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)] RtHCTHhyb def2SVP FOpt # opt=(maxcyc=15,gdiis) freq tHCTHhyb/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/tHCTHhyb/B_SVP.log # opt=(maxcyc=15,gdiis) freq tHCTHhyb/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=-32/1,2,3 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=-32/1,2,3 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 3 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01864 0.01901 0.02228 0.02228 0.02228 0.02605 0.02605 0.02630 0.02630 0.02683 0.02857 0.02857 0.02960 0.09257 0.09257 0.09510 0.09636 0.09636 0.10695 0.10695 0.12300 0.13860 0.13860 0.16000 0.16000 0.16000 0.20702 0.21189 0.21189 0.21766 0.21766 0.23502 0.25506 0.35676 0.35886 0.35886 0.36064 0.36064 0.36064 0.36064 0.36064 0.36483 0.40502 0.40502 0.44692 0.44948 0.44948 0.52118 1 2 0.00029849 0.00000014 0.00000016 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 2.06604 2.65718 2.65718 2.06663 3.02754 3.02754 2.06663 3.02754 3.02754 2.06604 2.65718 2.65718 2.06663 3.02754 2.06663 3.02754 2.06604 2.65718 2.65718 2.06663 2.06663 2.10755 2.10755 2.06808 2.11321 2.02957 2.02955 1.99196 1.99195 2.11321 2.02957 2.02955 1.99196 1.99195 2.10755 2.10755 2.06808 2.02955 1.99195 2.11321 2.02957 1.99196 2.02955 1.99195 2.11321 2.02957 1.99196 2.10755 2.10755 2.06808 2.02957 1.99196 2.02955 1.99195 2.11321 2.02957 1.99196 2.02955 1.99195 2.11321 0.00001 -2.55004 2.55001 3.14158 0.59153 -0.59161 -0.00001 2.55004 -2.55001 -3.14158 -0.59153 0.59161 0.00003 2.59082 -2.59080 -0.00001 0.00003 -2.59080 2.59082 -0.00001 -0.00003 -2.59082 2.59080 0.00001 -0.00003 2.59080 -2.59082 0.00001 2.55001 0.00001 -2.55004 -0.59161 3.14158 0.59153 -2.55001 -0.00001 2.55004 0.59161 -3.14158 -0.59153 0.00003 2.59082 -2.59080 -0.00001 -0.00003 -2.59082 2.59080 0.00001 -2.55004 2.55001 0.00001 0.59153 -0.59161 3.14158 2.55004 -2.55001 -0.00001 -0.59153 0.59161 -3.14158 -0.00008 0.00013 0.00013 -0.00002 -0.00024 -0.00024 -0.00002 -0.00024 -0.00024 -0.00008 0.00013 0.00013 -0.00002 -0.00024 -0.00002 -0.00024 -0.00008 0.00013 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00003 0.00000 -0.00000 0.00003 -0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00015 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00015 -0.00010 -0.00010 -0.00010 -0.00008 -0.00010 -0.00008 -0.00015 -0.00010 -0.00010 -0.00010 -0.00010 0.00014 0.00014 -0.00028 -0.00031 0.00012 0.00011 0.00014 0.00014 -0.00031 0.00012 0.00011 0.00014 0.00014 0.00014 0.00014 -0.00028 0.00011 0.00014 -0.00031 0.00012 0.00014 0.00011 0.00014 -0.00031 0.00012 0.00014 0.00014 0.00014 -0.00028 0.00012 0.00014 0.00011 0.00014 -0.00031 0.00012 0.00014 0.00011 0.00014 -0.00031 -0.00000 0.00003 -0.00005 -0.00000 0.00003 -0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00005 0.00001 -0.00019 0.00019 -0.00001 0.00001 0.00019 -0.00019 -0.00001 -0.00001 0.00019 -0.00019 0.00001 -0.00001 -0.00019 0.00019 0.00001 -0.00005 -0.00000 0.00003 -0.00005 -0.00000 0.00003 0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00001 -0.00019 0.00019 -0.00001 -0.00001 0.00019 -0.00019 0.00001 0.00003 -0.00005 -0.00000 0.00003 -0.00005 -0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00021 0.00036 0.00036 0.00001 -0.00105 -0.00105 0.00001 -0.00105 -0.00105 -0.00021 0.00036 0.00036 0.00001 -0.00105 0.00001 -0.00105 -0.00021 0.00036 0.00036 0.00001 0.00001 -0.00008 -0.00008 0.00015 -0.00053 -0.00007 -0.00005 0.00050 0.00051 -0.00053 -0.00007 -0.00005 0.00050 0.00051 -0.00008 -0.00008 0.00015 -0.00005 0.00051 -0.00053 -0.00007 0.00050 -0.00005 0.00051 -0.00053 -0.00007 0.00050 -0.00008 -0.00008 0.00015 -0.00007 