Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 9 9 C3H[SGH(C3H3),X(C6H6)] C3H[SGH(C3H3),X(C6H6)] RM06 def2SVP FOpt # opt=(maxcyc=15,gdiis) freq M06/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6256,0;0,2.7065,0;0,.9197,1.1969;0,.9197,-1.1969;0,1.4263,-2.15;0,1.4263,2.15;1.4078,-.8128,0;2.3439,-1.3532,0;.7965,-.4599,1.1969;.7965,-.4599,-1.1969;1.2352,-.7132,-2.15;1.2352,-.7132,2.15;-1.4078,-.8128,0;-2.3439,-1.3532,0;-.7965,-.4599,1.1969;-.7965,-.4599,-1.1969;-1.2352,-.7132,-2.15;-1.2352,-.7132,2.15; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench/M06/B_SVP.log # opt=(maxcyc=15,gdiis) freq M06/def2SVP 1/6=15,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-54/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=15,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=15,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0809 1.3895 1.3895 1.0794 1.593 1.593 1.0794 1.593 1.593 1.0809 1.3895 1.3895 1.0794 1.593 1.0794 1.593 1.0809 1.3895 1.3895 1.0794 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.53 120.53 118.94 121.4798 116.0995 116.0995 113.9816 113.9816 121.4798 116.0995 116.0995 113.9816 113.9816 120.53 120.53 118.9401 116.0995 113.9817 121.4798 116.0995 113.9816 116.0995 113.9817 121.4798 116.0995 113.9816 120.53 120.53 118.9401 116.0995 113.9817 116.0995 113.9816 121.4798 116.0995 113.9817 116.0995 113.9816 121.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0 -146.167 146.167 180.0 33.833 -33.833 0.0 146.167 -146.167 180.0 -33.833 33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 148.6884 -148.6884 0.0 146.1671 0.0 -146.167 -33.8329 180.0 33.833 -146.1671 0.0 146.167 33.8329 -180.0 -33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 -146.1671 146.167 0.0 33.8329 -33.833 -180.0 146.1671 -146.167 0.0 -33.8329 33.833 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 105 75 A' A" 99 72 A' A" 288 180 437.1089407679 4 4.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01864 0.01903 0.02228 0.02228 0.02228 0.02605 0.02605 0.02630 0.02630 0.02684 0.02858 0.02858 0.02960 0.08713 0.09253 0.09253 0.09629 0.09629 0.10598 0.10598 0.12303 0.13784 0.13784 0.16000 0.16000 0.16000 0.19414 0.21187 0.21187 0.21752 0.21752 0.23490 0.23787 0.35886 0.35886 0.35893 0.36064 0.36064 0.36064 0.36064 0.36064 0.36545 0.40407 0.40407 0.44653 0.44913 0.44913 0.49883 1 2 0.00017818 0.00000002 0.00000008 0.00000008 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 2.06326 2.64370 2.64370 2.06570 2.98917 2.98917 2.06570 2.98917 2.98917 2.06326 2.64370 2.64370 2.06570 2.98917 2.06570 2.98917 2.06326 2.64370 2.64370 2.06570 2.06570 2.10890 2.10890 2.06538 2.11282 2.03068 2.03069 1.99117 1.99114 2.11282 2.03068 2.03069 1.99117 1.99114 2.10890 2.10890 2.06538 2.03069 1.99114 2.11282 2.03068 1.99117 2.03069 1.99114 2.11282 2.03068 1.99117 2.10890 2.10890 2.06538 2.03068 1.99117 2.03069 1.99114 2.11282 2.03068 1.99117 2.03069 1.99114 2.11282 0.00003 -2.54964 2.54967 -3.14155 0.59197 -0.59191 -0.00003 2.54964 -2.54967 3.14155 -0.59197 0.59191 -0.00003 2.59051 -2.59058 -0.00005 -0.00003 -2.59058 2.59051 -0.00005 0.00003 -2.59051 2.59058 0.00005 0.00003 2.59058 -2.59051 0.00005 2.54967 0.00003 -2.54964 -0.59191 -3.14155 0.59197 -2.54967 -0.00003 2.54964 0.59191 3.14155 -0.59197 -0.00003 2.59051 -2.59058 -0.00005 0.00003 -2.59051 2.59058 0.00005 -2.54964 2.54967 0.00003 0.59197 -0.59191 -3.14155 2.54964 -2.54967 -0.00003 -0.59197 0.59191 3.14155 -0.00001 -0.00012 -0.00012 -0.00003 0.00009 0.00009 -0.00003 0.00009 0.00009 -0.00001 -0.00012 -0.00012 -0.00003 0.00009 -0.00003 0.00009 -0.00001 -0.00012 -0.00012 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00003 0.00003 -0.00003 -0.00000 -0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00023 -0.00023 -0.00011 0.00033 0.00033 -0.00011 0.00033 0.00033 -0.00004 -0.00023 -0.00023 -0.00011 0.00033 -0.00011 0.00033 -0.00004 -0.00023 -0.00023 -0.00011 -0.00011 0.00001 