Gaussian 16 GINC-KIMIK2194 ASOLE Title Card Required AM64L-G16RevA.03 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 204.2035 0 3 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-7728.inp" -scrdir="/scratch/" mem=20GB chk=TX_triplet.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.389 1.4056 1.0918 1.4084 1.0918 1.4101 1.7627 1.4114 1.4835 1.3865 1.09 1.0912 1.4834 1.2347 1.4101 1.4114 1.4084 1.7627 1.0918 1.389 1.4056 1.0918 1.3865 1.0912 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 120.2963 119.4505 120.2532 120.162 120.2313 119.6067 120.1988 115.6708 124.1304 118.3691 124.2242 117.4067 121.4659 117.196 121.3381 119.5079 120.2153 120.2769 119.7814 120.1056 120.113 124.2185 117.4177 118.3638 120.2024 124.1356 115.662 119.601 120.1642 120.2348 120.2923 119.4477 120.26 119.5095 120.2206 120.2699 121.4679 117.2053 121.3269 103.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 21 0.0011 -179.9978 -179.9979 0.0031 0.0031 -179.9973 -179.9979 0.0017 -0.003 179.9912 179.9959 -0.0099 0.0007 179.9984 -179.993 0.0047 -179.9915 0.0024 0.0036 -179.9993 -179.9943 0.0028 -0.0171 179.9694 179.9806 -0.0329 -0.0055 179.9949 179.9975 -0.0021 0.0228 -179.9849 -179.9637 0.0286 179.9859 -0.0156 -0.0063 179.9922 -179.9896 0.0089 0.0032 -179.9983 -179.9934 0.0048 0.008 -179.9939 0.0028 -179.9986 0.0001 -179.9988 179.9983 -0.0006 -0.0033 179.9968 179.9956 -0.0043 0.0016 -179.9968 -179.9985 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00942 0.01397 0.01549 0.01681 0.01696 0.01811 0.01828 0.02039 0.02052 0.02063 0.02063 0.02107 0.02108 0.02127 0.02127 0.02143 0.02144 0.02183 0.02185 0.02551 0.13098 0.15926 0.16000 0.16000 0.16000 0.16000 0.16007 0.16083 0.17284 0.19953 0.22000 0.22597 0.22602 0.23023 0.24470 0.25000 0.25000 0.25028 0.29034 0.29216 0.32048 0.33797 0.34589 0.34603 0.34606 0.34627 0.34669 0.34672 0.34812 0.34824 0.38660 0.40068 0.41145 0.41157 0.42832 0.43510 0.44342 0.45520 0.45737 0.46435 0.47395 0.48670 0.64391 -2.75900361e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 2.63249 2.66084 2.05961 2.65520 2.06317 2.71000 3.30658 2.67205 2.74357 2.63131 2.05781 2.06413 2.74351 2.43767 2.71015 2.67207 2.65513 3.30650 2.06329 2.63256 2.66087 2.05961 2.63129 2.06414 2.05771 2.07339 2.10027 2.10952 2.09358 2.10452 2.08508 2.13510 2.01856 2.12952 2.02262 2.17074 2.08982 2.12333 2.04508 2.11477 2.11835 2.08506 2.07977 2.12067 2.08109 2.08142 2.17066 2.09008 2.02244 2.13524 2.12957 2.01837 2.08515 2.09354 2.10449 2.07333 2.10029 2.10957 2.11841 2.08516 2.07962 2.12341 2.04540 2.11438 1.84520 -0.00001 3.14159 -3.14158 0.00002 0.00006 -3.14152 -3.14155 0.00005 -0.00005 3.14146 3.14154 -0.00014 0.00006 3.14159 -3.14145 0.00008 -3.14142 0.00009 -0.00000 3.14155 -3.14154 0.00002 -0.00047 -3.14154 3.14106 -0.00000 -0.00006 3.14153 3.14157 -0.00002 0.00068 -3.14097 -3.14144 0.00009 3.14121 -0.00048 -0.00032 3.14117 -3.14127 0.00033 0.00026 -3.14133 -3.14146 0.00016 0.00023 -3.14134 0.00010 3.14159 0.00008 -3.14155 -3.14149 0.00006 -0.00013 3.14146 3.14149 -0.00010 -0.00004 3.14154 3.14155 -0.00005 -0.00003 0.00006 -0.00000 0.00007 -0.00000 -0.00006 -0.00006 0.00007 0.00003 -0.00000 -0.00001 -0.00000 0.00003 0.00013 -0.00006 0.00007 0.00007 -0.00006 -0.00000 -0.00003 0.00006 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00005 0.00005 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 0.00005 0.00001 0.00009 -0.00001 -0.00017 0.00001 -0.00006 0.00005 0.00000 -0.00001 -0.00001 0.00005 -0.00007 -0.00017 -0.00006 0.00009 0.00001 -0.00001 -0.00008 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00007 -0.00001 -0.00001 -0.00010 0.00012 -0.00011 0.00001 0.00010 0.00018 -0.00001 -0.00017 -0.00005 -0.00007 0.00012 -0.00009 -0.00002 0.00011 -0.00006 0.00003 0.00003 -0.00001 -0.00017 0.00018 -0.00011 0.00010 0.00001 0.00011 -0.00001 -0.00010 0.00009 -0.00007 -0.00001 -0.00009 -0.00002 0.00011 -0.00005 -0.00006 0.00012 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00015 -0.00031 0.00014 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00015 -0.00014 0.00030 0.00032 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00006 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00008 -0.00001 0.00007 -0.00000 -0.00003 -0.00018 0.00023 0.00006 -0.00004 -0.00001 0.00001 0.00005 0.00027 -0.00003 0.00023 0.00007 -0.00018 -0.00000 -0.00001 