.04 0.16 0.28 0.18 0.16 0.28 -0.18 0.05 -0.09 0.00 0.06 -0.10 -0.00 -0.06 0.10 0.04 -0.06 0.10 -0.04 0.16 -0.28 0.18 0.16 -0.28 -0.18 -0.10 -0.00 0.00 -0.11 0.00 -0.00 0.11 0.00 0.04 0.11 0.00 -0.04 -0.33 -0.00 0.18 -0.33 -0.00 -0.18 0.06 0.10 0.00 0.06 0.12 -0.00 -0.04 -0.08 0.11 -0.04 -0.08 -0.11 0.23 0.43 0.18 0.23 0.43 -0.18 -0.04 0.06 -0.00 -0.01 0.10 0.00 0.02 -0.06 -0.07 0.02 -0.06 0.07 -0.09 0.32 -0.12 -0.09 0.32 0.12 0.04 -0.01 -0.00 0.04 0.05 0.00 -0.03 -0.02 -0.04 -0.03 -0.02 0.04 0.17 0.11 -0.06 0.17 0.11 0.06 0.00 0.02 0.00 0.06 -0.00 -0.00 -0.03 -0.00 0.02 -0.03 -0.00 -0.02 0.14 0.02 0.03 0.14 0.02 -0.03 0.04 -0.08 0.00 0.08 -0.07 -0.00 -0.05 0.05 0.08 -0.05 0.05 -0.08 0.25 -0.29 0.14 0.25 -0.29 -0.14 0.11 0.00 -0.00 0.13 -0.02 0.00 -0.09 0.01 -0.10 -0.09 0.01 0.10 0.47 -0.04 -0.17 0.47 -0.04 0.17 -0.00 -0.00 0.17 0.00 -0.00 -0.41 -0.01 -0.02 -0.06 0.01 0.02 -0.06 -0.09 -0.16 -0.18 0.09 0.16 -0.18 -0.00 0.00 0.17 -0.00 -0.00 -0.41 -0.01 0.02 -0.06 0.01 -0.02 -0.06 -0.09 0.16 -0.18 0.09 -0.16 -0.18 0.00 -0.00 0.17 0.00 0.00 -0.41 0.02 -0.00 -0.06 -0.02 0.00 -0.06 0.18 -0.00 -0.18 -0.18 0.00 -0.18 -0.00 -0.00 0.33 0.00 -0.00 -0.42 0.01 0.06 -0.19 -0.01 -0.06 -0.19 0.04 0.24 -0.07 -0.04 -0.24 -0.07 0.00 -0.00 -0.31 -0.00 -0.00 0.39 -0.00 0.06 0.17 0.00 -0.06 0.17 -0.01 0.23 0.07 0.01 -0.23 0.07 -0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 0.04 0.01 -0.00 -0.04 0.01 0.02 0.19 0.01 -0.02 -0.19 0.01 -0.00 0.00 -0.16 0.00 -0.00 0.21 -0.05 -0.00 0.09 0.05 0.00 0.09 -0.20 -0.01 0.04 0.20 0.01 0.04 0.00 -0.00 -0.21 0.00 0.00 0.26 -0.05 0.01 0.12 0.05 -0.01 0.12 -0.20 0.04 0.05 0.20 -0.04 0.05 0.00 0.00 0.37 0.00 -0.00 -0.47 -0.06 0.00 -0.21 0.06 -0.00 -0.21 -0.25 0.01 -0.08 0.25 -0.01 -0.08 -0.02 -0.03 0.00 0.21 0.36 -0.00 0.01 0.01 0.03 0.01 0.01 -0.03 -0.09 -0.16 0.35 -0.09 -0.16 -0.35 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.43 0.00 0.00 0.02 0.00 -0.03 0.02 0.00 0.03 -0.19 0.00 -0.36 -0.19 0.00 0.36 -0.01 -0.02 0.00 0.12 0.22 -0.00 0.00 0.01 0.02 0.00 0.01 -0.02 -0.06 -0.09 0.21 -0.06 -0.09 -0.21 0.02 -0.04 -0.00 -0.24 0.42 0.00 -0.01 0.02 -0.04 -0.01 0.02 0.04 0.11 -0.18 -0.41 0.11 -0.18 0.41 0.02 -0.00 0.00 -0.24 0.00 -0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.10 0.00 0.20 0.10 0.00 -0.20 0.02 0.03 0.00 -0.22 -0.38 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.06 0.11 -0.24 0.06 0.11 0.24 0.02 -0.03 0.00 -0.22 0.38 -0.00 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.06 -0.11 -0.24 0.06 -0.11 0.24 -0.04 -0.00 0.00 0.43 0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.13 -0.00 -0.24 -0.13 -0.00 0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.04 -0.01 -0.02 0.04 0.11 0.19 -0.42 -0.11 -0.19 -0.42 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.04 -0.02 0.00 -0.04 0.24 -0.00 0.46 -0.24 0.00 0.46 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 -0.01 -0.01 0.03 0.08 0.13 -0.29 -0.08 -0.13 -0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.05 0.01 -0.02 -0.05 -0.13 0.23 0.51 0.13 -0.23 0.51 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 0.02 -0.11 -0.00 -0.22 0.11 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.09 -0.16 