0.00001 -0.00003 0.00008 0.00002 0.00001 -0.00009 -0.00007 0.00008 0.00002 0.00001 -0.00009 -0.00007 0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00008 0.00002 -0.00009 0.00001 -0.00007 0.00008 0.00002 -0.00009 0.00001 0.00001 -0.00003 0.00002 -0.00009 0.00001 -0.00007 0.00008 0.00002 -0.00009 0.00001 -0.00007 0.00008 -0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00008 -0.00002 0.00004 0.00002 -0.00002 0.00008 0.00004 -0.00002 -0.00008 0.00002 -0.00004 -0.00002 0.00002 -0.00008 -0.00004 0.00001 -0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00002 0.00008 -0.00002 0.00004 -0.00002 -0.00008 0.00002 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00000 -0.00000 0.00004 0.00008 0.00008 0.00004 0.00008 0.00008 0.00001 -0.00000 -0.00000 0.00004 0.00008 0.00004 0.00008 0.00001 -0.00000 -0.00000 0.00004 0.00004 -0.00006 -0.00006 0.00012 -0.00026 -0.00004 -0.00006 0.00023 0.00030 -0.00026 -0.00004 -0.00006 0.00023 0.00030 -0.00006 -0.00006 0.00012 -0.00006 0.00030 -0.00026 -0.00004 0.00023 -0.00006 0.00030 -0.00026 -0.00004 0.00023 -0.00006 -0.00006 0.00012 -0.00004 0.00023 -0.00006 0.00030 -0.00026 -0.00004 0.00023 -0.00006 0.00030 -0.00026 0.00001 0.00006 0.00009 -0.00010 -0.00005 -0.00002 -0.00001 -0.00006 -0.00009 0.00010 0.00005 0.00002 0.00003 -0.00007 0.00023 0.00013 0.00003 0.00023 -0.00007 0.00013 -0.00003 0.00007 -0.00023 -0.00013 -0.00003 -0.00023 0.00007 -0.00013 0.00009 0.00001 0.00006 -0.00002 -0.00010 -0.00005 -0.00009 -0.00001 -0.00006 0.00002 0.00010 0.00005 0.00003 -0.00007 0.00023 0.00013 -0.00003 0.00007 -0.00023 -0.00013 0.00006 0.00009 0.00001 -0.00005 -0.00002 -0.00010 -0.00006 -0.00009 -0.00001 0.00005 0.00002 0.00010 -0.00003 -0.00023 -0.00023 -0.00007 0.00041 0.00041 -0.00007 0.00041 0.00041 -0.00003 -0.00023 -0.00023 -0.00007 0.00041 -0.00007 0.00041 -0.00003 -0.00023 -0.00023 -0.00007 -0.00007 -0.00004 -0.00004 0.00009 -0.00017 -0.00002 -0.00005 0.00013 0.00023 -0.00017 -0.00002 -0.00005 0.00013 0.00023 -0.00004 -0.00004 0.00009 -0.00005 0.00023 -0.00017 -0.00002 0.00013 -0.00005 0.00023 -0.00017 -0.00002 0.00013 -0.00004 -0.00004 0.00009 -0.00002 0.00013 -0.00005 0.00023 -0.00017 -0.00002 0.00013 -0.00005 0.00023 -0.00017 0.00001 0.00008 0.00011 -0.00013 -0.00007 -0.00004 -0.00001 -0.00008 -0.00011 0.00013 0.00007 0.00004 0.00005 0.00000 0.00021 0.00017 0.00005 0.00021 0.00000 0.00017 -0.00005 -0.00000 -0.00021 -0.00017 -0.00005 -0.00021 -0.00000 -0.00017 0.00011 0.00001 0.00008 -0.00004 -0.00013 -0.00007 -0.00011 -0.00001 -0.00008 0.00004 0.00013 0.00007 0.00005 0.00000 0.00021 0.00017 -0.00005 -0.00000 -0.00021 -0.00017 0.00008 0.00011 0.00001 -0.00007 -0.00004 -0.00013 -0.00008 -0.00011 -0.00001 0.00007 0.00004 0.00013 2.06323 2.64347 2.64347 2.06563 2.98958 2.98958 2.06563 2.98958 2.98958 2.06323 2.64347 2.64347 2.06563 2.98958 2.06563 2.98958 2.06323 2.64347 2.64347 2.06563 2.06563 2.10886 2.10886 2.06547 2.11264 2.03065 2.03064 1.99130 1.99137 2.11264 2.03065 2.03064 1.99130 1.99137 2.10886 2.10886 2.06547 2.03064 1.99137 2.11264 2.03065 1.99130 2.03064 1.99137 2.11264 2.03065 1.99130 2.10886 2.10886 2.06547 2.03065 1.99130 2.03064 1.99137 2.11264 2.03065 1.99130 2.03064 1.99137 2.11264 0.00004 -2.54956 2.54977 3.14150 0.59190 -0.59195 -0.00004 2.54956 -2.54977 -3.14150 -0.59190 0.59195 0.00002 2.59052 -2.59037 0.00012 0.00002 -2.59037 2.59052 0.00012 -0.00002 -2.59052 2.59037 -0.00012 -0.00002 2.59037 -2.59052 -0.00012 2.54977 0.00004 -2.54956 -0.59195 3.14150 0.59190 -2.54977 -0.00004 2.54956 0.59195 -3.14150 -0.59190 0.00002 2.59052 -2.59037 0.00012 -0.00002 -2.59052 2.59037 -0.00012 -2.54956 2.54977 0.00004 0.59190 -0.59195 3.14150 2.54956 -2.54977 -0.00004 -0.59190 0.59195 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000036 0.000602 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.829212e-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 1.0918 1.399 1.399 1.0931 1.5818 1.5818 