0.00050 -0.00005 0.00051 -0.00053 -0.00007 0.00050 -0.00005 0.00051 -0.00053 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00006 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00033 0.00030 0.00001 -0.00003 0.00030 -0.00033 0.00001 0.00003 0.00033 -0.00030 -0.00001 0.00003 -0.00030 0.00033 -0.00001 0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00006 -0.00001 -0.00001 -0.00003 -0.00033 0.00030 0.00001 0.00003 0.00033 -0.00030 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00006 -0.00001 -0.00036 0.00026 0.00026 -0.00010 -0.00112 -0.00112 -0.00010 -0.00112 -0.00112 -0.00036 0.00026 0.00026 -0.00010 -0.00112 -0.00010 -0.00112 -0.00036 0.00026 0.00026 -0.00010 -0.00010 0.00006 0.00006 -0.00012 -0.00084 0.00004 0.00006 0.00065 0.00065 -0.00084 0.00004 0.00006 0.00065 0.00065 0.00006 0.00006 -0.00012 0.00006 0.00065 -0.00084 0.00004 0.00065 0.00006 0.00065 -0.00084 0.00004 0.00065 0.00006 0.00006 -0.00012 0.00004 0.00065 0.00006 0.00065 -0.00084 0.00004 0.00065 0.00006 0.00065 -0.00084 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00051 0.00049 0.00000 -0.00002 0.00049 -0.00051 0.00000 0.00002 0.00051 -0.00049 -0.00000 0.00002 -0.00049 0.00051 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00051 0.00049 0.00000 0.00002 0.00051 -0.00049 -0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 2.06568 2.65744 2.65744 2.06653 3.02642 3.02642 2.06653 3.02642 3.02642 2.06568 2.65744 2.65744 2.06653 3.02642 2.06653 3.02642 2.06568 2.65744 2.65744 2.06653 2.06653 2.10761 2.10761 2.06796 2.11238 2.02962 2.02961 1.99260 1.99260 2.11238 2.02962 2.02961 1.99260 1.99260 2.10761 2.10761 2.06796 2.02961 1.99260 2.11238 2.02962 1.99260 2.02961 1.99260 2.11238 2.02962 1.99260 2.10761 2.10761 2.06796 2.02962 1.99260 2.02961 1.99260 2.11238 2.02962 1.99260 2.02961 1.99260 2.11238 -0.00000 -2.55003 2.54999 -3.14159 0.59157 -0.59160 0.00000 2.55003 -2.54999 3.14159 -0.59157 0.59160 0.00001 2.59031 -2.59031 -0.00001 0.00001 -2.59031 2.59031 -0.00001 -0.00001 -2.59031 2.59031 0.00001 -0.00001 2.59031 -2.59031 0.00001 2.54999 -0.00000 -2.55003 -0.59160 -3.14159 0.59157 -2.54999 0.00000 2.55003 0.59160 3.14159 -0.59157 0.00001 2.59031 -2.59031 -0.00001 -0.00001 -2.59031 2.59031 0.00001 -2.55003 2.54999 -0.00000 0.59157 -0.59160 -3.14159 2.55003 -2.54999 0.00000 -0.59157 0.59160 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000067 0.000732 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.429775e-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 1.0933 1.4061 1.4061 1.0936 1.6021 1.6021 1.0936 1.6021 1.6021 1.0933 1.4061 1.4061 1.0936 1.6021 1.0936 1.6021 1.0933 1.4061 1.4061 1.0936 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 17 120.7538 120.7538 118.4925 121.0781 116.2859 116.2847 114.1308 114.1303 121.0781 116.2859 116.2847 114.1308 114.1303 120.7538 120.7538 118.4925 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 120.7538 120.7538 118.4925 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0.0007 -146.1067 146.1048 -180.0006 33.892 -33.8965 -0.0007 146.1067 -146.1048 180.0006 -33.892 33.8965 0.002 148.4433 -148.4422 -0.0008 0.002 -148.4422 148.4433 -0.0008 -0.002 -148.4433 148.4422 0.0008 -0.002 148.4422 -148.4433 0.0008 146.1048 0.0007 -146.1067 -33.8965 -180.0006 33.892 -146.1048 -0.0007 146.1067 33.8965 180.0006 -33.892 0.002 148.4433 -148.4422 -0.0008 -0.002 -148.4433 148.4422 0.0008 -146.1067 146.1048 0.0007 33.892 -33.8965 -180.0006 146.1067 -146.1048 -0.0007 -33.892 33.