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)] RPBE1PBE 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq PBE1PBE/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/PBE1PBE/B_SVP.log # opt=(maxcyc=15,gdiis) freq PBE1PBE/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=-13/1,2,3 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=-13/1,2,3 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 0.02603 0.02603 0.02628 0.02628 0.02681 0.02856 0.02856 0.02958 0.09260 0.09260 0.09649 0.09649 0.10240 0.10647 0.10647 0.12314 0.13825 0.13825 0.16000 0.16000 0.16000 0.17248 0.21178 0.21178 0.21753 0.21753 0.23494 0.23869 0.35879 0.35886 0.35886 0.36064 0.36064 0.36064 0.36064 0.36064 0.36976 0.40412 0.40412 0.44671 0.44929 0.44929 0.49736 1 2 0.00040071 0.00000014 0.00000028 0.00000026 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 2.05064 2.64133 2.64133 2.05002 3.00335 3.00335 2.05002 3.00335 3.00335 2.05064 2.64133 2.64133 2.05002 3.00335 2.05002 3.00335 2.05064 2.64133 2.64133 2.05002 2.05002 2.10718 2.10718 2.06882 2.11681 2.02926 2.02925 1.98926 1.98924 2.11681 2.02926 2.02925 1.98926 1.98924 2.10718 2.10718 2.06882 2.02925 1.98924 2.11681 2.02926 1.98926 2.02925 1.98924 2.11681 2.02926 1.98926 2.10718 2.10718 2.06882 2.02926 1.98926 2.02925 1.98924 2.11681 2.02926 1.98926 2.02925 1.98924 2.11681 0.00000 -2.55015 2.55011 -3.14158 0.59145 -0.59148 -0.00000 2.55015 -2.55011 3.14158 -0.59145 0.59148 0.00001 2.59297 -2.59299 -0.00003 0.00001 -2.59299 2.59297 -0.00003 -0.00001 -2.59297 2.59299 0.00003 -0.00001 2.59299 -2.59297 0.00003 2.55011 0.00000 -2.55015 -0.59148 -3.14158 0.59145 -2.55011 -0.00000 2.55015 0.59148 3.14158 -0.59145 0.00001 2.59297 -2.59299 -0.00003 -0.00001 -2.59297 2.59299 0.00003 -2.55015 2.55011 0.00000 0.59145 -0.59148 -3.14158 2.55015 -2.55011 -0.00000 -0.59145 0.59148 3.14158 -0.00019 0.00000 0.00000 -0.00011 -0.00034 -0.00034 -0.00011 -0.00034 -0.00034 -0.00019 0.00000 0.00000 -0.00011 -0.00034 -0.00011 -0.00034 -0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00004 0.00004 -0.00007 -0.00008 0.00003 0.00003 0.00004 0.00004 -0.00008 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 -0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00018 0.00011 0.00011 -0.00004 -0.00103 -0.00103 -0.00004 -0.00103 -0.00103 -0.00018 0.00011 0.00011 -0.00004 -0.00103 -0.00004 -0.00103 -0.00018 0.00011 0.00011 -0.00004 -0.00004 0.00068 0.00068 -0.00135 -0.00096 0.00056 0.00056 0.00024 0.00023 -0.00096 0.00056 0.00056 0.00024 0.00023 0.00068 0.00068 -0.00135 0.00056 0.00023 -0.00096 0.00056 0.00024 0.00056 0.00023 -0.00096 0.00056 0.00024 0.00068 0.00068 -0.00135 0.00056 0.00024 0.00056 0.00023 -0.00096 0.00056 0.00024 0.00056 0.00023 -0.00096 -0.00000 0.00016 -0.00021 0.00001 0.00017 -0.00020 0.00000 -0.00016 0.00021 -0.00001 -0.00017 0.00020 0.00001 -0.00059 0.00058 -0.00002 0.00001 0.00058 -0.00059 -0.00002 -0.00001 0.00059 -0.00058 0.00002 -0.00001 -0.00058 0.00059 0.00002 -0.00021 -0.00000 0.00016 -0.00020 0.00001 0.00017 0.00021 0.00000 -0.00016 0.00020 -0.00001 -0.00017 0.00001 -0.00059 0.00058 -0.00002 -0.00001 0.00059 -0.00058 0.00002 0.00016 -0.00021 -0.00000 0.00017 -0.00020 0.00001 -0.00016 0.00021 0.00000 -0.00017 0.00020 -0.00001 -0.00043 0.00017 0.00017 -0.00021 -0.00110 -0.00110 -0.00021 -0.00110 -0.00110 -0.00043 0.00017 0.00017 -0.00021 -0.00110 -0.00021 -0.00110 -0.00043 0.00017 0.00017 -0.00021 -0.00021 -0.00026 -0.00026 0.00052 -0.00006 -0.00022 -0.00021 0.00025 0.00028 -0.00006 -0.00022 -0.00021 0.00025 0.00028 -0.00026 -0.00026 0.00052 -0.00021 0.00028 -0.00006 -0.00022 0.00025 -0.00021 0.00028 -0.00006 -0.00022 0.00025 -0.00026 -0.00026 0.00052 -0.00022 0.00025 -0.00021 0.00028 -0.00006 -0.00022 0.00025 -0.00021 0.00028 -0.00006 -0.00001 -0.00004 0.00010 -0.00002 -0.00005 0.00009 0.00001 0.00004 -0.00010 0.00002 0.00005 -0.00009 -0.00002 -0.00001 0.00004 0.00005 -0.00002 0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00002 -0.00004 0.00001 -0.00005 0.00010 -0.00001 -0.00004 0.00009 -0.00002 -0.00005 -0.00010 0.00001 0.00004 -0.00009 0.00002 0.00005 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00001 -0.00004 -0.00005 -0.00004 0.00010 -0.00001 -0.00005 0.00009 -0.00002 0.00004 -0.00010 0.00001 0.00005 -0.00009 0.00002 -0.00061 0.00028 0.00028 -0.00024 -0.00213 -0.00213 -0.00024 -0.00213 -0.00213 -0.00061 0.00028 0.00028 -0.00024 -0.00213 -0.00024 -0.00213 -0.00061 0.00028 0.00028 -0.00024 -0.00024 0.00042 0.00042 -0.00083 -0.00102 0.00034 0.00035 0.00050 0.00051 -0.00102 0.00034 0.00035 0.00050 0.00051 0.00042 0.00042 -0.00083 0.00035 0.00051 -0.00102 0.00034 0.00050 0.00035 0.00051 -0.00102 0.00034 0.00050 0.00042 0.00042 -0.00083 0.00034 0.00050 0.00035 0.00051 -0.00102 0.00034 0.00050 0.00035 0.00051 -0.00102 -0.00001 0.00012 -0.00010 -0.00001 0.00012 -0.00011 0.00001 -0.00012 0.00010 0.00001 -0.00012 0.00011 -0.00001 -0.00061 0.00063 0.00003 -0.00001 0.00063 -0.00061 0.00003 0.00001 0.00061 -0.00063 -0.00003 0.00001 -0.00063 0.00061 -0.00003 -0.00010 -0.00001 0.00012 -0.00011 -0.00001 0.00012 0.00010 0.00001 -0.00012 0.00011 0.00001 -0.00012 -0.00001 -0.00061 0.00063 0.00003 0.00001 0.00061 -0.00063 -0.00003 0.00012 -0.00010 -0.00001 0.00012 -0.00011 -0.00001 -0.00012 0.00010 0.00001 -0.00012 0.00011 0.00001 2.05004 2.64161 2.64161 2.04978 3.00122 3.00122 2.04978 3.00122 3.00122 2.05004 2.64161 2.64161 2.04978 3.00122 2.04978 3.00122 2.05004 2.64161 2.64161 2.04978 2.04978 2.10760 2.10760 2.06799 2.11579 2.02960 2.02960 1.98975 1.98975 2.11579 2.02960 2.02960 1.98975 1.98975 2.10760 2.10760 2.06799 2.02960 1.98975 2.11579 2.02960 1.98975 2.02960 1.98975 2.11579 2.02960 1.98975 2.10760 2.10760 2.06799 2.02960 1.98975 2.02960 1.98975 2.11579 2.02960 1.98975 2.02960 1.98975 2.11579 -0.00001 -2.55002 2.55000 3.14159 0.59158 -0.59159 0.00001 2.55002 -2.55000 -3.14159 -0.59158 0.59159 0.00000 2.59237 -2.59236 0.00000 0.00000 -2.59236 2.59237 0.00000 -0.00000 -2.59237 2.59236 -0.00000 -0.00000 2.59236 -2.59237 -0.00000 2.55000 -0.00001 -2.55002 -0.59159 