1.0931 1.5818 1.5818 1.0918 1.399 1.399 1.0931 1.5818 1.0931 1.5818 1.0918 1.399 1.399 1.0931 1.0931 -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 17 120.8313 120.8313 118.3374 121.0555 116.3492 116.3501 114.0854 114.0838 121.0555 116.3492 116.3501 114.0854 114.0838 120.8313 120.8313 118.3374 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 120.8313 120.8313 118.3374 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0016 -146.0836 146.0851 180.0025 33.9173 -33.914 -0.0016 146.0836 -146.0851 -180.0025 -33.9173 33.914 -0.0015 148.4254 -148.4295 -0.0026 -0.0015 -148.4295 148.4254 -0.0026 0.0015 -148.4254 148.4295 0.0026 0.0015 148.4295 -148.4254 0.0026 146.0851 0.0016 -146.0836 -33.914 180.0025 33.9173 -146.0851 -0.0016 146.0836 33.914 -180.0025 -33.9173 -0.0015 148.4254 -148.4295 -0.0026 0.0015 -148.4254 148.4295 0.0026 -146.0836 146.0851 0.0016 33.9173 -33.914 180.0025 146.0836 -146.0851 -0.0016 -33.9173 33.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.47125 -10.47125 -10.47120 -10.47120 -10.47115 -10.47115 -10.45153 -10.45153 -10.45144 -1.13178 -1.03479 -0.96798 -0.96798 -0.85583 -0.82362 -0.82362 -0.75470 -0.69749 -0.69165 -0.69165 -0.66283 -0.65454 -0.65454 -0.57658 -0.57409 -0.57409 -0.56697 -0.56697 -0.50889 -0.50889 -0.41333 -0.23506 -0.23506 -0.12437 -0.09950 -0.08391 -0.06397 -0.06397 -0.03547 -0.03547 -0.03064 0.00056 0.00056 0.02960 0.02960 0.04477 0.04495 0.04495 0.05421 0.07054 0.15611 0.17441 0.17441 0.20833 0.22711 0.23228 0.23228 0.29087 0.29087 0.29316 0.31698 0.31698 0.34324 0.34324 0.35443 0.35443 0.37884 0.38467 0.38467 0.39945 0.42625 0.43671 0.43671 0.43926 0.43926 0.46335 0.48030 0.49875 0.49875 0.52704 0.54291 0.55155 0.55155 0.55697 0.57799 0.58652 0.58652 0.59626 0.59626 0.64867 0.64867 0.76814 0.76814 0.84301 0.84301 0.89737 0.95884 1.06681 1.06681 1.10586 1.11833 1.24518 1.26380 1.26380 1.26694 1.26694 1.37378 1.38336 1.38336 1.39273 1.39273 1.45388 1.47452 1.47452 1.55525 1.56599 1.56599 1.57734 1.57734 1.59056 1.59130 1.66365 1.67677 1.67677 1.72541 1.73832 1.74090 1.74090 1.76489 1.76489 1.76890 1.76890 1.78677 1.81560 1.84351 1.87551 1.87551 1.95141 1.95141 1.97938 1.97938 2.05062 2.07034 2.07034 2.17312 2.17312 2.18883 2.18883 2.29683 2.29693 2.29693 2.30187 2.38306 2.44166 2.44166 2.47827 2.50068 2.50890 2.50890 2.57050 2.61487 2.62457 2.62457 2.62491 2.67257 2.67257 2.81738 2.89453 2.89453 3.13383 3.13383 1-A'. -0.0000 -0.0000 -0.0000 0.0000 -42.6557 -42.6557 -35.3318 -0.0000 0.0000 0.0000 -2.4413 -2.4413 4.8826 -0.0000 0.0000 0.0000 -15.5607 0.0003 0.0000 15.5607 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -267.4150 -267.4150 -325.5473 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -89.1383 -105.1918 -105.1918 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:0,1.6302,0;0,2.7221,0;0,.9133,1.2013;0,.9133,-1.2013;0,1.4284,-2.1654;0,1.4284,2.1654;1.4118,-.8151,0;2.3574,-1.3611,0;.7909,-.4566,1.2013;.7909,-.4566,-1.2013;1.237,-.7141,-2.1654;1.237,-.7141,2.1654;-1.4118,-.8151,0;-2.3574,-1.361,0;-.7909,-.4566,1.2013;-.7909,-.4566,-1.2013;-1.237,-.7142,-2.1654;-1.237,-.7142,2.1654; 0.000000 1.091828 0.000000 1.398985 2.171387 0.000000 1.398985 2.171387 2.402561 0.000000 2.174825 2.522466 3.405890 1.093122 0.000000 2.174825 2.522466 1.093122 3.405890 4.330867 0.000000 2.823675 3.808554 2.534498 2.534498 3.422819 3.422819 0.000000 3.808555 4.714777 3.488956 3.488956 4.245855 4.245855 1.091828 0.000000 2.534486 3.488941 1.581801 2.876525 3.938713 2.260153 1.398985 2.171387 0.000000 2.534486 3.488941 2.876525 1.581801 2.260153 3.938713 1.398985 2.171387 2.402561 0.000000 3.422782 4.245805 3.938703 2.260134 2.473974 4.987680 2.174825 2.522466 3.405890 1.093122 0.000000 3.422782 4.245805 2.260134 3.938703 4.987680 2.473974 2.174825 2.522466 1.093122 3.405890 4.330867 0.000000 2.823675 3.808555 2.534486 2.534486 3.422782 3.422782 2.823675 3.808554 2.534498 2.534498 3.422819 3.422819 