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.33498 -10.33496 -10.33493 -10.33493 -10.33489 -10.33489 -10.31313 -10.31313 -10.31307 -1.10450 -1.00998 -0.94195 -0.94195 -0.83387 -0.80078 -0.80078 -0.73492 -0.67575 -0.67296 -0.67296 -0.64390 -0.63645 -0.63645 -0.56066 -0.55560 -0.55560 -0.54791 -0.54791 -0.49187 -0.49187 -0.39911 -0.24871 -0.24871 -0.12323 -0.10868 -0.07768 -0.05791 -0.05791 -0.04022 -0.04022 -0.02877 0.00693 0.00693 0.03288 0.03340 0.03340 0.03917 0.03917 0.05406 0.06413 0.14840 0.17188 0.17188 0.19716 0.22477 0.22477 0.23011 0.28747 0.28747 0.29243 0.31011 0.31011 0.34375 0.34375 0.34946 0.34946 0.38998 0.39530 0.39530 0.39606 0.45571 0.45571 0.45700 0.45910 0.47291 0.47291 0.50108 0.52263 0.52263 0.53292 0.54206 0.55471 0.55471 0.57438 0.57598 0.58231 0.58231 0.59497 0.59497 0.64472 0.64472 0.77471 0.77471 0.85034 0.85034 0.91989 0.96041 1.09183 1.09183 1.11914 1.12122 1.26163 1.26932 1.26932 1.29758 1.29758 1.38719 1.39923 1.39923 1.40810 1.40810 1.47087 1.48616 1.48616 1.58640 1.59022 1.59022 1.59482 1.59482 1.60394 1.60603 1.65884 1.69234 1.69234 1.72750 1.74485 1.74485 1.75638 1.76508 1.76508 1.76750 1.76750 1.80114 1.80232 1.85093 1.88100 1.88100 1.94064 1.94064 1.97612 1.97612 2.03359 2.06577 2.06577 2.17890 2.17890 2.18793 2.18793 2.29077 2.29540 2.29744 2.29744 2.38830 2.44442 2.44442 2.47814 2.56317 2.56390 2.56390 2.60688 2.61447 2.61447 2.62082 2.63524 2.73757 2.73757 2.88928 2.88928 2.90835 3.23542 3.23542 1-A'. -0.0000 0.0000 0.0000 0.0000 -42.6814 -42.6814 -34.8588 0.0000 0.0000 0.0000 -2.6076 -2.6076 5.2151 0.0000 0.0000 0.0000 -15.6574 -0.0000 0.0000 15.6574 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -267.5219 -267.5219 -322.5960 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -89.1740 -104.7510 -104.7510 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:0,1.644,0;0,2.7373,0;0,.925,1.2084;0,.925,-1.2084;0,1.4412,-2.1725;0,1.4412,2.1725;1.4237,-.822,0;2.3706,-1.3686,0;.801,-.4625,1.2084;.801,-.4625,-1.2084;1.2481,-.7206,-2.1725;1.2481,-.7206,2.1725;-1.4237,-.822,0;-2.3706,-1.3687,0;-.8011,-.4625,1.2084;-.8011,-.4625,-1.2084;-1.2481,-.7206,-2.1725;-1.2481,-.7206,2.1725; 0.000000 1.093301 0.000000 1.406119 2.178230 0.000000 1.406119 2.178230 2.416761 0.000000 2.181914 2.529708 3.420041 1.093612 0.000000 2.181914 2.529708 1.093612 3.420041 4.344943 0.000000 2.847484 3.833487 2.557167 2.557167 3.445116 3.445116 0.000000 3.833486 4.741137 3.512894 3.512894 4.270195 4.270195 1.093301 0.000000 2.557184 3.512915 1.602108 2.899566 3.961818 2.279323 1.406119 2.178230 0.000000 2.557184 3.512915 2.899566 1.602108 2.279323 3.961818 1.406119 2.178230 2.416761 0.000000 3.445128 4.270212 3.961815 2.279317 2.496281 5.010983 2.181914 2.529708 3.420041 1.093612 0.000000 3.445128 4.270212 2.279317 3.961815 5.010983 2.496281 2.181914 2.529708 1.093612 3.420041 4.344943 0.000000 2.847484 3.833486 2.557184 2.557184 3.445128 3.445128 2.847484 3.833487 2.557167 2.557167 3.445116 3.445116 0.000000 3.833487 4.741137 3.512915 3.512915 4.270212 4.270212 3.833486 4.741137 3.512894 3.512894 4.270195 4.270195 1.093301 0.000000 2.557167 3.512894 1.602108 2.899566 3.961815 2.279317 2.557184 3.512915 1.602108 2.899566 3.961818 2.279323 1.406119 2.178230 0.000000 2.557167 3.512894 2.899566 1.602108 2.279317 3.961815 2.557184 3.512915 2.899566 1.602108 2.279323 3.961818 1.406119 2.178230 2.416761 0.000000 3.445116 4.270195 3.961818 2.279323 2.496281 5.010983 3.445128 4.270212 3.961815 2.279317 2.496281 5.010983 2.181914 2.529708 3.420041 1.093612 0.000000 3.445116 4.270195 2.279323 3.961818 5.010983 2.496281 3.445128 4.270212 2.279317 3.961815 5.010983 2.496281 2.181914 2.529708 1.093612 3.420041 4.344943 