3.14159 0.59158 -2.55000 0.00001 2.55002 0.59159 -3.14159 -0.59158 0.00000 2.59237 -2.59236 0.00000 -0.00000 -2.59237 2.59236 -0.00000 -2.55002 2.55000 -0.00001 0.59158 -0.59159 3.14159 2.55002 -2.55000 0.00001 -0.59158 0.59159 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000091 0.001232 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.181680e-06 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 1.0852 1.3977 1.3977 1.0848 1.5893 1.5893 1.0848 1.5893 1.5893 1.0852 1.3977 1.3977 1.0848 1.5893 1.0848 1.5893 1.0852 1.3977 1.3977 1.0848 1.0848 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 17 120.7327 120.7327 118.5346 121.2844 116.2681 116.2677 113.976 113.9751 121.2844 116.2681 116.2677 113.976 113.9751 120.7327 120.7327 118.5346 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 120.7327 120.7327 118.5346 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 -146.1126 146.1104 180.0005 33.8878 -33.8892 -0.0002 146.1126 -146.1104 -180.0005 -33.8878 33.8892 0.0007 148.5665 -148.5673 -0.0015 0.0007 -148.5673 148.5665 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -0.0007 148.5673 -148.5665 0.0015 146.1104 0.0002 -146.1126 -33.8892 180.0005 33.8878 -146.1104 -0.0002 146.1126 33.8892 -180.0005 -33.8878 0.0007 148.5665 -148.5673 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -146.1126 146.1104 0.0002 33.8878 -33.8892 180.0005 146.1126 -146.1104 -0.0002 -33.8878 33.8892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.45683 -10.45683 -10.45658 -10.45658 -10.45657 -10.45657 -10.43537 -10.43537 -10.43535 -1.14657 -1.04972 -0.98086 -0.98086 -0.86388 -0.83238 -0.83238 -0.75832 -0.69787 -0.69787 -0.69150 -0.66127 -0.65443 -0.65443 -0.57506 -0.56829 -0.56829 -0.56048 -0.56048 -0.49967 -0.49967 -0.40212 -0.22535 -0.22535 -0.09384 -0.08097 -0.03457 -0.01752 -0.01752 -0.00755 -0.00755 0.00883 0.04806 0.04806 0.07096 0.07770 0.07770 0.07984 0.07984 0.09645 0.09890 0.23515 0.23515 0.26932 0.26932 0.28589 0.34011 0.35757 0.37205 0.37205 0.39209 0.39209 0.41917 0.41917 0.48322 0.48322 0.48838 0.49444 0.49735 0.49735 0.49982 0.54788 0.63726 0.64288 0.64288 0.67774 0.69145 0.69145 0.70863 0.70863 0.70998 0.71374 0.71374 0.71844 0.74885 0.74885 0.79514 0.83760 0.83760 0.84621 0.95500 0.95500 1.12694 1.17368 1.17368 1.18857 1.18857 1.21401 1.36234 1.36242 1.36242 1.36807 1.39432 1.39432 1.39968 1.55781 1.58338 1.58338 1.64821 1.64821 1.65292 1.65292 1.70384 1.77318 1.88325 1.88325 1.91462 1.91462 1.92144 1.92588 1.92588 1.97285 2.06569 2.06569 2.10858 2.10858 2.22947 2.23148 2.27797 2.29467 2.29467 2.38249 2.38249 2.38961 2.38961 2.43879 2.50486 2.51442 2.51442 2.54535 2.67735 2.74216 2.74216 2.96224 2.96224 3.98408 4.07311 4.08553 4.08553 4.21428 4.30802 4.30802 4.46564 4.46564 1-A'. -0.0000 -0.0000 0.0000 0.0000 -41.9746 -41.9746 -33.7498 -0.0000 0.0000 0.0000 -2.7416 -2.7416 5.4832 -0.0000 0.0000 0.0000 -16.9891 0.0000 -0.0000 16.9891 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -261.1775 -261.1775 -314.0575 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -87.0592 -102.5020 -102.5020 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:0,1.6319,0;0,2.717,0;0,.9176,1.2014;0,.9176,-1.2014;0,1.4266,-2.1594;0,1.4266,2.1594;1.4132,-.8159,0;2.353,-1.3585,0;.7946,-.4588,1.2014;.7946,-.4588,-1.2014;1.2355,-.7133,-2.1594;1.2355,-.7133,2.1594;-1.4132,-.8159,0;-2.353,-1.3585,0;-.7947,-.4588,1.2014;-.7947,-.4588,-1.2014;-1.2355,-.7133,-2.1594;-1.2355,-.7133,2.1594; 0.000000 1.085154 0.000000 1.397732 2.163663 0.000000 1.397732 2.163663 2.402870 0.000000 2.169166 2.515623 3.399192 1.084825 0.000000 2.169166 2.515623 1.084825 3.399192 4.318861 0.000000 2.826488 3.805146 2.538857 2.538857 3.418972 3.418972 0.000000 3.805136 4.706030 3.487221 3.487221 4.237529 4.237529 1.085154 0.000000 2.538862 3.487234 1.589305 2.880916 3.934666 2.259190 1.397732 2.163663 0.000000 2.538862 3.487234 2.880916 1.589305 2.259190 3.934666 1.397732 2.163663 2.402870 0.000000 3.418966 4.237529 3.934660 2.259179 2.470935 4.975749 2.169166 2.515623 3.399192 1.084825 0.000000 3.418966 4.237529 2.259179 3.934660 4.975749 2.470935 2.169166 2.515623 1.084825 3.399192 4.318861 0.000000 2.826488 3.805136 2.538862 2.538862 3.418966 3.418966 2.826488 3.805146 2.538857 2.538857 3.418972 3.418972 0.000000 3.805146 4.706030 3.487234 3.487234 4.237529 4.237529 3.805136 4.706030 3.487221 3.487221 4.237529 4.237529 1.085154 0.000000 2.538857 3.487221 1.589305 2.880916 3.934660 2.259179 2.538862 3.487234 1.589305 2.880916 3.934666 2.259190 1.397732 2.163663 0.000000 2.538857 3.487221 2.880916 1.589305 2.259179 3.934660 2.538862 3.487234 2.880916 1.589305 2.259190 3.934666 1.397732 2.163663 2.402870 0.000000 3.418972 4.237529 3.934666 2.259190 2.470935 4.975749 3.418966 4.237529 3.934660 2.259179 2.470935 4.975749 2.169166 2.515623 3.399192 1.084825 0.000000 3.418972 4.237529 2.259190 3.934666 4.975749 2.470935 3.418966 4.237529 2.259179 3.934660 4.975749 2.470935 2.169166 2.515623 1.084825 3.399192 4.318861 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:.8159,1.4132,0;1.3585,2.353,0;.4588,.7947,1.2014;.4588,.7947,-1.2014;.7133,1.2355,-2.1594;.7133,1.2355,2.1594;.8159,-1.4132,0;1.3585,-2.353,0;.4588,-.7947,1.2014;.4588,-.7947,-1.2014;.7133,-1.2355,-2.1594;.7133,-1.2355,2.1594;-1.6319,0,0;-2.717,0,0;-.9176,0,1.2014;-.9176,0,-1.2014;-1.4266,0,-2.1594;-1.4266,0,2.1594; 2.6443514 2.2196501 2.2196501 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (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')|(A")|(E")|(E")|(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")|(E')|(E')|(A')|(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 -0.000002874 0.005398050 -0.000000000 -0.000000288 0.003072134 0.000000000 -0.000005564 -0.007623462 0.002579156 -0.000005564 -0.007623462 -0.002579156 -0.000000829 0.001699386 -0.003303839 -0.000000829 0.001699386 0.003303839 0.004676285 -0.002696536 -0.000000000 0.002660690 -0.001535818 0.000000000 -0.006599330 0.003816550 0.002579156 -0.006599330 0.003816550 -0.002579156 0.001472126 -0.000848975 -0.003303839 0.001472126 -0.000848975 0.003303839 -0.004673411 -0.002701514 -0.000000000 -0.002660402 -0.001536316 0.000000000 0.006604894 0.003806912 0.002579156 0.006604894 0.003806912 -0.002579156 -0.001471297 -0.000850411 -0.003303839 -0.001471297 -0.000850411 0.003303839 0.007623462 0.003297491 6 -347.618167987 PT345.500S Fri Mar 1 12:57:46 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 0.059167 0.267766 -0.272206 -0.272206 0.275406 0.275406 0.059167 0.267766 -0.272206 -0.272206 0.275406 0.275406 0.059167 0.267766 -0.272206 -0.272206 0.275406 0.275406 1.00000 -10.45765 -10.45765 -10.45740 -10.45740 -10.45739 -10.45739 -10.43758 -10.43758 -10.43756 -1.14490 -1.05045 -0.97770 -0.97770 -0.86366 -0.82977 -0.82977 -0.75616 -0.69719 -0.69719 -0.69015 -0.66030 -0.65174 -0.65174 -0.57622 -0.56573 -0.56573 -0.55919 -0.55919 -0.49975 -0.49975 -0.40016 -0.22710 -0.22710 -0.09533 -0.07901 -0.03674 -0.01800 -0.01800 -0.00701 -0.00701 0.00618 0.04662 0.04662 0.06988 0.07714 0.07714 0.07947 0.07947 0.09347 0.09503 0.23303 0.23303 0.26511 0.26511 0.28716 0.34170 0.35689 0.37279 0.37279 0.39202 0.39202 0.42040 0.42040 0.47896 0.47896 0.48939 0.49007 0.49626 0.49626 0.49876 0.54831 0.63689 0.64112 0.64112 0.67369 0.68859 0.68859 0.70594 0.70761 0.70761 0.70970 0.70970 0.71502 0.74694 0.74694 0.79211 0.83649 0.83649 0.84397 0.95270 0.95270 1.12265 1.17168 1.17168 1.18897 1.18897 1.20884 1.35649 1.35928 1.35928 1.36944 1.39687 1.39687 1.39831 1.55259 1.58418 1.58418 1.64629 1.64629 1.64798 1.64798 1.69465 1.76141 1.87821 1.87821 1.91093 1.91093 1.91765 1.92421 1.92421 1.96708 2.05607 2.05607 2.09697 2.09697 2.22656 2.22933 2.27118 2.29252 2.29252 2.37590 2.37590 2.38292 2.38292 2.42408 2.50868 2.51007 2.51007 2.53692 2.67310 2.73480 2.73480 2.94768 2.94768 3.97260 4.07097 4.08062 4.08062 4.21204 4.30852 4.30852 4.46365 4.46365 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 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0000 0.0000 -41.9742 -41.9742 -33.6997 -0.0000 -0.0000 0.0000 -2.7582 -2.7582 5.5164 -0.0000 -0.0000 0.0000 -17.2161 0.0006 -0.0000 17.2161 -0.0006 -0.0000 0.0000 0.0000 0.0000 -0.0000 -261.7270 -261.7270 -315.9448 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -87.2423 -103.2593 -103.2593 -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")|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(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')|(A')|(E')|(E')|(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' -347.618168 6.155E-9 2.697E-4 -2.0506528,-2.0506528,4.1013056,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. 0.000000488 0.000396416 -0.000000000 0.000000288 -0.000191002 -0.000000000 -0.000002189 -0.000727639 0.000084804 -0.000002189 -0.000727639 -0.000084804 0.000000850 0.000033467 0.000141023 0.000000850 0.000033467 -0.000141023 0.000343062 -0.000198630 0.000000000 -0.000165557 0.000095252 -0.000000000 -0.000629060 0.000365716 0.000084804 -0.000629060 0.000365716 -0.000084804 0.000028559 -0.000017470 0.000141023 0.000028559 -0.000017470 -0.000141023 -0.000343550 -0.000197786 -0.000000000 0.000165269 0.000095750 0.000000000 0.000631249 0.000361924 0.000084804 0.000631249 0.000361924 -0.000084804 -0.000029409 -0.000015997 0.000141023 -0.000029409 -0.000015997 -0.000141023 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:0,1.6319,0;0,2.717,0;0,.9176,1.2014;0,.9176,-1.2014;0,1.4266,-2.1594;0,1.4266,2.1594;1.4132,-.8159,0;2.353,-1.3585,0;.7946,-.4588,1.2014;.7946,-.4588,-1.2014;1.2355,-.7133,-2.1594;1.2355,-.7133,2.1594;-1.4132,-.8159,0;-2.353,-1.3585,0;-.7947,-.4588,1.2014;-.7947,-.4588,-1.2014;-1.2355,-.7133,-2.1594;-1.2355,-.7133,2.1594; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RPBE1PBE 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/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:0,1.6319,0;0,2.717,0;0,.9176,1.2014;0,.9176,-1.2014;0,1.4266,-2.1594;0,1.4266,2.1594;1.4132,-.8159,0;2.353,-1.3585,0;.7946,-.4588,1.2014;.7946,-.4588,-1.2014;1.2355,-.7133,-2.1594;1.2355,-.7133,2.1594;-1.4132,-.8159,0;-2.353,-1.3585,0;-.7947,-.4588,1.2014;-.7947,-.4588,-1.2014;-1.2355,-.7133,-2.1594;-1.2355,-.7133,2.1594; 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 1.0852 1.3977 1.3977 1.0848 1.5893 1.5893 1.0848 1.5893 1.5893 1.0852 1.3977 1.3977 1.0848 1.5893 1.0848 1.5893 1.0852 1.3977 1.3977 1.0848 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 120.7327 120.7327 118.5346 121.2844 116.2681 116.2677 113.976 113.9751 121.2844 116.2681 116.2677 113.976 113.9751 120.7327 120.7327 118.5346 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 120.7327 120.7327 118.5346 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -146.1126 146.1104 -179.9995 33.8878 -33.8892 -0.0002 146.1126 -146.1104 179.9995 -33.8878 33.8892 0.0007 148.5665 -148.5673 -0.0015 0.0007 -148.5673 148.5665 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -0.0007 148.5673 -148.5665 0.0015 146.1104 0.0002 -146.1126 -33.8892 -179.9995 33.8878 -146.1104 -0.0002 146.1126 33.8892 179.9995 -33.8878 0.0007 148.5665 -148.5673 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -146.1126 146.1104 0.0002 33.8878 -33.8892 -179.9995 146.1126 -146.1104 -0.0002 -33.8878 33.8892 179.9995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00912 0.00912 0.00922 0.01134 0.01134 0.01649 0.01826 0.01826 0.01916 0.02133 0.02357 0.02686 0.02686 0.03949 0.03949 0.05688 0.05688 0.06239 0.06239 0.06420 0.07540 0.10149 0.10149 0.10832 0.10832 0.11158 0.14677 0.14677 0.14759 0.14975 0.19891 0.19891 0.23537 0.33318 0.36827 0.36827 0.37220 0.37220 0.37309 0.37309 0.37351 0.37407 0.37439 0.38593 0.38593 0.41232 0.41232 0.49283 Angle between quadratic step and forces= 28.03 degrees. 