0.000000 3.808554 4.714777 3.488941 3.488941 4.245805 4.245805 3.808555 4.714777 3.488956 3.488956 4.245855 4.245855 1.091828 0.000000 2.534498 3.488956 1.581801 2.876525 3.938703 2.260134 2.534486 3.488941 1.581801 2.876525 3.938713 2.260153 1.398985 2.171387 0.000000 2.534498 3.488956 2.876525 1.581801 2.260134 3.938703 2.534486 3.488941 2.876525 1.581801 2.260153 3.938713 1.398985 2.171387 2.402561 0.000000 3.422819 4.245855 3.938713 2.260153 2.473974 4.987680 3.422782 4.245805 3.938703 2.260134 2.473974 4.987680 2.174825 2.522466 3.405890 1.093122 0.000000 3.422819 4.245855 2.260153 3.938713 4.987680 2.473974 3.422782 4.245805 2.260134 3.938703 4.987680 2.473974 2.174825 2.522466 1.093122 3.405890 4.330867 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:-.8151,1.4118,0;-1.361,2.3574,0;-.4566,.7909,1.2013;-.4566,.7909,-1.2013;-.7142,1.237,-2.1654;-.7142,1.237,2.1654;1.6302,0,0;2.7221,0,0;.9133,0,1.2013;.9133,0,-1.2013;1.4284,0,-2.1654;1.4284,0,2.1654;-.8151,-1.4118,0;-1.3611,-2.3574,0;-.4566,-.7909,1.2013;-.4566,-.7909,-1.2013;-.7142,-1.237,-2.1654;-.7142,-1.237,2.1654; 2.6533550 2.2215429 2.2215429 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+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')|(E')|(E')|(E")|(E")|(A')|(A")|(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')|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E")|(E")|(A')|(E')|(E')|(E')|(E')|(A')|(A')|(A")|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(A')|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(E')|(E')|(A")|(A')|(E")|(E")|(A')|(A')|(E")|(E")|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A')|(A')|(A")|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 0.000026704 0.000963077 0.000000000 -0.000000472 0.007928419 -0.000000000 -0.000001083 -0.014084932 -0.002132300 -0.000001083 -0.014084932 0.002132300 -0.000003136 0.004420334 -0.008389929 -0.000003136 0.004420334 0.008389929 0.000820697 -0.000504664 -0.000000000 0.006866449 -0.003963800 0.000000000 -0.012197367 0.007043404 -0.002132300 -0.012197367 0.007043404 0.002132300 0.003829689 -0.002207451 -0.008389929 0.003829689 -0.002207451 0.008389929 -0.000847401 -0.000458412 0.000000000 -0.006865976 -0.003964619 0.000000000 0.012198451 0.007041528 -0.002132300 0.012198451 0.007041528 0.002132300 -0.003826554 -0.002212883 -0.008389929 -0.003826554 -0.002212883 0.008389929 0.014084932 0.006006999 7 -347.499813727 PT570.300S Fri Mar 1 00:40:19 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 0.253888 0.093672 -0.120273 -0.120273 0.113160 0.113160 0.253888 0.093672 -0.120273 -0.120273 0.113160 0.113160 0.253888 0.093672 -0.120273 -0.120273 0.113160 0.113160 1.00000 -10.47206 -10.47205 -10.47199 -10.47199 -10.47195 -10.47195 -10.45409 -10.45409 -10.45401 -1.13218 -1.03806 -0.96399 -0.96399 -0.85639 -0.81955 -0.81955 -0.75156 -0.69658 -0.68950 -0.68950 -0.66172 -0.64964 -0.64964 -0.57776 -0.56958 -0.56958 -0.56532 -0.56532 -0.50952 -0.50952 -0.41027 -0.23723 -0.23723 -0.12805 -0.09481 -0.08769 -0.06576 -0.06576 -0.03487 -0.03487 -0.03310 -0.00167 -0.00167 0.03149 0.03149 0.04588 0.04788 0.04788 0.05025 0.06615 0.15712 0.17250 0.17250 0.20846 0.22537 0.22749 0.22749 0.28987 0.29129 0.29129 0.31678 0.31678 0.33962 0.33962 0.35571 0.35571 0.36899 0.38216 0.38216 0.40068 0.42175 0.43189 0.43189 0.43627 0.43627 0.46419 0.47422 0.49445 0.49445 0.52541 0.54244 0.54917 0.54917 0.55209 0.57017 0.58362 0.58362 0.59324 0.59324 0.64826 0.64826 0.76938 0.76938 0.83907 0.83907 0.88582 0.95535 1.06171 1.06171 1.10474 1.11990 1.24140 1.26561 1.26561 1.26747 1.26747 1.36576 1.38759 1.38759 1.38957 1.38957 1.44429 1.47399 1.47399 1.55341 1.56019 1.56019 1.57178 1.57178 1.57560 1.59365 1.65923 1.67543 1.67543 1.72231 1.72520 1.73242 1.73242 1.75752 1.75752 1.76422 1.76422 1.77968 1.80771 1.82578 1.86540 1.86540 1.93716 1.93716 1.96669 1.96669 2.03440 2.06737 2.06737 2.16718 2.16718 2.17777 2.17777 2.28228 