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:.822,1.4238,0;1.3686,2.3706,0;.4625,.8011,1.2084;.4625,.8011,-1.2084;.7206,1.2481,-2.1725;.7206,1.2481,2.1725;.822,-1.4237,0;1.3687,-2.3705,0;.4625,-.8011,1.2084;.4625,-.8011,-1.2084;.7206,-1.2481,-2.1725;.7206,-1.2481,2.1725;-1.644,0,0;-2.7373,0,0;-.925,0,1.2084;-.925,0,-1.2084;-1.4412,0,-2.1725;-1.4412,0,2.1725; 2.6035086 2.1903488 2.1903488 = 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 -0.000001370 0.008824011 -0.000000000 0.000000235 0.008843946 -0.000000000 -0.000007447 -0.006460482 0.003918962 -0.000007447 -0.006460482 -0.003918962 -0.000000727 0.005117650 -0.008539538 -0.000000727 0.005117650 0.008539538 0.007642502 -0.004410819 -0.000000000 0.007658964 -0.004422176 -0.000000000 -0.005591218 0.003236690 0.003918962 -0.005591218 0.003236690 -0.003918962 0.004432378 -0.002558195 -0.008539538 0.004432378 -0.002558195 0.008539538 -0.007641133 -0.004413192 0.000000000 -0.007659199 -0.004421769 0.000000000 0.005598665 0.003223792 0.003918962 0.005598665 0.003223792 -0.003918962 -0.004431651 -0.002559454 -0.008539538 -0.004431651 -0.002559454 0.008539538 0.008843946 0.005101737 7 -347.723791231 PT412.400S Fri Mar 1 01:06:16 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 0.244982 0.081048 -0.100929 -0.100929 0.104581 0.104581 0.244982 0.081048 -0.100929 -0.100929 0.104581 0.104581 0.244982 0.081048 -0.100929 -0.100929 0.104581 0.104581 1.00000 -10.33780 -10.33779 -10.33777 -10.33777 -10.33773 -10.33773 -10.31761 -10.31761 -10.31755 -1.09515 -1.00391 -0.93560 -0.93560 -0.82885 -0.79560 -0.79560 -0.72765 -0.67045 -0.66995 -0.66995 -0.63847 -0.63089 -0.63089 -0.55988 -0.55116 -0.55116 -0.54433 -0.54433 -0.48968 -0.48968 -0.39683 -0.25147 -0.25147 -0.12541 -0.11036 -0.07981 -0.06001 -0.06001 -0.04410 -0.04410 -0.03284 0.00202 0.00202 0.02600 0.02986 0.02986 0.03562 0.03562 0.04910 0.05700 0.15192 0.16916 0.16916 0.20056 0.21601 0.21601 0.22646 0.28244 0.28244 0.29157 0.30964 0.30964 0.34051 0.34051 0.34626 0.34626 0.37941 0.38862 0.38862 0.39943 0.45178 0.45263 0.45263 0.45791 0.46716 0.46716 0.49386 0.51389 0.51389 0.53009 0.53888 0.55221 0.55221 0.56620 0.56714 0.57680 0.57680 0.58902 0.58902 0.64104 0.64104 0.77003 0.77003 0.84736 0.84736 0.91574 0.95522 1.08015 1.08015 1.11506 1.11733 1.25481 1.26266 1.26266 1.28797 1.28797 1.37693 1.39383 1.39383 1.39626 1.39626 1.46065 1.48210 1.48210 1.57966 1.57966 1.58203 1.58286 1.58847 1.58847 1.59628 1.64550 1.68505 1.68505 1.72056 1.73650 1.73762 1.73762 1.74790 1.74790 1.75479 1.75479 1.78258 1.79273 1.83866 1.86952 1.86952 1.91857 1.91857 1.95865 1.95865 2.01090 2.05645 2.05645 2.16309 2.16309 2.17242 2.17242 2.26715 2.26906 2.26906 2.27610 2.37576 2.41950 2.41950 2.45045 2.53958 2.53958 2.54113 2.57424 2.58185 2.58185 2.59497 2.60174 2.70989 2.70989 2.84873 2.84873 2.86967 3.18598 3.18598 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 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0000 0.0000 -42.6398 -42.6398 -34.7517 0.0000 -0.0000 -0.0000 -2.6294 -2.6294 5.2587 0.0000 -0.0000 -0.0000 -16.4433 0.0008 -0.0000 16.4433 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -271.5331 -271.5331 -327.9131 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -90.5110 -106.6693 -106.6693 -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")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(A')|(A')|(E")|(E")|(E')|(E')|(A")|(E")|(E")|(E')|(E')|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A")|(E")|(E")|(E')|(E')|(E')|(E')|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(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')|(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')|(E')|(E')|(A')|(A')|(E")|(E")|(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')|(E')|(E')|(A")|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') (A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(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' -347.7237912 2.844E-9 2.063E-4 -1.9548673,-1.9548673,3.9097346,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. 