1 2 0.00043568 0.00000023 0.00000020 0.00000007 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 2.05064 2.64133 2.64133 2.05002 3.00335 3.00335 2.05002 3.00335 3.00335 2.05064 2.64133 2.64133 2.05002 3.00335 2.05002 3.00335 2.05064 2.64133 2.64133 2.05002 2.05002 2.10718 2.10718 2.06882 2.11681 2.02926 2.02925 1.98926 1.98924 2.11681 2.02926 2.02925 1.98926 1.98924 2.10718 2.10718 2.06882 2.02925 1.98924 2.11681 2.02926 1.98926 2.02925 1.98924 2.11681 2.02926 1.98926 2.10718 2.10718 2.06882 2.02926 1.98926 2.02925 1.98924 2.11681 2.02926 1.98926 2.02925 1.98924 2.11681 0.00000 -2.55015 2.55011 -3.14158 0.59145 -0.59148 -0.00000 2.55015 -2.55011 3.14158 -0.59145 0.59148 0.00001 2.59297 -2.59299 -0.00003 0.00001 -2.59299 2.59297 -0.00003 -0.00001 -2.59297 2.59299 0.00003 -0.00001 2.59299 -2.59297 0.00003 2.55011 0.00000 -2.55015 -0.59148 -3.14158 0.59145 -2.55011 -0.00000 2.55015 0.59148 3.14158 -0.59145 0.00001 2.59297 -2.59299 -0.00003 -0.00001 -2.59297 2.59299 0.00003 -2.55015 2.55011 0.00000 0.59145 -0.59148 -3.14158 2.55015 -2.55011 -0.00000 -0.59145 0.59148 3.14158 -0.00019 0.00000 0.00000 -0.00011 -0.00034 -0.00034 -0.00011 -0.00034 -0.00034 -0.00019 0.00000 0.00000 -0.00011 -0.00034 -0.00011 -0.00034 -0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00004 0.00004 -0.00007 -0.00008 0.00003 0.00003 0.00004 0.00004 -0.00008 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00004 0.00004 -0.00007 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 -0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00027 0.00027 -0.00025 -0.00213 -0.00213 -0.00025 -0.00213 -0.00213 -0.00056 0.00027 0.00027 -0.00025 -0.00213 -0.00025 -0.00213 -0.00056 0.00027 0.00027 -0.00025 -0.00025 0.00037 0.00037 -0.00073 -0.00125 0.00030 0.00031 0.00073 0.00075 -0.00125 0.00030 0.00031 0.00073 0.00075 0.00037 0.00037 -0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00037 0.00037 -0.00073 0.00030 0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00031 0.00075 -0.00125 -0.00000 0.00012 -0.00008 -0.00001 0.00011 -0.00009 0.00000 -0.00012 0.00008 0.00001 -0.00011 0.00009 -0.00001 -0.00075 0.00076 0.00003 -0.00001 0.00076 -0.00075 0.00003 0.00001 0.00075 -0.00076 -0.00003 0.00001 -0.00076 0.00075 -0.00003 -0.00008 -0.00000 0.00012 -0.00009 -0.00001 0.00011 0.00008 0.00000 -0.00012 0.00009 0.00001 -0.00011 -0.00001 -0.00075 0.00076 0.00003 0.00001 0.00075 -0.00076 -0.00003 0.00012 -0.00008 -0.00000 0.00011 -0.00009 -0.00001 -0.00012 0.00008 0.00000 -0.00011 0.00009 0.00001 -0.00056 0.00027 0.00027 -0.00025 -0.00213 -0.00213 -0.00025 -0.00213 -0.00213 -0.00056 0.00027 0.00027 -0.00025 -0.00213 -0.00025 -0.00213 -0.00056 0.00027 0.00027 -0.00025 -0.00025 0.00037 0.00037 -0.00073 -0.00125 0.00030 0.00031 0.00073 0.00075 -0.00125 0.00030 0.00031 0.00073 0.00075 0.00037 0.00037 -0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00037 0.00037 -0.00073 0.00030 0.00073 0.00031 0.00075 -0.00125 0.00030 0.00073 0.00031 0.00075 -0.00125 -0.00000 0.00012 -0.00008 -0.00001 0.00011 -0.00009 0.00000 -0.00012 0.00008 0.00001 -0.00011 0.00009 -0.00001 -0.00075 0.00076 0.00003 -0.00001 0.00076 -0.00075 0.00003 0.00001 0.00075 -0.00076 -0.00003 0.00001 -0.00076 0.00075 -0.00003 -0.00008 -0.00000 0.00012 -0.00009 -0.00001 0.00011 0.00008 0.00000 -0.00012 0.00009 0.00001 -0.00011 -0.00001 -0.00075 0.00076 0.00003 0.00001 0.00075 -0.00076 -0.00003 0.00012 -0.00008 -0.00000 0.00011 -0.00009 -0.00001 -0.00012 0.00008 0.00000 -0.00011 0.00009 0.00001 2.05008 2.64160 2.64160 2.04977 3.00123 3.00123 2.04977 3.00123 3.00123 2.05008 2.64160 2.64160 2.04977 3.00123 2.04977 3.00123 2.05008 2.64160 2.64160 2.04977 2.04977 2.10755 2.10755 2.06808 2.11556 2.02956 2.02956 1.98999 1.98999 2.11556 2.02956 2.02956 1.98999 1.98999 2.10755 2.10755 2.06808 2.02956 1.98999 2.11556 2.02956 1.98999 2.02956 1.98999 2.11556 2.02956 1.98999 2.10755 2.10755 2.06808 2.02956 1.98999 2.02956 1.98999 2.11556 2.02956 1.98999 2.02956 1.98999 2.11556 -0.00000 -2.55003 2.55003 3.14159 0.59157 -0.59157 0.00000 2.55003 -2.55003 -3.14159 -0.59157 0.59157 0.00000 2.59222 -2.59222 0.00000 0.00000 -2.59222 2.59222 0.00000 -0.00000 -2.59222 2.59222 -0.00000 -0.00000 2.59222 -2.59222 -0.00000 2.55003 -0.00000 -2.55003 -0.59157 3.14159 0.59157 -2.55003 0.00000 2.55003 0.59157 -3.14159 -0.59157 0.00000 2.59222 -2.59222 0.00000 -0.00000 -2.59222 2.59222 -0.00000 -2.55003 2.55003 -0.00000 0.59157 -0.59157 3.14159 2.55003 -2.55003 0.00000 -0.59157 0.59157 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000091 0.001336 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.283706e-06 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 1.0852 1.3977 1.3977 1.0848 1.5893 1.5893 1.0848 1.5893 1.5893 1.0852 1.3977 1.3977 1.0848 1.5893 1.0848 1.5893 1.0852 1.3977 1.3977 1.0848 1.0848 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 17 120.7327 120.7327 118.5346 121.2844 116.2681 116.2677 113.976 113.9751 121.2844 116.2681 116.2677 113.976 113.9751 120.7327 120.7327 118.5346 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 120.7327 120.7327 118.5346 116.2681 113.976 116.2677 113.9751 121.2844 116.2681 113.976 116.2677 113.9751 121.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 -146.1126 146.1104 180.0005 33.8878 -33.8892 -0.0002 146.1126 -146.1104 -180.0005 -33.8878 33.8892 0.0007 148.5665 -148.5673 -0.0015 0.0007 -148.5673 148.5665 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -0.0007 148.5673 -148.5665 0.0015 146.1104 0.0002 -146.1126 -33.8892 180.0005 33.8878 -146.1104 -0.0002 146.1126 33.8892 -180.0005 -33.8878 0.0007 148.5665 -148.5673 -0.0015 -0.0007 -148.5665 148.5673 0.0015 -146.1126 146.1104 0.0002 33.8878 -33.8892 180.0005 146.1126 -146.1104 -0.0002 -33.8878 33.8892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 435.9619562574 18 18 4 4.00e+00 60 F 0.000000 1.085154 0.000000 1.397732 2.163663 0.000000 1.397732 2.163663 2.402870 0.000000 2.169166 2.515623 3.399192 1.084825 0.000000 2.169166 2.515623 1.084825 3.399192 4.318861 0.000000 2.826488 3.805146 2.538857 2.538857 3.418972 3.418972 0.000000 3.805136 4.706030 3.487221 3.487221 4.237529 4.237529 1.085154 0.000000 2.538862 3.487234 1.589305 2.880916 3.934666 2.259190 1.397732 2.163663 0.000000 2.538862 3.487234 2.880916 1.589305 2.259190 3.934666 1.397732 2.163663 2.402870 0.000000 3.418966 4.237529 3.934660 2.259179 2.470935 