2.28228 2.28276 2.29318 2.39302 2.43100 2.43100 2.46857 2.47481 2.48749 2.48749 2.54574 2.60350 2.60916 2.60916 2.61539 2.65932 2.65932 2.78855 2.86984 2.86984 3.11122 3.11122 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 0.247173 0.100487 -0.127829 -0.127829 0.120666 0.120666 0.247173 0.100487 -0.127829 -0.127829 0.120666 0.120666 0.247173 0.100487 -0.127829 -0.127829 0.120666 0.120666 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -42.6681 -42.6681 -35.2540 0.0000 0.0000 0.0000 -2.4714 -2.4714 4.9427 0.0000 0.0000 0.0000 15.8586 0.0004 0.0000 -15.8586 -0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 -267.3674 -267.3674 -327.6342 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -89.1225 -105.9590 -105.9590 -0.0000 0.0000 0.0000 (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(A')|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(A')|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E")|(E")|(A')|(E")|(E")|(E')|(E') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(A')|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(A")|(E')|(E')|(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')|(A")|(E')|(E')|(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')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') 0 1-A' -347.4998137 8.373E-9 6.742E-5 -1.8373978,-1.8373978,3.6747956,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. -0.000021500 -0.000080770 0.000000000 0.000000929 -0.000012472 -0.000000000 -0.000005726 0.000174518 -0.000058721 -0.000005726 0.000174518 0.000058721 0.000004846 0.000032848 0.000047933 0.000004846 0.000032848 -0.000047933 -0.000059199 0.000059005 -0.000000000 -0.000011265 0.000005431 0.000000000 0.000154000 -0.000082300 -0.000058721 0.000154000 -0.000082300 0.000058721 0.000026025 -0.000020621 0.000047933 0.000026025 -0.000020621 -0.000047933 0.000080699 0.000021766 0.000000000 0.000010336 0.000007040 0.000000000 -0.000148274 -0.000092218 -0.000058721 -0.000148274 -0.000092218 0.000058721 -0.000030870 -0.000012228 0.000047933 -0.000030870 -0.000012228 -0.000047933 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:0,1.6302,0;0,2.7221,0;0,.9133,1.2013;0,.9133,-1.2013;0,1.4283,-2.1654;0,1.4283,2.1654;1.4118,-.8151,0;2.3574,-1.3611,0;.7909,-.4566,1.2013;.7909,-.4566,-1.2013;1.237,-.7141,-2.1654;1.237,-.7141,2.1654;-1.4118,-.8151,0;-2.3574,-1.361,0;-.7909,-.4566,1.2013;-.7909,-.4566,-1.2013;-1.237,-.7142,-2.1654;-1.237,-.7142,2.1654; Gaussian 16 GINC-KWY-DESKTOP KWY TitleCard Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RM06 def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6302,0;0,2.7221,0;0,.9133,1.2013;0,.9133,-1.2013;0,1.4284,-2.1654;0,1.4284,2.1654;1.4118,-.8151,0;2.3574,-1.3611,0;.7909,-.4566,1.2013;.7909,-.4566,-1.2013;1.237,-.7141,-2.1654;1.237,-.7141,2.1654;-1.4118,-.8151,0;-2.3574,-1.361,0;-.7909,-.4566,1.2013;-.7909,-.4566,-1.2013;-1.237,-.7142,-2.1654;-1.237,-.7142,2.1654; 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 1.0918 1.399 1.399 1.0931 1.5818 1.5818 1.0931 1.5818 1.5818 1.0918 1.399 1.399 1.0931 1.5818 1.0931 1.5818 1.0918 1.399 1.399 1.0931 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 120.8313 120.8313 118.3374 121.0555 116.3492 116.3501 114.0854 114.0838 121.0555 116.3492 116.3501 114.0854 114.0838 120.8313 120.8313 118.3374 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 120.8313 120.8313 118.3374 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0016 -146.0836 146.0851 -179.9975 33.9173 -33.914 -0.0016 146.0836 -146.0851 179.9975 -33.9173 33.914 -0.0015 148.4254 -148.4295 -0.0026 -0.0015 -148.4295 148.4254 -0.0026 0.0015 -148.4254 148.4295 0.0026 0.0015 148.4295 -148.4254 0.0026 146.0851 0.0016 -146.0836 -33.914 -179.9975 33.9173 -146.0851 -0.0016 146.0836 33.914 179.9975 -33.9173 -0.0015 148.4254 -148.4295 -0.0026 0.0015 -148.4254 148.4295 0.0026 -146.0836 146.0851 0.0016 33.9173 -33.914 -179.9975 146.0836 -146.0851 -0.0016 -33.9173 33.914 179.9975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00921 0.00921 0.00923 0.01322 0.01322 0.01562 0.01809 0.01809 0.01834 0.02111 0.02287 0.02650 0.02650 0.04183 0.04183 0.05301 0.05301 0.05797 0.05797 0.06099 0.06980 0.09817 0.09817 0.10044 0.10044 0.10291 0.14120 0.14120 0.14439 0.14842 0.19699 0.19699 0.23537 0.33058 0.35653 0.35653 0.35719 0.35722 0.35722 0.35770 0.36092 0.36092 0.36189 0.37972 0.37972 0.40717 0.40717 0.48778 Angle between quadratic step and forces= 41.62 degrees. 