0.000004505 0.000228970 -0.000000000 -0.000000145 -0.000084123 0.000000000 -0.000004036 -0.000561911 0.000165339 -0.000004036 -0.000561911 -0.000165339 0.000000150 0.000080936 0.000060457 0.000000150 0.000080936 -0.000060457 0.000196042 -0.000118386 0.000000000 -0.000072780 0.000042187 0.000000000 -0.000484611 0.000284451 0.000165339 -0.000484611 0.000284451 -0.000165339 0.000070018 -0.000040598 0.000060457 0.000070018 -0.000040598 -0.000060457 -0.000200546 -0.000110584 -0.000000000 0.000072925 0.000041935 -0.000000000 0.000488647 0.000277460 0.000165339 0.000488647 0.000277460 -0.000165339 -0.000070167 -0.000040338 0.000060457 -0.000070167 -0.000040338 -0.000060457 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:0,1.644,0;0,2.7373,0;0,.925,1.2084;0,.925,-1.2084;0,1.4412,-2.1725;0,1.4412,2.1725;1.4237,-.822,0;2.3706,-1.3686,0;.801,-.4625,1.2084;.801,-.4625,-1.2084;1.2481,-.7206,-2.1725;1.2481,-.7206,2.1725;-1.4237,-.822,0;-2.3706,-1.3687,0;-.8011,-.4625,1.2084;-.8011,-.4625,-1.2084;-1.2481,-.7206,-2.1725;-1.2481,-.7206,2.1725; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RtHCTHhyb def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RtHCTHhyb/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:0,1.644,0;0,2.7373,0;0,.925,1.2084;0,.925,-1.2084;0,1.4412,-2.1725;0,1.4412,2.1725;1.4237,-.822,0;2.3706,-1.3686,0;.801,-.4625,1.2084;.801,-.4625,-1.2084;1.2481,-.7206,-2.1725;1.2481,-.7206,2.1725;-1.4237,-.822,0;-2.3706,-1.3687,0;-.8011,-.4625,1.2084;-.8011,-.4625,-1.2084;-1.2481,-.7206,-2.1725;-1.2481,-.7206,2.1725; 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 1.0933 1.4061 1.4061 1.0936 1.6021 1.6021 1.0936 1.6021 1.6021 1.0933 1.4061 1.4061 1.0936 1.6021 1.0936 1.6021 1.0933 1.4061 1.4061 1.0936 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 120.7538 120.7538 118.4925 121.0781 116.2859 116.2847 114.1308 114.1303 121.0781 116.2859 116.2847 114.1308 114.1303 120.7538 120.7538 118.4925 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 120.7538 120.7538 118.4925 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0007 -146.1067 146.1048 179.9994 33.892 -33.8965 -0.0007 146.1067 -146.1048 -179.9994 -33.892 33.8965 0.002 148.4433 -148.4422 -0.0008 0.002 -148.4422 148.4433 -0.0008 -0.002 -148.4433 148.4422 0.0008 -0.002 148.4422 -148.4433 0.0008 146.1048 0.0007 -146.1067 -33.8965 179.9994 33.892 -146.1048 -0.0007 146.1067 33.8965 -179.9994 -33.892 0.002 148.4433 -148.4422 -0.0008 -0.002 -148.4433 148.4422 0.0008 -146.1067 146.1048 0.0007 33.892 -33.8965 179.9994 146.1067 -146.1048 -0.0007 -33.892 33.8965 -179.9994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00845 0.00845 0.00881 0.00881 0.00914 0.01589 0.01725 0.01725 0.01864 0.02102 0.02324 0.02604 0.02604 0.03357 0.03357 0.05441 0.05441 0.05852 0.05852 0.06160 0.07174 0.09548 0.09548 0.10360 0.10360 0.10638 0.14086 0.14119 0.14137 0.14137 0.18450 0.18450 0.22675 0.31989 0.35682 0.35682 0.35891 0.35891 0.35964 0.35996 0.36006 0.36006 0.36164 0.36899 0.36899 0.39313 0.39313 0.47089 Angle between quadratic step and forces= 31.84 degrees. 