4.975749 2.169166 2.515623 3.399192 1.084825 0.000000 3.418966 4.237529 2.259179 3.934660 4.975749 2.470935 2.169166 2.515623 1.084825 3.399192 4.318861 0.000000 2.826488 3.805136 2.538862 2.538862 3.418966 3.418966 2.826488 3.805146 2.538857 2.538857 3.418972 3.418972 0.000000 3.805146 4.706030 3.487234 3.487234 4.237529 4.237529 3.805136 4.706030 3.487221 3.487221 4.237529 4.237529 1.085154 0.000000 2.538857 3.487221 1.589305 2.880916 3.934660 2.259179 2.538862 3.487234 1.589305 2.880916 3.934666 2.259190 1.397732 2.163663 0.000000 2.538857 3.487221 2.880916 1.589305 2.259179 3.934660 2.538862 3.487234 2.880916 1.589305 2.259190 3.934666 1.397732 2.163663 2.402870 0.000000 3.418972 4.237529 3.934666 2.259190 2.470935 4.975749 3.418966 4.237529 3.934660 2.259179 2.470935 4.975749 2.169166 2.515623 3.399192 1.084825 0.000000 3.418972 4.237529 2.259190 3.934666 4.975749 2.470935 3.418966 4.237529 2.259179 3.934660 4.975749 2.470935 2.169166 2.515623 1.084825 3.399192 4.318861 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:.8159,1.4132,0;1.3585,2.353,0;.4588,.7947,1.2014;.4588,.7947,-1.2014;.7133,1.2355,-2.1594;.7133,1.2355,2.1594;.8159,-1.4132,0;1.3585,-2.353,0;.4588,-.7947,1.2014;.4588,-.7947,-1.2014;.7133,-1.2355,-2.1594;.7133,-1.2355,2.1594;-1.6319,0,0;-2.717,0,0;-.9176,0,1.2014;-.9176,0,-1.2014;-1.4266,0,-2.1594;-1.4266,0,2.1594; 2.6443514 2.2196501 2.2196501 (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')|(A')|(E')|(E')|(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 -347.618167987 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= 1.04D+02 6.52D+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= 3.36D+01 1.48D+00. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.62D+00 3.00D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 4.93D-02 4.38D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.15D-03 7.00D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 8.97D-06 6.19D-04. 15 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.16D-08 4.07D-05. 10 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 5.65D-10 4.90D-06. 4 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.02D-12 2.08D-07. 1 vectors produced by pass 9 Test12= 2.52D-14 6.67D-09 XBig12= 6.91D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 120 with 15 vectors. Isotropic polarizability for W= 0.000000 78.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT437.500S Fri Mar 1 12:57:56 2024 -10.45765 -10.45765 -10.45740 -10.45740 -10.45739 -10.45739 -10.43758 -10.43758 -10.43756 -1.14490 -1.05045 -0.97770 -0.97770 -0.86366 -0.82977 -0.82977 -0.75616 -0.69719 -0.69719 -0.69015 -0.66030 -0.65174 -0.65174 -0.57622 -0.56573 -0.56573 -0.55919 -0.55919 -0.49975 -0.49975 -0.40016 -0.22710 -0.22710 -0.09533 -0.07901 -0.03674 -0.01800 -0.01800 -0.00701 -0.00701 0.00618 0.04662 0.04662 0.06988 0.07714 0.07714 0.07947 0.07947 0.09347 0.09503 0.23303 0.23303 0.26511 0.26511 0.28716 0.34170 0.35689 0.37279 0.37279 0.39202 0.39202 0.42040 0.42040 0.47896 0.47896 0.48939 0.49007 0.49626 0.49626 0.49876 0.54831 0.63689 0.64112 0.64112 0.67369 0.68859 0.68859 0.70594 0.70761 0.70761 0.70970 0.70970 0.71502 0.74694 0.74694 0.79211 0.83649 0.83649 0.84397 0.95270 0.95270 1.12265 1.17168 1.17168 1.18897 1.18897 1.20884 1.35649 1.35928 1.35928 1.36944 1.39687 1.39687 1.39831 1.55259 1.58418 1.58418 1.64629 1.64629 1.64798 1.64798 1.69465 1.76141 1.87821 1.87821 1.91093 1.91093 1.91765 1.92421 1.92421 1.96708 2.05607 2.05607 2.09697 2.09697 2.22656 2.22933 2.27118 2.29252 2.29252 2.37590 2.37590 2.38292 2.38292 2.42408 2.50868 2.51007 2.51007 2.53692 2.67310 2.73480 2.73480 2.94768 2.94768 3.97260 4.07097 4.08062 4.08062 4.21204 4.30852 4.30852 4.46365 4.46365 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 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 0.054975 0.268140 -0.270540 -0.270540 0.275649 0.275649 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 0.323115 0.005109 0.005109 0.323115 0.005109 0.005109 0.323115 0.005109 0.005109 1.00000 75.053 0.000 75.053 0.000 0.000 85.869 134.871 -0.000 134.871 0.000 0.000 145.740 -0.0028 -0.0027 -0.0024 4.6207 4.6207 9.6442 380.5334 408.1208 408.1208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A"|E"|E"|E'|E'|E"|E"|E'|E'|A'|A'|E'|E'|A'|A"|A'|E"|E"|E'|E'|E'|E'|A"|A'|E'|E'|E"|E"|A"|A'|A"|E"|E"|A'|E'|E'|A"|E"|E"|E'|E'|A'|E"|E"|A"|E'|E'|A' 380.5334 408.1206 408.1206 496.3607 496.3607 553.0924 553.0924 584.3229 584.3229 600.9001 665.5865 790.7819 790.7819 837.6852 895.4967 909.2110 949.2721 949.2721 951.5744 951.5744 1012.0640 1012.0640 1082.1219 1084.5708 1111.8207 1111.8207 1155.3014 1155.3014 1176.6634 1188.6060 1210.7461 1334.4929 1334.4929 1440.1260 1471.5845 1471.5845 1487.3976 1589.9438 1589.9438 3248.4294 3248.4294 3254.9847 3254.9993 3254.9993 3262.2913 3265.0022 3265.0022 3269.9495 3.4703 8.4885 8.4885 2.0309 2.0309 6.7859 6.7859 6.4454 6.4454 1.9317 6.3157 1.7120 1.7120 1.7293 2.8526 5.5348 1.0780 1.0780 2.8884 2.8884 1.5025 1.5025 1.2700 1.2389 1.5206 1.5206 1.0853 1.0853 1.4474 1.4725 1.4248 1.2231 1.2231 2.6255 2.0233 2.0233 2.4131 5.2321 5.2321 1.0894 1.0894 1.0886 1.0937 1.0937 1.0926 1.0979 1.0979 1.1000 0.2961 0.8330 0.8330 0.2948 0.2948 1.2231 1.2231 1.2966 1.2966 0.4110 1.6485 0.6308 0.6308 0.7149 1.3478 2.6958 0.5724 0.5724 1.5410 1.5410 0.9067 0.9067 0.8762 0.8586 1.1075 1.1075 0.8534 0.8534 1.1807 1.2257 1.2305 1.2834 1.2834 3.2082 2.5816 2.5816 3.1455 7.7927 7.7927 6.7733 6.7733 6.7956 6.8272 6.8272 6.8513 6.8955 6.8955 6.9298 0.0000 0.0000 0.0000 0.0087 0.0086 0.0000 0.0000 7.4641 7.4638 0.0000 0.0000 38.2301 38.2312 0.0000 0.6046 0.0000 0.0000 0.0000 9.1169 9.1169 20.8971 20.8972 0.0000 0.0000 10.0317 10.0317 0.0000 0.0000 39.6524 0.0000 40.0208 0.0000 0.0000 0.0000 24.6121 24.6123 7.4260 0.0000 0.0000 4.3271 4.3270 0.0000 0.0000 0.0000 28.6771 30.9495 30.9502 0.0000 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 0.00 -0.00 -0.04 0.00 -0.00 -0.10 0.37 -0.13 -0.04 -0.37 0.13 -0.04 -0.11 -0.03 -0.04 0.11 0.03 -0.04 0.00 0.00 0.11 0.00 0.00 