0.36 0.09 0.16 0.36 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.01 -0.01 -0.03 -0.09 0.16 0.36 0.09 -0.16 0.36 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.02 -0.00 -0.03 0.19 0.00 0.36 -0.19 -0.00 0.36 -0.03 -0.05 -0.00 0.29 0.51 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.07 0.12 -0.28 0.07 0.12 0.28 0.00 -0.00 0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.00 0.00 0.54 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.13 -0.00 0.26 0.13 -0.00 -0.26 -0.01 -0.02 -0.00 0.14 0.25 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.04 0.06 -0.14 0.04 0.06 0.14 0.03 -0.05 0.00 -0.32 0.56 -0.00 0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.08 0.14 0.31 -0.08 0.14 -0.31 0.03 0.00 -0.00 -0.36 -0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.09 -0.00 -0.17 -0.09 -0.00 0.17 0.02 0.03 -0.00 -0.19 -0.33 0.00 0.01 0.01 0.03 0.01 0.01 -0.03 -0.07 -0.12 0.27 -0.07 -0.12 -0.27 0.02 -0.03 -0.00 -0.19 0.33 0.00 0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.07 0.12 0.27 -0.07 0.12 -0.27 -0.03 -0.00 -0.00 0.38 0.00 0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.03 0.14 0.00 0.27 0.14 0.00 -0.27 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 298.150 1.00000 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 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 117.07043 689.54822 818.79894 818.79894 0.0 0.23738 0.97142 0.0 0.97142 -0.23738 1.0 0.0 0.0 3 0.12561 0.10578 0.10578 2.61728 2.20413 2.20413 397468.2 478.29 478.29 551.71 706.35 706.35 788.33 788.33 792.14 792.14 866.29 956.66 1126.29 1126.29 1200.72 1245.14 1278.21 1357.64 1357.64 1366.76 1366.76 1441.30 1441.30 1553.14 1555.99 1589.44 1589.44 1660.84 1660.84 1665.09 1690.29 1726.76 1923.39 1923.39 2041.27 2106.05 2106.05 2125.83 2254.50 2254.50 4649.72 4649.72 4658.12 4659.72 4659.72 4670.00 4671.49 4671.49 4679.16 0.151388 0.157674 0.158618 0.122655 -347.697049 -347.690763 -347.689819 -347.725782 98.942 28.258 75.691 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 25.444 97.164 22.297 10.059 1 0.714 1.611 1.248 2 0.714 1.611 1.248 3 0.753 1.505 1.026 4 0.847 1.270 0.681 5 0.847 1.270 0.681 6 0.903 1.144 0.549 7 0.903 1.144 0.549 8 0.906 1.138 0.543 9 0.906 1.138 0.543 10 0.960 1.027 0.446 0.382667e-56 -56.417179 -129.905355 0.164526e+14 13.216235 30.431506 0.947354e-69 -69.023488 -158.932454 1 0.561223e+00 -0.250864 -0.577636 2 0.561223e+00 -0.250864 -0.577636 3 0.470374e+00 -0.327556 -0.754227 4 0.337457e+00 -0.471782 -1.086318 5 0.337457e+00 -0.471782 -1.086318 6 0.286989e+00 -0.542134 -1.248310 7 0.286989e+00 -0.542134 -1.248310 8 0.284882e+00 -0.545335 -1.255679 9 0.284882e+00 -0.545335 -1.255679 10 0.247463e+00 -0.606490 -1.396494 0.407311e+01 0.609926 1.404407 1 0.125165e+01 0.097482 0.224459 2 0.125165e+01 0.097482 0.224459 3 0.118648e+01 0.074260 0.170989 4 0.110322e+01 0.042663 0.098235 5 0.110322e+01 0.042663 0.098235 6 0.107651e+01 0.032018 0.073724 7 0.107651e+01 0.032018 0.073724 8 0.107546e+01 0.031596 0.072751 9 0.107546e+01 0.031596 0.072751 10 0.105789e+01 0.024439 0.056274 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.811305e+05 4.909184 11.303814 