1 2 0.00041522 0.00000029 0.00000032 0.00000009 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 2.06604 2.65718 2.65718 2.06663 3.02754 3.02754 2.06663 3.02754 3.02754 2.06604 2.65718 2.65718 2.06663 3.02754 2.06663 3.02754 2.06604 2.65718 2.65718 2.06663 2.06663 2.10755 2.10755 2.06808 2.11321 2.02957 2.02955 1.99196 1.99195 2.11321 2.02957 2.02955 1.99196 1.99195 2.10755 2.10755 2.06808 2.02955 1.99195 2.11321 2.02957 1.99196 2.02955 1.99195 2.11321 2.02957 1.99196 2.10755 2.10755 2.06808 2.02957 1.99196 2.02955 1.99195 2.11321 2.02957 1.99196 2.02955 1.99195 2.11321 0.00001 -2.55004 2.55001 3.14158 0.59153 -0.59161 -0.00001 2.55004 -2.55001 -3.14158 -0.59153 0.59161 0.00003 2.59082 -2.59080 -0.00001 0.00003 -2.59080 2.59082 -0.00001 -0.00003 -2.59082 2.59080 0.00001 -0.00003 2.59080 -2.59082 0.00001 2.55001 0.00001 -2.55004 -0.59161 3.14158 0.59153 -2.55001 -0.00001 2.55004 0.59161 -3.14158 -0.59153 0.00003 2.59082 -2.59080 -0.00001 -0.00003 -2.59082 2.59080 0.00001 -2.55004 2.55001 0.00001 0.59153 -0.59161 3.14158 2.55004 -2.55001 -0.00001 -0.59153 0.59161 -3.14158 -0.00008 0.00013 0.00013 -0.00002 -0.00024 -0.00024 -0.00002 -0.00024 -0.00024 -0.00008 0.00013 0.00013 -0.00002 -0.00024 -0.00002 -0.00024 -0.00008 0.00013 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00003 0.00000 -0.00000 0.00003 -0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00026 0.00045 0.00045 -0.00001 -0.00157 -0.00157 -0.00001 -0.00157 -0.00157 -0.00026 0.00045 0.00045 -0.00001 -0.00157 -0.00001 -0.00157 -0.00026 0.00045 0.00045 -0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00118 0.00002 0.00005 0.00095 0.00096 -0.00118 0.00002 0.00005 0.00095 0.00096 0.00004 0.00004 -0.00008 0.00005 0.00096 -0.00118 0.00002 0.00095 0.00005 0.00096 -0.00118 0.00002 0.00095 0.00004 0.00004 -0.00008 0.00002 0.00095 0.00005 0.00096 -0.00118 0.00002 0.00095 0.00005 0.00096 -0.00118 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00003 -0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00072 0.00070 0.00001 -0.00003 0.00070 -0.00072 0.00001 0.00003 0.00072 -0.00070 -0.00001 0.00003 -0.00070 0.00072 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00005 -0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00072 0.00070 0.00001 0.00003 0.00072 -0.00070 -0.00001 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00003 -0.00000 0.00001 -0.00005 -0.00003 -0.00001 -0.00026 0.00045 0.00045 -0.00001 -0.00157 -0.00157 -0.00001 -0.00157 -0.00157 -0.00026 0.00045 0.00045 -0.00001 -0.00157 -0.00001 -0.00157 -0.00026 0.00045 0.00045 -0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00118 0.00002 0.00004 0.00095 0.00096 -0.00118 0.00002 0.00004 0.00095 0.00096 0.00004 0.00004 -0.00008 0.00004 0.00096 -0.00118 0.00002 0.00095 0.00004 0.00096 -0.00118 0.00002 0.00095 0.00004 0.00004 -0.00008 0.00002 0.00095 0.00004 0.00096 -0.00118 0.00002 0.00095 0.00004 0.00096 -0.00118 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00003 -0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00072 0.00070 0.00001 -0.00003 0.00070 -0.00072 0.00001 0.00003 0.00072 -0.00070 -0.00001 0.00003 -0.00070 0.00072 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00005 -0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00072 0.00070 0.00001 0.00003 0.00072 -0.00070 -0.00001 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00003 -0.00000 0.00001 -0.00005 -0.00003 -0.00001 2.06578 2.65763 2.65763 2.06661 3.02598 3.02598 2.06661 3.02598 3.02598 2.06578 2.65763 2.65763 2.06661 3.02598 2.06661 3.02598 2.06578 2.65763 2.65763 2.06661 2.06661 2.10759 2.10759 2.06800 2.11203 2.02960 2.02960 1.99291 1.99291 2.11203 2.02960 2.02960 1.99291 1.99291 2.10759 2.10759 2.06800 2.02960 1.99291 2.11203 2.02960 1.99291 2.02960 1.99291 2.11203 2.02960 1.99291 2.10759 2.10759 2.06800 2.02960 1.99291 2.02960 1.99291 2.11203 2.02960 1.99291 2.02960 1.99291 2.11203 -0.00000 -2.55001 2.55001 -3.14159 0.59158 -0.59158 