0.27 -0.04 0.20 0.11 0.04 -0.20 0.11 0.09 -0.19 0.12 -0.09 0.19 0.12 -0.00 0.00 -0.07 -0.00 0.00 -0.17 -0.12 -0.32 -0.07 0.12 0.32 -0.07 0.14 0.07 -0.08 -0.14 -0.07 -0.08 -0.00 0.00 0.10 -0.00 0.00 0.25 0.04 -0.23 0.10 -0.04 0.23 0.10 0.07 0.19 0.12 -0.07 -0.19 0.12 0.00 -0.00 -0.02 -0.00 -0.00 -0.04 0.37 0.18 -0.02 -0.37 -0.18 -0.02 -0.09 -0.02 -0.02 0.09 0.02 -0.02 -0.00 0.00 -0.09 -0.00 0.00 -0.21 -0.15 0.26 -0.09 0.15 -0.26 -0.09 0.17 -0.06 -0.10 -0.17 0.06 -0.10 -0.10 0.01 -0.00 -0.29 0.12 -0.00 0.01 -0.04 0.00 0.01 -0.04 -0.00 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.13 0.03 -0.00 0.41 0.19 0.00 -0.03 -0.04 -0.00 -0.03 -0.04 0.00 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.00 0.21 0.00 -0.00 0.77 0.00 -0.00 -0.08 -0.00 -0.00 -0.08 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.16 -0.11 0.00 0.60 -0.37 0.00 -0.07 0.03 0.00 -0.07 0.03 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.14 0.11 -0.00 0.53 0.34 -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 -0.05 -0.02 -0.00 -0.05 -0.08 0.00 -0.03 0.01 -0.00 -0.03 0.01 0.00 -0.05 0.00 0.01 -0.05 0.00 -0.01 -0.00 0.00 0.20 -0.00 0.00 -0.19 0.14 0.25 0.27 -0.14 -0.25 0.27 -0.07 -0.13 0.34 0.07 0.13 0.34 0.00 -0.00 -0.10 -0.00 -0.00 0.09 -0.04 0.14 -0.13 0.04 -0.14 -0.13 0.05 -0.06 -0.17 -0.05 0.06 -0.17 0.00 0.00 -0.10 0.00 -0.00 0.10 0.15 0.04 -0.13 -0.15 -0.04 -0.13 -0.08 0.01 -0.17 0.08 -0.01 -0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 -0.04 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.17 0.00 0.00 -0.16 0.14 -0.21 0.23 -0.14 0.21 0.23 -0.06 0.12 0.30 0.06 -0.12 0.30 -0.00 0.00 -0.17 -0.00 0.00 0.16 0.25 -0.02 -0.23 -0.25 0.02 -0.23 -0.13 -0.01 -0.30 0.13 0.01 -0.30 -0.23 -0.10 -0.00 0.19 -0.35 0.00 -0.22 -0.04 0.04 -0.22 -0.04 -0.04 0.01 -0.02 0.03 0.01 -0.02 -0.03 0.19 -0.19 0.00 -0.00 -0.30 -0.00 0.16 -0.12 -0.05 0.16 -0.12 0.05 -0.00 -0.02 -0.04 -0.00 -0.02 0.04 0.06 0.22 0.00 0.06 -0.49 -0.00 0.04 0.24 0.01 0.04 0.24 -0.01 0.00 -0.03 0.01 0.00 -0.03 -0.01 -0.06 0.24 0.00 0.42 -0.03 -0.00 -0.10 0.21 -0.04 -0.10 0.21 0.04 0.03 -0.00 -0.03 0.03 -0.00 0.03 -0.15 -0.18 0.00 0.46 0.17 -0.00 -0.18 -0.17 -0.02 -0.18 -0.17 0.02 0.03 0.01 -0.01 0.03 0.01 0.01 0.26 -0.05 -0.00 0.27 0.11 0.00 0.19 -0.05 0.05 0.19 -0.05 -0.05 0.01 0.01 0.04 0.01 0.01 -0.04 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 0.07 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 -0.27 -0.00 -0.02 -0.03 0.18 -0.02 -0.03 -0.18 0.09 0.16 -0.06 0.09 0.16 0.06 -0.16 0.27 -0.00 -0.16 0.27 -0.00 -0.02 0.03 0.18 -0.02 0.03 -0.18 0.09 -0.16 -0.06 0.09 -0.16 0.06 0.31 0.00 -0.00 0.32 0.00 -0.00 0.04 -0.00 0.18 0.04 -0.00 -0.18 -0.18 -0.00 -0.06 -0.18 -0.00 0.06 0.05 -0.02 0.00 -0.20 0.12 -0.00 -0.06 -0.03 -0.07 -0.06 -0.03 0.07 -0.21 0.04 0.06 -0.21 0.04 -0.06 -0.06 -0.03 -0.00 0.22 0.13 0.00 0.06 -0.03 0.06 0.06 -0.03 -0.06 0.23 0.05 -0.06 0.23 0.05 0.06 0.00 -0.12 -0.00 0.00 0.49 0.00 -0.00 0.07 0.00 -0.00 0.07 -0.00 -0.00 0.42 -0.00 -0.00 0.42 0.00 -0.09 0.05 -0.00 0.38 -0.22 -0.00 0.04 -0.06 -0.04 0.04 -0.06 0.04 0.30 -0.22 0.03 0.30 -0.22 -0.03 -0.08 -0.05 0.00 0.37 0.21 -0.00 0.03 0.06 -0.04 0.03 0.06 0.04 0.29 0.22 0.04 0.29 0.22 -0.04 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.06 -0.00 0.08 -0.06 -0.00 -0.08 -0.08 -0.01 -0.07 -0.08 -0.01 0.07 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 -0.47 -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 0.06 -0.00 0.00 0.42 -0.08 -0.14 -0.04 0.08 0.14 -0.04 0.11 0.20 -0.01 -0.11 -0.20 -0.01 -0.00 -0.00 0.06 0.00 0.00 0.42 -0.08 0.14 -0.04 0.08 -0.14 -0.04 0.11 -0.20 -0.01 -0.11 0.20 -0.01 -0.00 0.00 0.06 -0.00 -0.00 0.42 0.16 -0.00 -0.04 -0.16 0.00 -0.04 -0.23 -0.00 -0.01 0.23 0.00 -0.01 -0.08 -0.13 0.00 -0.09 -0.15 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 -0.08 0.13 0.00 -0.09 0.15 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 0.15 0.00 0.00 0.17 0.00 0.00 0.17 -0.00 -0.16 0.17 -0.00 0.16 0.25 -0.00 0.14 0.25 -0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.11 0.01 0.00 0.00 -0.01 -0.00 0.00 0.08 -0.11 -0.02 -0.08 0.11 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.03 0.02 0.01 -0.00 -0.02 -0.01 -0.00 0.48 0.25 0.01 -0.48 -0.25 0.01 0.00 0.00 0.04 0.00 -0.00 0.07 0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.04 0.42 0.02 0.04 -0.42 0.02 0.00 -0.00 0.01 -0.00 0.00 0.02 0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.49 -0.27 0.01 -0.49 0.27 0.01 0.00 -0.00 -0.05 -0.00 -0.00 -0.11 0.01 -0.00 0.00 -0.01 0.00 0.00 0.12 0.14 -0.02 -0.12 -0.14 -0.02 0.00 -0.00 0.04 0.00 0.00 0.08 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.04 -0.38 0.02 0.04 0.38 0.02 0.06 0.17 0.00 0.20 0.10 0.00 -0.04 -0.08 -0.13 -0.04 -0.08 0.13 -0.13 -0.15 0.08 -0.13 -0.15 -0.08 0.03 0.16 -0.00 -0.45 -0.11 -0.00 -0.00 -0.07 0.09 -0.00 -0.07 -0.09 0.18 -0.05 -0.05 0.18 -0.05 0.05 0.06 0.14 -0.00 0.06 -0.57 -0.00 -0.03 -0.05 0.04 -0.03 -0.05 -0.04 -0.06 0.17 -0.02 -0.06 0.17 0.02 0.15 -0.04 -0.00 -0.49 0.33 -0.00 -0.06 0.01 -0.03 -0.06 0.01 0.03 0.13 -0.13 0.02 0.13 -0.13 -0.02 0.16 -0.07 0.00 -0.28 -0.32 0.00 -0.07 0.04 -0.10 -0.07 0.04 0.10 0.03 0.19 0.06 0.03 0.19 -0.06 0.17 -0.05 -0.00 0.18 0.18 -0.00 -0.09 0.02 0.12 -0.09 0.02 -0.12 -0.19 -0.06 -0.08 -0.19 -0.06 0.08 0.02 -0.04 -0.00 -0.25 0.12 -0.00 -0.04 0.04 0.00 -0.04 0.04 -0.00 0.43 -0.21 0.01 0.43 -0.21 -0.01 -0.02 0.09 0.00 -0.20 -0.01 -0.00 -0.01 -0.06 0.00 -0.01 -0.06 -0.00 0.34 0.04 0.05 0.34 0.04 -0.05 -0.11 -0.01 0.00 -0.12 0.09 0.00 0.06 0.02 -0.00 0.06 0.02 0.00 0.17 -0.16 -0.06 0.17 -0.16 0.06 -0.06 -0.10 0.00 -0.02 -0.13 -0.00 0.04 0.05 0.00 0.04 0.05 -0.00 0.01 0.20 0.06 0.01 0.20 -0.06 0.06 -0.05 0.00 -0.14 -0.17 0.00 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.26 0.29 -0.04 0.26 0.29 0.04 -0.04 0.04 -0.00 -0.04 -0.26 -0.00 0.02 -0.06 -0.00 0.02 -0.06 0.00 0.06 0.46 -0.02 0.06 0.46 0.02 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 -0.13 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 0.13 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 -0.15 -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 0.02 0.05 -0.00 -0.01 -0.01 0.12 -0.01 -0.01 -0.12 -0.16 -0.34 -0.32 -0.16 -0.34 0.32 -0.01 0.02 0.00 -0.05 -0.00 0.00 -0.00 -0.01 -0.05 -0.00 -0.01 0.05 0.28 -0.01 0.12 0.28 -0.01 -0.12 0.03 0.00 0.00 0.04 -0.04 0.00 -0.01 -0.00 -0.07 -0.01 -0.00 0.07 -0.23 0.20 0.20 -0.23 0.20 -0.20 -0.00 -0.01 0.00 -0.05 0.02 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.02 0.24 -0.08 0.04 0.24 -0.08 -0.04 0.02 -0.04 -0.00 0.01 -0.06 -0.00 -0.01 0.01 0.11 -0.01 0.01 -0.11 -0.09 0.35 -0.30 -0.09 0.35 0.30 0.04 -0.00 0.00 0.05 0.03 0.00 -0.01 0.00 -0.09 -0.01 0.00 0.09 -0.30 -0.15 0.26 -0.30 -0.15 -0.26 0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.03 0.05 0.02 0.03 -0.05 0.02 0.00 0.00 -0.04 -0.00 -0.00 -0.54 -0.01 0.01 0.02 0.01 -0.01 0.02 0.09 -0.21 0.13 -0.09 0.21 0.13 -0.00 -0.00 0.05 -0.00 0.00 0.61 -0.02 0.00 -0.02 0.02 -0.00 -0.02 0.26 0.02 -0.15 -0.26 -0.02 -0.15 0.00 -0.00 0.05 -0.00 0.00 0.66 0.01 0.02 -0.02 -0.01 -0.02 -0.02 -0.15 -0.24 -0.16 0.15 0.24 -0.16 -0.00 -0.00 -0.03 0.00 0.00 -0.39 -0.00 0.01 0.01 0.00 -0.01 0.01 0.12 -0.12 0.09 -0.12 0.12 0.09 -0.00 -0.00 -0.02 0.00 0.00 -0.27 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.11 0.05 0.06 0.11 -0.05 0.06 -0.00 -0.00 0.05 -0.00 -0.00 0.52 0.03 0.05 -0.04 -0.03 -0.05 -0.04 -0.06 -0.11 -0.08 0.06 0.11 -0.08 -0.00 0.00 0.05 0.00 0.00 0.52 0.03 -0.05 -0.04 -0.03 0.05 -0.04 -0.06 0.11 -0.08 0.06 -0.11 -0.08 0.00 0.00 0.05 0.00 -0.00 0.52 -0.06 -0.00 -0.04 0.06 0.00 -0.04 0.13 -0.00 -0.08 -0.13 0.00 -0.08 0.02 0.04 0.00 0.03 0.05 0.00 -0.03 -0.04 0.06 -0.03 -0.04 -0.06 -0.17 -0.29 -0.21 -0.17 -0.29 0.21 0.02 -0.04 0.00 0.03 -0.05 0.00 -0.03 0.04 0.06 -0.03 0.04 -0.06 -0.17 0.29 -0.21 -0.17 0.29 0.21 -0.05 -0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.06 0.05 0.00 -0.06 0.34 -0.00 -0.21 0.34 -0.00 0.21 0.00 0.00 -0.06 0.00 -0.00 0.07 -0.03 -0.05 0.04 0.03 0.05 0.04 -0.18 -0.31 -0.17 0.18 0.31 -0.17 0.00 -0.00 -0.06 -0.00 -0.00 0.07 -0.03 0.05 0.04 0.03 -0.05 0.04 -0.18 0.31 -0.17 0.18 -0.31 -0.17 -0.00 -0.00 -0.06 -0.00 0.00 0.07 0.06 0.00 0.04 -0.06 -0.00 0.04 0.36 0.00 -0.17 -0.36 -0.00 -0.17 0.00 0.00 0.02 -0.00 -0.00 -0.14 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.11 -0.09 -0.07 0.11 0.09 -0.07 -0.00 0.00 0.04 0.00 0.00 -0.29 -0.03 0.03 0.02 0.03 -0.03 0.02 -0.17 0.22 -0.14 0.17 -0.22 -0.14 -0.00 -0.00 -0.06 0.00 0.00 0.43 -0.06 0.00 -0.03 0.06 -0.00 -0.03 -0.42 0.01 0.21 0.42 -0.01 0.21 -0.00 0.00 -0.06 0.00 -0.00 0.42 0.02 0.05 -0.03 -0.02 -0.05 -0.03 0.19 0.36 0.21 -0.19 -0.36 0.21 -0.00 -0.00 0.05 0.00 0.00 -0.33 -0.02 0.04 0.03 0.02 -0.04 0.03 -0.13 0.29 -0.16 0.13 -0.29 -0.16 0.00 0.00 0.01 -0.00 -0.00 -0.08 0.01 0.01 0.01 -0.01 -0.01 0.01 0.08 0.05 -0.04 -0.08 -0.05 -0.04 0.05 0.09 0.00 0.06 0.10 -0.00 -0.06 -0.11 0.05 -0.06 -0.11 -0.05 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 0.11 0.05 -0.06 0.11 -0.05 0.16 -0.28 0.18 0.16 -0.28 -0.18 -0.11 -0.00 0.00 -0.12 0.00 -0.00 0.13 0.00 0.05 0.13 0.00 -0.05 -0.32 -0.00 0.18 -0.32 -0.00 -0.18 0.03 0.06 -0.00 0.08 0.05 -0.00 -0.04 -0.04 0.07 -0.04 -0.04 -0.07 0.22 0.19 0.10 0.22 0.19 -0.10 0.02 -0.05 0.00 0.07 -0.03 -0.00 -0.04 0.03 0.05 -0.04 0.03 -0.05 0.20 -0.13 0.08 0.20 -0.13 -0.08 0.12 -0.00 -0.00 0.14 0.00 0.00 -0.10 -0.00 -0.12 -0.10 -0.00 0.12 0.49 0.01 -0.18 0.49 0.01 0.18 0.05 0.08 0.00 0.03 0.12 -0.00 -0.03 -0.08 0.10 -0.03 -0.08 -0.10 0.15 0.39 0.15 0.15 0.39 -0.15 -0.06 0.09 0.00 -0.04 0.12 0.00 0.04 -0.08 -0.10 0.04 -0.08 0.10 -0.18 0.41 -0.16 -0.18 0.41 0.16 -0.01 -0.01 -0.00 -0.01 0.05 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.03 0.12 0.01 -0.03 0.12 -0.01 -0.00 -0.00 0.19 -0.00 -0.00 -0.40 -0.01 -0.01 -0.06 0.01 0.01 -0.06 -0.09 -0.16 -0.18 0.09 0.16 -0.18 -0.00 0.00 0.19 -0.00 0.00 -0.40 -0.01 0.01 -0.06 0.01 -0.01 -0.06 -0.09 0.16 -0.18 0.09 -0.16 -0.18 0.00 -0.00 0.19 0.00 0.00 -0.40 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 0.38 0.00 -0.00 -0.43 0.04 0.05 -0.21 -0.04 -0.05 -0.21 0.16 0.19 -0.09 -0.16 -0.19 -0.09 0.00 -0.00 -0.11 -0.00 -0.00 0.13 0.03 0.04 0.06 -0.03 -0.04 0.06 0.12 0.15 0.03 -0.12 -0.15 0.03 0.00 -0.00 -0.26 -0.00 -0.00 0.30 0.05 0.03 0.15 -0.05 -0.03 0.15 0.17 0.14 0.06 -0.17 -0.14 0.06 -0.00 -0.00 -0.09 -0.00 0.00 0.10 0.03 -0.04 0.05 -0.03 0.04 0.05 0.13 -0.14 0.02 -0.13 0.14 0.02 0.00 -0.00 0.37 -0.00 0.00 -0.42 0.04 -0.05 -0.21 -0.04 0.05 -0.21 0.17 -0.18 -0.08 -0.17 0.18 -0.08 -0.00 0.00 -0.28 -0.00 -0.00 0.32 0.05 -0.03 0.16 -0.05 0.03 0.16 0.19 -0.13 0.06 -0.19 0.13 0.06 -0.02 -0.03 0.00 0.22 0.38 -0.00 0.01 0.02 0.04 0.01 0.02 -0.04 -0.11 -0.19 0.43 -0.11 -0.19 -0.43 0.01 -0.02 -0.00 -0.10 0.18 0.00 -0.00 0.01 -0.02 -0.00 0.01 0.02 0.05 -0.09 -0.20 0.05 -0.09 0.20 -0.02 -0.00 -0.00 0.24 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.12 0.00 -0.23 -0.12 0.00 0.23 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.02 0.03 0.00 0.20 -0.34 -0.00 0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.10 0.17 0.38 -0.10 0.17 -0.38 -0.03 0.00 -0.00 0.38 -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 0.02 0.03 0.00 -0.20 -0.35 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.07 0.12 -0.26 0.07 0.12 0.26 0.02 -0.03 0.00 -0.20 0.35 -0.00 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.07 -0.12 -0.26 0.07 -0.12 0.26 -0.03 -0.00 0.00 0.40 0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.14 -0.00 -0.26 -0.14 -0.00 0.26 -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 0.00 -0.01 0.02 -0.00 0.01 0.02 0.06 -0.10 -0.22 -0.06 0.10 -0.22 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.03 0.01 -0.00 0.03 -0.15 0.00 -0.29 0.15 -0.00 -0.29 -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 -0.01 0.02 -0.04 0.01 -0.02 -0.04 -0.12 0.21 0.46 0.12 -0.21 0.46 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.04 0.02 0.00 0.04 -0.22 -0.00 -0.42 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.10 -0.16 0.36 0.10 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 -0.10 0.16 0.36 0.10 -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 