1 2 0.00026564 0.00000005 0.00000005 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 2.06326 2.64370 2.64370 2.06570 2.98917 2.98917 2.06570 2.98917 2.98917 2.06326 2.64370 2.64370 2.06570 2.98917 2.06570 2.98917 2.06326 2.64370 2.64370 2.06570 2.06570 2.10890 2.10890 2.06538 2.11282 2.03068 2.03069 1.99117 1.99114 2.11282 2.03068 2.03069 1.99117 1.99114 2.10890 2.10890 2.06538 2.03069 1.99114 2.11282 2.03068 1.99117 2.03069 1.99114 2.11282 2.03068 1.99117 2.10890 2.10890 2.06538 2.03068 1.99117 2.03069 1.99114 2.11282 2.03068 1.99117 2.03069 1.99114 2.11282 0.00003 -2.54964 2.54967 -3.14155 0.59197 -0.59191 -0.00003 2.54964 -2.54967 3.14155 -0.59197 0.59191 -0.00003 2.59051 -2.59058 -0.00005 -0.00003 -2.59058 2.59051 -0.00005 0.00003 -2.59051 2.59058 0.00005 0.00003 2.59058 -2.59051 0.00005 2.54967 0.00003 -2.54964 -0.59191 -3.14155 0.59197 -2.54967 -0.00003 2.54964 0.59191 3.14155 -0.59197 -0.00003 2.59051 -2.59058 -0.00005 0.00003 -2.59051 2.59058 0.00005 -2.54964 2.54967 0.00003 0.59197 -0.59191 -3.14155 2.54964 -2.54967 -0.00003 -0.59197 0.59191 3.14155 -0.00001 -0.00012 -0.00012 -0.00003 0.00009 0.00009 -0.00003 0.00009 0.00009 -0.00001 -0.00012 -0.00012 -0.00003 0.00009 -0.00003 0.00009 -0.00001 -0.00012 -0.00012 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00003 0.00003 -0.00003 -0.00000 -0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00025 -0.00025 -0.00007 0.00047 0.00047 -0.00007 0.00047 0.00047 -0.00003 -0.00025 -0.00025 -0.00007 0.00047 -0.00007 0.00047 -0.00003 -0.00025 -0.00025 -0.00007 -0.00007 -0.00010 -0.00010 0.00021 -0.00031 -0.00008 -0.00010 0.00029 0.00041 -0.00031 -0.00008 -0.00010 0.00029 0.00041 -0.00010 -0.00010 0.00021 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 -0.00010 0.00021 -0.00008 0.00029 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 0.00041 -0.00031 0.00009 0.00018 0.00023 -0.00015 -0.00006 -0.00000 -0.00009 -0.00018 -0.00023 0.00015 0.00006 0.00000 0.00003 -0.00007 0.00030 0.00021 0.00003 0.00030 -0.00007 0.00021 -0.00003 0.00007 -0.00030 -0.00021 -0.00003 -0.00030 0.00007 -0.00021 0.00023 0.00009 0.00018 -0.00000 -0.00015 -0.00006 -0.00023 -0.00009 -0.00018 0.00000 0.00015 0.00006 0.00003 -0.00007 0.00030 0.00021 -0.00003 0.00007 -0.00030 -0.00021 0.00018 0.00023 0.00009 -0.00006 -0.00000 -0.00015 -0.00018 -0.00023 -0.00009 0.00006 0.00000 0.00015 -0.00003 -0.00025 -0.00025 -0.00007 0.00047 0.00047 -0.00007 0.00047 0.00047 -0.00003 -0.00025 -0.00025 -0.00007 0.00047 -0.00007 0.00047 -0.00003 -0.00025 -0.00025 -0.00007 -0.00007 -0.00010 -0.00010 0.00021 -0.00031 -0.00008 -0.00010 0.00029 0.00041 -0.00031 -0.00008 -0.00010 0.00029 0.00041 -0.00010 -0.00010 0.00021 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 -0.00010 0.00021 -0.00008 0.00029 -0.00010 0.00041 -0.00031 -0.00008 0.00029 -0.00010 0.00041 -0.00031 0.00009 0.00018 0.00023 -0.00015 -0.00006 -0.00000 -0.00009 -0.00018 -0.00023 0.00015 0.00006 0.00000 0.00003 -0.00007 0.00030 0.00021 0.00003 0.00030 -0.00007 0.00021 -0.00003 0.00007 -0.00030 -0.00021 -0.00003 -0.00030 0.00007 -0.00021 0.00023 0.00009 0.00018 -0.00000 -0.00015 -0.00006 -0.00023 -0.00009 -0.00018 0.00000 0.00015 0.00006 0.00003 -0.00007 0.00030 0.00021 -0.00003 0.00007 -0.00030 -0.00021 0.00018 0.00023 0.00009 -0.00006 -0.00000 -0.00015 -0.00018 -0.00023 -0.00009 0.00006 0.00000 0.00015 2.06323 2.64344 2.64344 2.06563 2.98964 