0.00000 2.55001 -2.55001 3.14159 -0.59158 0.59158 0.00000 2.59010 -2.59010 -0.00000 0.00000 -2.59010 2.59010 -0.00000 -0.00000 -2.59010 2.59010 0.00000 0.00000 2.59010 -2.59010 0.00000 2.55001 -0.00000 -2.55001 -0.59158 -3.14159 0.59158 -2.55001 0.00000 2.55001 0.59158 3.14159 -0.59158 0.00000 2.59010 -2.59010 -0.00000 -0.00000 -2.59010 2.59010 0.00000 -2.55001 2.55001 -0.00000 0.59158 -0.59158 -3.14159 2.55001 -2.55001 0.00000 -0.59158 0.59158 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000067 0.001167 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.022004e-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 1.0933 1.4061 1.4061 1.0936 1.6021 1.6021 1.0936 1.6021 1.6021 1.0933 1.4061 1.4061 1.0936 1.6021 1.0936 1.6021 1.0933 1.4061 1.4061 1.0936 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 17 120.7538 120.7538 118.4925 121.0781 116.2859 116.2847 114.1308 114.1303 121.0781 116.2859 116.2847 114.1308 114.1303 120.7538 120.7538 118.4925 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 120.7538 120.7538 118.4925 116.2859 114.1308 116.2847 114.1303 121.0781 116.2859 114.1308 116.2847 114.1303 121.0781 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0.0007 -146.1067 146.1048 -180.0006 33.892 -33.8965 -0.0007 146.1067 -146.1048 180.0006 -33.892 33.8965 0.002 148.4433 -148.4422 -0.0008 0.002 -148.4422 148.4433 -0.0008 -0.002 -148.4433 148.4422 0.0008 -0.002 148.4422 -148.4433 0.0008 146.1048 0.0007 -146.1067 -33.8965 -180.0006 33.892 -146.1048 -0.0007 146.1067 33.8965 180.0006 -33.892 0.002 148.4433 -148.4422 -0.0008 -0.002 -148.4433 148.4422 0.0008 -146.1067 146.1048 0.0007 33.892 -33.8965 -180.0006 146.1067 -146.1048 -0.0007 -33.892 33.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 432.9050546569 18 18 4 4.00e+00 60 F 0.000000 1.093301 0.000000 1.406119 2.178230 0.000000 1.406119 2.178230 2.416761 0.000000 2.181914 2.529708 3.420041 1.093612 0.000000 2.181914 2.529708 1.093612 3.420041 4.344943 0.000000 2.847484 3.833487 2.557167 2.557167 3.445116 3.445116 0.000000 3.833486 4.741137 3.512894 3.512894 4.270195 4.270195 1.093301 0.000000 2.557184 3.512915 1.602108 2.899566 3.961818 2.279323 1.406119 2.178230 0.000000 2.557184 3.512915 2.899566 1.602108 2.279323 3.961818 1.406119 2.178230 2.416761 0.000000 3.445128 4.270212 3.961815 2.279317 2.496281 5.010983 2.181914 2.529708 3.420041 1.093612 0.000000 3.445128 4.270212 2.279317 3.961815 5.010983 2.496281 2.181914 2.529708 1.093612 3.420041 4.344943 0.000000 2.847484 3.833486 2.557184 2.557184 3.445128 3.445128 2.847484 3.833487 2.557167 2.557167 3.445116 3.445116 0.000000 3.833487 4.741137 3.512915 3.512915 4.270212 4.270212 3.833486 4.741137 3.512894 3.512894 4.270195 4.270195 1.093301 0.000000 2.557167 3.512894 1.602108 2.899566 3.961815 2.279317 2.557184 3.512915 1.602108 2.899566 3.961818 2.279323 1.406119 2.178230 0.000000 2.557167 3.512894 2.899566 1.602108 2.279317 3.961815 2.557184 3.512915 2.899566 1.602108 2.279323 3.961818 1.406119 2.178230 2.416761 0.000000 3.445116 4.270195 3.961818 2.279323 2.496281 5.010983 3.445128 4.270212 3.961815 2.279317 2.496281 5.010983 2.181914 2.529708 3.420041 1.093612 0.000000 3.445116 4.270195 2.279323 3.961818 5.010983 2.496281 3.445128 4.270212 2.279317 3.961815 5.010983 2.496281 2.181914 2.529708 1.093612 3.420041 4.344943 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:.822,1.4238,0;1.3686,2.3706,0;.4625,.8011,1.2084;.4625,.8011,-1.2084;.7206,1.2481,-2.1725;.7206,1.2481,2.1725;.822,-1.4237,0;1.3687,-2.3705,0;.4625,-.8011,1.2084;.4625,-.8011,-1.2084;.7206,-1.2481,-2.1725;.7206,-1.2481,2.1725;-1.644,0,0;-2.7373,0,0;-.925,0,1.2084;-.925,0,-1.2084;-1.4412,0,-2.1725;-1.4412,0,2.1725; 