0.31 0.54 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 0.03 0.07 0.11 -0.26 0.07 0.11 0.26 0.02 -0.04 0.00 -0.27 0.47 -0.00 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.06 0.10 0.22 -0.06 0.10 -0.22 -0.01 0.00 0.00 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.02 -0.00 -0.03 -0.01 -0.02 0.00 0.13 0.23 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.03 0.05 -0.11 0.03 0.05 0.11 -0.02 0.03 -0.00 0.20 -0.35 0.00 -0.00 0.01 -0.02 -0.00 0.01 0.02 0.04 -0.07 -0.17 0.04 -0.07 0.17 -0.06 -0.00 0.00 0.68 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.03 0.14 0.00 0.28 0.14 0.00 -0.28 0.02 0.03 -0.00 -0.21 -0.36 0.00 0.01 0.01 0.02 0.01 0.01 -0.02 -0.07 -0.11 0.25 -0.07 -0.11 -0.25 0.02 -0.03 -0.00 -0.21 0.36 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.07 0.11 0.25 -0.07 0.11 -0.25 -0.04 -0.00 -0.00 0.41 0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.13 0.00 0.25 0.13 0.00 -0.25 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 682.48917 813.07466 813.07466 0.0 -0.7044 0.70981 0.0 0.70981 0.7044 1.0 0.0 -0.0 3 0.12691 0.10653 0.10653 2.64435 2.21965 2.21965 401354.3 547.50 587.19 587.19 714.15 714.15 795.78 795.78 840.71 840.71 864.56 957.63 1137.76 1137.76 1205.24 1288.42 1308.15 1365.79 1365.79 1369.10 1369.10 1456.13 1456.13 1556.93 1560.46 1599.66 1599.66 1662.22 1662.22 1692.96 1710.14 1741.99 1920.04 1920.04 2072.02 2117.28 2117.28 2140.03 2287.57 2287.57 4673.77 4673.77 4683.20 4683.22 4683.22 4693.71 4697.61 4697.61 4704.73 0.152868 0.158913 0.159857 0.124322 -347.465300 -347.459255 -347.458311 -347.493846 99.720 27.543 74.792 0.000 0.000 0.000 0.889 2.981 40.188 0.889 2.981 25.420 97.942 21.581 9.184 1 0.750 1.512 1.037 2 0.773 1.453 0.933 3 0.773 1.453 0.933 4 0.852 1.258 0.667 5 0.852 1.258 0.667 6 0.908 1.133 0.538 7 0.908 1.133 0.538 8 0.941 1.065 0.477 9 0.941 1.065 0.477 10 0.959 1.030 0.448 0.654772e-57 -57.183910 -131.670819 0.134997e+14 13.130323 30.233686 0.164083e-69 -69.784937 -160.685756 1 0.474959e+00 -0.323344 -0.744526 2 0.434113e+00 -0.362397 -0.834451 3 0.434113e+00 -0.362397 -0.834451 4 0.332184e+00 -0.478622 -1.102067 5 0.332184e+00 -0.478622 -1.102067 6 0.282893e+00 -0.548378 -1.262686 7 0.282893e+00 -0.548378 -1.262686 8 0.259654e+00 -0.585606 -1.348407 9 0.259654e+00 -0.585606 -1.348407 10 0.248263e+00 -0.605088 -1.393267 0.338295e+01 0.529296 1.218748 1 0.118963e+01 0.075411 0.173640 2 0.116216e+01 0.065265 0.150279 3 0.116216e+01 0.065265 0.150279 4 0.110029e+01 0.041506 0.095572 5 0.110029e+01 0.041506 0.095572 6 0.107448e+01 0.031199 0.071838 7 0.107448e+01 0.031199 0.071838 8 0.106340e+01 0.026697 0.061472 9 0.106340e+01 0.026697 0.061472 10 0.105824e+01 0.024585 0.056609 0.100000e+01 0.000000 0.000000 0.497880e+08 7.697125 17.723285 0.801498e+05 4.903903 11.291653 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -41.9742 -41.9742 -33.6996 -0.0000 -0.0000 -0.0000 -2.7582 -2.7582 5.5164 -0.0000 -0.0000 -0.0000 -17.2161 0.0006 0.0000 17.2161 -0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 -261.7269 -261.7269 -315.9447 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -87.2423 -103.2593 -103.2593 -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')|(A')|(E')|(E')|(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' -347.618168 4.567E-9 2.697E-4 0.1528678 0.1589133 -2.0506564,-2.0506564,4.1013128,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. -0.0765232 -0.0000098 0. -0.0000043 -0.2343899 0. 0. 0. 0.2033259 0.0678846 0.0000074 0. -0.0000006 0.1405253 0. 0. 0. 0.1145549 0.2570228 -0.0000073 0.0000028 -0.0000068 -0.0899007 0.1906461 -0.0000075 0.2239797 -0.0873392 0.2570228 -0.0000073 -0.0000028 -0.0000068 -0.0899007 -0.1906461 0.0000075 -0.2239797 -0.0873392 0.1539619 0.0000031 0.0000002 -0.0000008 0.0634995 0.0214221 -0.0000004 -0.0121926 0.095066 0.1539619 0.0000031 -0.0000002 -0.0000008 0.0634995 -0.0214221 0.0000004 0.0121926 0.095066 -0.19492 0.0683566 0. 0.0683637 -0.1159932 0. 0. 0. 0.2033259 0.1223648 -0.0314535 0. -0.0314555 0.086045 0. 0. 0. 0.1145549 -0.0031654 0.1502249 0.1651044 0.1502247 0.1702875 -0.095323 0.1939736 -0.1119872 -0.0873392 -0.0031654 0.1502249 -0.1651044 0.1502247 0.1702875 0.095323 -0.1939736 0.1119872 -0.0873392 0.0861151 0.0391726 0.0185532 0.0391702 0.1313463 -0.0107091 -0.0105592 0.0060963 0.095066 0.0861151 0.0391726 -0.0185532 0.0391702 0.1313463 0.0107091 0.0105592 -0.0060963 0.095066 -0.1949249 -0.0683564 0. -0.06835 -0.115985 0. 0. 0. 0.2033228 0.1223673 0.0314558 0. 0.0314508 0.0860439 0. 0. 0. 0.1145548 -0.0031756 -0.1502195 -0.1651036 -0.1502194 0.1702969 -0.0953211 -0.1939679 -0.1119935 -0.0873396 -0.0031756 -0.1502195 0.1651036 -0.1502194 0.1702969 0.0953211 0.1939679 0.1119935 -0.0873396 0.0861158 -0.0391703 -0.0185514 -0.0391735 0.1313463 -0.0107118 0.0105608 0.0060971 0.0950672 0.0861158 -0.0391703 0.0185514 -0.0391735 0.1313463 0.0107118 -0.0105608 -0.0060971 0.0950672 75.0530988|-0.0000235|75.053126|0.|0.|85.8687055 0.000000488 0.000396433 0.000000000 0.000000287 -0.000190985 -0.000000000 -0.000002189 -0.000727685 0.000084906 -0.000002189 -0.000727685 -0.000084906 0.000000850 0.000033466 0.000141042 0.000000850 0.000033466 -0.000141042 0.000343077 -0.000198639 -0.000000000 -0.000165541 0.000095244 0.000000000 -0.000629099 0.000365738 0.000084906 -0.000629099 0.000365738 -0.000084906 0.000028557 -0.000017469 0.000141042 0.000028557 -0.000017469 -0.000141042 -0.000343565 -0.000197794 0.000000000 0.000165254 0.000095741 0.000000000 0.000631288 0.000361947 0.000084906 0.000631288 0.000361947 -0.000084906 -0.000029407 -0.000015997 0.000141042 -0.000029407 -0.000015997 -0.000141042 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:0,1.6319,0;0,2.717,0;0,.9176,1.2014;0,.9176,-1.2014;0,1.4266,-2.1594;0,1.4266,2.1594;1.4132,-.8159,0;2.353,-1.3585,0;.7946,-.4588,1.2014;.7946,-.4588,-1.2014;1.2355,-.7133,-2.1594;1.2355,-.7133,2.1594;-1.4132,-.8159,0;-2.353,-1.3585,0;-.7947,-.4588,1.2014;-.7947,-.4588,-1.2014;-1.2355,-.7133,-2.1594;-1.2355,-.7133,2.1594;