2.98964 2.06563 2.98964 2.98964 2.06323 2.64344 2.64344 2.06563 2.98964 2.06563 2.98964 2.06323 2.64344 2.64344 2.06563 2.06563 2.10880 2.10880 2.06559 2.11251 2.03060 2.03060 1.99145 1.99155 2.11251 2.03060 2.03060 1.99145 1.99155 2.10880 2.10880 2.06559 2.03060 1.99155 2.11251 2.03060 1.99145 2.03060 1.99155 2.11251 2.03060 1.99145 2.10880 2.10880 2.06559 2.03060 1.99145 2.03060 1.99155 2.11251 2.03060 1.99145 2.03060 1.99155 2.11251 0.00012 -2.54946 2.54990 3.14149 0.59191 -0.59192 -0.00012 2.54946 -2.54990 -3.14149 -0.59191 0.59192 0.00000 2.59045 -2.59028 0.00016 0.00000 -2.59028 2.59045 0.00016 -0.00000 -2.59045 2.59028 -0.00016 -0.00000 2.59028 -2.59045 -0.00016 2.54990 0.00012 -2.54946 -0.59192 3.14149 0.59191 -2.54990 -0.00012 2.54946 0.59192 -3.14149 -0.59191 0.00000 2.59045 -2.59028 0.00016 -0.00000 -2.59045 2.59028 -0.00016 -2.54946 2.54990 0.00012 0.59191 -0.59192 3.14149 2.54946 -2.54990 -0.00012 -0.59191 0.59192 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000036 0.000992 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.542422e-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 1.0918 1.399 1.399 1.0931 1.5818 1.5818 1.0931 1.5818 1.5818 1.0918 1.399 1.399 1.0931 1.5818 1.0931 1.5818 1.0918 1.399 1.399 1.0931 1.0931 -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 17 120.8313 120.8313 118.3374 121.0555 116.3492 116.3501 114.0854 114.0838 121.0555 116.3492 116.3501 114.0854 114.0838 120.8313 120.8313 118.3374 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 120.8313 120.8313 118.3374 116.3492 114.0854 116.3501 114.0838 121.0555 116.3492 114.0854 116.3501 114.0838 121.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0016 -146.0836 146.0851 180.0025 33.9173 -33.914 -0.0016 146.0836 -146.0851 -180.0025 -33.9173 33.914 -0.0015 148.4254 -148.4295 -0.0026 -0.0015 -148.4295 148.4254 -0.0026 0.0015 -148.4254 148.4295 0.0026 0.0015 148.4295 -148.4254 0.0026 146.0851 0.0016 -146.0836 -33.914 180.0025 33.9173 -146.0851 -0.0016 146.0836 33.914 -180.0025 -33.9173 -0.0015 148.4254 -148.4295 -0.0026 0.0015 -148.4254 148.4295 0.0026 -146.0836 146.0851 0.0016 33.9173 -33.914 180.0025 146.0836 -146.0851 -0.0016 -33.9173 33.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 105 75 A' A" 99 72 A' A" 171 288 180 31 31 436.1661063597 18 18 4 4.00e+00 60 F 0.000000 1.091828 0.000000 1.398985 2.171387 0.000000 1.398985 2.171387 2.402561 0.000000 2.174825 2.522466 3.405890 1.093122 0.000000 2.174825 2.522466 1.093122 3.405890 4.330867 0.000000 2.823675 3.808554 2.534498 2.534498 3.422819 3.422819 0.000000 3.808555 4.714777 3.488956 3.488956 4.245855 4.245855 1.091828 0.000000 2.534486 3.488941 1.581801 2.876525 3.938713 2.260153 1.398985 2.171387 0.000000 2.534486 3.488941 2.876525 1.581801 2.260153 3.938713 1.398985 2.171387 2.402561 0.000000 3.422782 4.245805 3.938703 2.260134 2.473974 4.987680 2.174825 2.522466 3.405890 1.093122 0.000000 3.422782 4.245805 2.260134 3.938703 4.987680 2.473974 2.174825 2.522466 1.093122 3.405890 4.330867 0.000000 2.823675 3.808555 2.534486 2.534486 3.422782 3.422782 2.823675 3.808554 2.534498 2.534498 3.422819 3.422819 0.000000 3.808554 4.714777 3.488941 3.488941 4.245805 4.245805 3.808555 4.714777 3.488956 3.488956 4.245855 4.245855 1.091828 0.000000 2.534498 3.488956 1.581801 2.876525 3.938703 2.260134 2.534486 3.488941 1.581801 2.876525 3.938713 2.260153 1.398985 2.171387 0.000000 2.534498 3.488956 2.876525 1.581801 2.260134 3.938703 2.534486 3.488941 2.876525 1.581801 2.260153 3.938713 1.398985 2.171387 2.402561 0.000000 3.422819 4.245855 3.938713 2.260153 2.473974 4.987680 3.422782 4.245805 3.938703 2.260134 2.473974 4.987680 2.174825 2.522466 3.405890 1.093122 0.000000 3.422819 4.245855 2.260153 3.938713 4.987680 2.473974 3.422782 4.245805 2.260134 3.938703 4.987680 2.473974 2.174825 2.522466 1.093122 3.405890 4.330867 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:-.8151,1.4118,0;-1.361,2.3574,0;-.4566,.7909,1.2013;-.4566,.7909,-1.2013;-.7142,1.237,-2.1654;-.7142,1.237,2.1654;1.6302,0,0;2.7221,0,0;.9133,0,1.2013;.9133,0,-1.2013;1.4284,0,-2.1654;1.4284,0,2.1654;-.8151,-1.4118,0;-1.3611,-2.3574,0;-.4566,-.7909,1.2013;-.4566,-.7909,-1.2013;-.7142,-1.237,-2.1654;-.7142,-1.237,2.1654; 2.6533550 2.2215429 2.2215429 (A")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(A')|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E")|(E")|(A')|(E")|(E")|(E')|(E') 1 -347.499813727 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=162305746. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.89D-14 6.67D-09 XBig12= 1.10D+02 7.38D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.89D-14 6.67D-09 XBig12= 3.69D+01 1.53D+00. 15 vectors produced by pass 2 Test12= 2.89D-14 6.67D-09 XBig12= 4.17D+00 4.82D-01. 15 vectors produced by pass 3 Test12= 2.89D-14 6.67D-09 XBig12= 1.21D-01 7.40D-02. 15 vectors produced by pass 4 Test12= 2.89D-14 6.67D-09 XBig12= 3.27D-03 1.03D-02. 15 vectors produced by pass 5 Test12= 2.89D-14 6.67D-09 XBig12= 3.97D-05 1.19D-03. 15 vectors produced by pass 6 Test12= 2.89D-14 6.67D-09 XBig12= 5.45D-07 1.20D-04. 12 vectors produced by pass 7 Test12= 2.89D-14 6.67D-09 XBig12= 7.43D-09 1.86D-05. 4 vectors produced by pass 8 Test12= 2.89D-14 6.67D-09 XBig12= 8.16D-11 2.18D-06. 3 vectors produced by pass 9 Test12= 2.89D-14 6.67D-09 XBig12= 3.94D-13 1.32D-07. 1 vectors produced by pass 10 Test12= 2.89D-14 6.67D-09 XBig12= 2.21D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 125 with 15 vectors. Isotropic polarizability for W= 0.000000 82.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT761.300S Fri Mar 1 00:40:35 2024 -10.47206 -10.47205 -10.47199 -10.47199 -10.47195 -10.47195 -10.45409 -10.45409 -10.45401 -1.13218 -1.03806 -0.96399 -0.96399 -0.85639 -0.81955 -0.81955 -0.75156 -0.69658 -0.68950 -0.68950 -0.66172 -0.64964 -0.64964 -0.57776 -0.56958 -0.56958 -0.56532 -0.56532 -0.50952 -0.50952 -0.41027 -0.23723 -0.23723 -0.12805 -0.09481 -0.08769 -0.06576 -0.06576 -0.03487 -0.03487 -0.03310 -0.00167 -0.00167 0.03149 0.03149 0.04588 0.04788 0.04788 0.05025 0.06615 0.15712 0.17250 0.17250 0.20846 0.22538 0.22749 0.22749 0.28987 0.29129 0.29129 0.31678 0.31678 0.33962 0.33962 0.35571 0.35571 0.36899 0.38216 0.38216 0.40068 0.42175 0.43189 0.43189 0.43627 0.43627 0.46420 0.47422 0.49445 0.49445 0.52541 0.54244 0.54917 0.54917 0.55209 0.57017 0.58362 0.58362 0.59324 0.59324 0.64826 0.64826 0.76938 0.76938 0.83907 0.83907 0.88582 0.95535 1.06171 1.06171 1.10474 1.11990 1.24140 1.26561 1.26561 1.26747 1.26747 1.36576 1.38759 1.38759 1.38957 1.38957 1.44429 1.47399 1.47399 1.55341 1.56019 1.56019 1.57178 1.57178 1.57560 1.59365 1.65923 1.67543 1.67543 1.72231 1.72520 1.73242 1.73242 1.75752 1.75752 1.76422 1.76422 1.77968 1.80771 1.82578 1.86540 1.86540 1.93716 1.93716 1.96669 1.96669 2.03440 2.06737 2.06737 2.16718 2.16718 2.17777 2.17777 2.28228 2.28228 2.28276 2.29318 2.39302 2.43100 2.43100 2.46857 2.47481 2.48749 2.48749 2.54574 2.60350 2.60916 2.60916 2.61539 2.65932 2.65932 2.78855 2.86984 2.86984 3.11122 3.11122 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 0.247172 0.100487 -0.127829 -0.127829 0.120666 0.120666 0.247172 0.100487 -0.127829 -0.127829 0.120666 0.120666 0.247172 0.100487 -0.127829 -0.127829 0.120666 0.120666 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 0.347659 -0.007163 -0.007163 0.347659 -0.007163 -0.007163 0.347659 -0.007163 -0.007163 0.99881 80.282 -0.000 80.394 0.000 -0.000 87.982 143.259 0.000 143.259 0.000 0.000 149.021 -0.1252 -0.1252 -0.1252 9.0538 34.8316 34.8316 372.7114 452.6980 452.6980 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"|A'|E'|E'|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'|E"|E"|A'|A"|E'|E'|A' 372.7114 452.6846 452.6846 488.8406 488.8406 559.3494 559.3494 593.8179 595.2857 595.2857 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