2.6035086 2.1903488 2.1903488 (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')|(A')|(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')|(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')|(E')|(E')|(A')|(A')|(E")|(E")|(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')|(E')|(E')|(A")|(A")|(E')|(E')|(A")|(A')|(E")|(E")|(E")|(E")|(A')|(E')|(E') 1 -347.723791231 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= 1.46D+02 9.62D+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= 6.43D+01 2.30D+00. 15 vectors produced by pass 2 Test12= 2.89D-14 6.67D-09 XBig12= 5.59D+00 4.04D-01. 15 vectors produced by pass 3 Test12= 2.89D-14 6.67D-09 XBig12= 1.09D-01 5.75D-02. 15 vectors produced by pass 4 Test12= 2.89D-14 6.67D-09 XBig12= 1.52D-03 7.07D-03. 15 vectors produced by pass 5 Test12= 2.89D-14 6.67D-09 XBig12= 2.74D-05 8.83D-04. 15 vectors produced by pass 6 Test12= 2.89D-14 6.67D-09 XBig12= 5.26D-07 1.10D-04. 8 vectors produced by pass 7 Test12= 2.89D-14 6.67D-09 XBig12= 3.12D-09 1.23D-05. 4 vectors produced by pass 8 Test12= 2.89D-14 6.67D-09 XBig12= 1.59D-11 6.02D-07. 1 vectors produced by pass 9 Test12= 2.89D-14 6.67D-09 XBig12= 1.39D-13 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 118 with 15 vectors. Isotropic polarizability for W= 0.000000 83.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT724.300S Fri Mar 1 01:06:31 2024 -10.33780 -10.33779 -10.33777 -10.33777 -10.33773 -10.33773 -10.31761 -10.31761 -10.31755 -1.09515 -1.00391 -0.93560 -0.93560 -0.82885 -0.79560 -0.79560 -0.72765 -0.67045 -0.66995 -0.66995 -0.63847 -0.63089 -0.63089 -0.55988 -0.55116 -0.55116 -0.54433 -0.54433 -0.48968 -0.48968 -0.39683 -0.25147 -0.25147 -0.12541 -0.11036 -0.07981 -0.06001 -0.06001 -0.04410 -0.04410 -0.03284 0.00202 0.00202 0.02600 0.02986 0.02986 0.03562 0.03562 0.04910 0.05700 0.15192 0.16916 0.16916 0.20056 0.21601 0.21601 0.22646 0.28244 0.28244 0.29157 0.30964 0.30964 0.34051 0.34051 0.34626 0.34626 0.37941 0.38862 0.38862 0.39943 0.45178 0.45263 0.45263 0.45791 0.46716 0.46716 0.49386 0.51389 0.51389 0.53009 0.53888 0.55221 0.55221 0.56620 0.56714 0.57680 0.57680 0.58902 0.58902 0.64104 0.64104 0.77003 0.77003 0.84736 0.84736 0.91574 0.95522 1.08015 1.08015 1.11506 1.11733 1.25481 1.26266 1.26266 1.28797 1.28797 1.37693 1.39383 1.39383 1.39626 1.39626 1.46065 1.48210 1.48210 1.57966 1.57966 1.58203 1.58286 1.58847 1.58847 1.59628 1.64550 1.68505 1.68505 1.72056 1.73650 1.73762 1.73762 1.74790 1.74790 1.75479 1.75479 1.78258 1.79273 1.83866 1.86952 1.86952 1.91857 1.91857 1.95865 1.95865 2.01090 2.05645 2.05645 2.16309 2.16309 2.17242 2.17242 2.26715 2.26906 2.26906 2.27610 2.37576 2.41950 2.41950 2.45045 2.53958 2.53958 2.54113 2.57424 2.58185 2.58185 2.59497 2.60174 2.70989 2.70989 2.84873 2.84873 2.86967 3.18598 3.18598 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 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 0.236142 0.091124 -0.110607 -0.110607 0.113640 0.113640 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 0.327266 0.003034 0.003034 0.327266 0.003034 0.003034 0.327266 0.003034 0.003034 1.00003 80.108 0.000 80.108 -0.000 -0.000 89.233 159.640 -0.000 159.640 0.000 0.000 163.159 -0.0204 -0.0204 -0.0073 4.8425 11.9890 11.9890 330.9428 330.9428 372.8582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 E"|E"|A"|E'|E'|E"|E"|E'|E'|A'|A'|E'|E'|A'|A"|A'|E"|E"|E'|E'|E'|E'|A"|A'|E'|E'|E"|E"|A"|A'|A"|E"|E"|A'|E'|E'|A"|E"|E"|E'|E'|E"|E"|A'|A"|E'|E'|A' 330.9426 330.9426 372.8582 482.5520 482.5520 537.2264 537.2264 543.3549 543.3549 589.8646 656.2973 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