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -42.2005 -42.2005 -34.4006 0.0000 -0.0000 -0.0000 -2.6000 -2.6000 5.2000 0.0000 -0.0000 -0.0000 -16.3653 0.0004 0.0000 16.3653 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 -267.5031 -267.5031 -325.3394 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -89.1677 -105.3515 -105.3515 -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')|(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') 0 1-A' -347.848437 3.838E-10 6.006E-5 0.1513876 0.1576736 -1.9330262,-1.9330262,3.8660524,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. -0.0627432 0.0000017 0. 0.0000035 -0.2181799 0. 0. 0. 0.2064901 0.0598032 -0.0000023 0. -0.0000004 0.1282093 0. 0. 0. 0.1098827 0.2542566 -0.0000069 -0.0000149 0.0000002 -0.0741777 0.1991797 0.0000062 0.2237178 -0.0765147 0.2542566 -0.0000069 0.0000149 0.0000002 -0.0741777 -0.1991797 -0.0000062 -0.2237178 -0.0765147 0.1456698 0. -0.000005 -0.0000004 0.0540397 0.0261337 0.0000012 -0.0089981 0.084993 0.1456698 0. 0.000005 -0.0000004 0.0540397 -0.0261337 -0.0000012 0.0089981 0.084993 -0.1793201 0.0673064 0. 0.0673066 -0.101603 0. 0. 0. 0.2064901 0.1111088 -0.029621 0. -0.0296191 0.0769037 0. 0. 0. 0.1098827 0.0079343 0.1422177 0.1724939 0.1422187 0.1721445 -0.0995913 0.1937461 -0.1118575 -0.0765147 0.0079343 0.1422177 -0.1724939 0.1422187 0.1721445 0.0995913 -0.1937461 0.1118575 -0.0765147 0.076947 0.0396779 0.0226333 0.0396758 0.1227625 -0.0130653 -0.0077926 0.004499 0.084993 0.076947 0.0396779 -0.0226333 0.0396758 0.1227625 0.0130653 0.0077926 -0.004499 0.084993 -0.1793133 -0.0673034 0. -0.0673024 -0.1016007 0. 0. 0. 0.2065064 0.1111045 0.0296169 0. 0.0296188 0.0769078 0. 0. 0. 0.1098832 0.0079235 -0.1422179 -0.1724872 -0.1422138 0.1721487 -0.0995932 -0.1937583 -0.1118638 -0.0765212 0.0079235 -0.1422179 0.1724872 -0.1422138 0.1721487 0.0995932 0.1937583 0.1118638 -0.0765212 0.0769486 -0.0396764 -0.0226303 -0.0396776 0.1227636 -0.0130695 0.0077921 0.0044995 0.0849941 0.0769486 -0.0396764 0.0226303 -0.0396776 0.1227636 0.0130695 -0.0077921 -0.0044995 0.0849941 75.4361888|0.0001691|75.4359936|0.|0.|86.5843929 0.000001361 0.000030853 -0.000000000 0.000000103 -0.000028790 -0.000000000 -0.000001977 -0.000167651 0.000058237 -0.000001977 -0.000167651 -0.000058237 0.000000395 0.000006990 -0.000004449 0.000000395 0.000006990 0.000004449 0.000026038 -0.000016605 -0.000000000 -0.000024985 0.000014306 -0.000000000 -0.000144202 0.000085538 0.000058237 -0.000144202 0.000085538 -0.000058237 0.000005855 -0.000003837 -0.000004449 0.000005855 -0.000003837 0.000004449 -0.000027400 -0.000014247 -0.000000000 0.000024882 0.000014484 0.000000000 0.000146179 0.000082114 0.000058237 0.000146179 0.000082114 -0.000058237 -0.000006251 -0.000003152 -0.000004449 -0.000006251 -0.000003152 0.000004449 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:0,1.6392,0;0,2.7237,0;0,.9242,1.2047;0,.9242,-1.2047;0,1.4335,-2.1614;0,1.4335,2.1614;1.4196,-.8196,0;2.3588,-1.3618,0;.8004,-.4621,1.2047;.8004,-.4621,-1.2047;1.2415,-.7168,-2.1614;1.2415,-.7168,2.1614;-1.4196,-.8196,0;-2.3588,-1.3619,0;-.8004,-.4621,1.2047;-.8004,-.4621,-1.2047;-1.2415,-.7168,-2.1614;-1.2415,-.7168,2.1614;