0.00008 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00006 -0.00008 -0.00000 0.00008 0.00003 -0.00023 0.00020 -0.00000 -0.00015 0.00015 -0.00002 0.00001 0.00001 0.00000 0.00008 -0.00008 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00006 -0.00000 -0.00015 0.00015 0.00003 -0.00024 0.00021 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 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 -0.00010 0.00013 0.00001 0.00016 -0.00001 -0.00019 -0.00017 0.00017 0.00010 -0.00004 -0.00002 -0.00000 0.00010 0.00020 -0.00020 0.00017 0.00016 -0.00017 -0.00001 -0.00009 0.00013 0.00001 -0.00004 -0.00000 -0.00002 0.00008 -0.00001 -0.00007 0.00000 -0.00013 0.00013 -0.00007 0.00003 0.00004 0.00010 -0.00001 -0.00009 -0.00002 -0.00030 0.00032 -0.00009 -0.00016 0.00025 -0.00008 0.00004 0.00004 -0.00001 -0.00009 0.00009 -0.00006 0.00004 0.00002 0.00012 -0.00000 -0.00012 0.00008 -0.00001 -0.00007 -0.00009 -0.00016 0.00025 -0.00002 -0.00031 0.00033 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00009 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00016 -0.00031 0.00015 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00015 0.00031 0.00032 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00008 0.00009 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 2.63239 2.66098 2.05961 2.65536 2.06315 2.70981 3.30641 2.67222 2.74367 2.63127 2.05779 2.06413 2.74361 2.43787 2.70996 2.67223 2.65529 3.30633 2.06328 2.63246 2.66100 2.05961 2.63125 2.06413 2.05768 2.07347 2.10026 2.10945 2.09358 2.10439 2.08521 2.13503 2.01859 2.12956 2.02272 2.17073 2.08974 2.12331 2.04478 2.11510 2.11826 2.08490 2.08003 2.12060 2.08114 2.08145 2.17066 2.09000 2.02253 2.13518 2.12961 2.01840 2.08527 2.09354 2.10437 2.07341 2.10028 2.10950 2.11832 2.08500 2.07987 2.12339 2.04510 2.11470 1.84522 -0.00001 3.14159 -3.14159 0.00002 0.00006 -3.14152 -3.14155 0.00005 -0.00004 3.14148 3.14154 -0.00012 0.00005 3.14157 -3.14147 0.00005 -3.14151 0.00002 -0.00000 3.14155 -3.14153 0.00002 -0.00032 3.14134 3.14121 -0.00033 -0.00006 3.14153 3.14159 -0.00002 0.00053 -3.14112 -3.14113 0.00041 3.14123 -0.00045 -0.00031 3.14120 -3.14128 0.00033 0.00025 -3.14132 -3.14146 0.00015 0.00022 -3.14136 0.00017 -3.14150 0.00008 -3.14155 -3.14150 0.00006 -0.00013 3.14145 3.14150 -0.00011 -0.00004 3.14153 3.14156 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.000518 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344314e-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 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.3931 1.4081 1.0899 1.4051 1.0918 1.4341 1.7498 1.414 1.4518 1.3924 1.0889 1.0923 1.4518 1.29 1.4342 1.414 1.405 1.7497 1.0918 1.3931 1.4081 1.0899 1.3924 1.0923 1.0889 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 118.7967 120.3369 120.8665 119.9532 120.5803 119.4665 122.3321 115.6551 122.0128 115.8875 124.3745 119.738 121.6579 117.1745 121.1677 121.3727 119.465 119.1623 121.5057 119.238 119.2564 124.3699 119.753 115.8771 122.3405 122.0153 115.6443 119.4701 119.9513 120.5786 118.7931 120.3376 120.8693 121.3757 119.4711 119.1532 121.6623 117.1929 121.1448 105.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 -0.0007 179.9998 -179.9995 0.001 0.0036 -179.9961 -179.9975 0.0028 -0.0028 179.9925 179.9967 -0.008 0.0032 179.9998 -179.9919 0.0048 -179.99 0.0053 -0.0002 179.9977 -179.997 0.0009 -0.027 180.0033 179.9695 -0.0002 -0.0032 179.9965 179.999 -0.0013 0.0392 -179.9645 -179.9911 0.0052 179.9782 -0.0278 -0.0182 179.9759 -179.9817 0.0187 0.0148 -179.9847 -179.9923 0.0089 0.0133 -179.9855 0.0054 -180.0001 0.0044 -179.9976 -179.9943 0.0036 -0.0077 179.9921 179.9943 -0.0058 -0.0024 179.9971 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 14 22 23 11 15 16 17 18 19 20 21 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 38 398 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 23 23 23 1.00e+00 60 F Grimme-D3(BJ) -0.0581024690 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 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AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1421,-.4124,.0085;-7.7503,-.4704,.02;-6.9985,.7166,.0145;-7.6118,2.0128,-.0029;-9.0257,2.0267,-.0142;-9.7682,.8487,-.0086;-6.8793,3.2662,-.0092;-5.4278,3.2968,.0026;-4.5936,2.1304,.0203;-3.1908,2.2097,.0307;-2.601,1.291,.044;-2.5645,3.454,.0242;-3.3617,4.6145,.0071;-4.752,4.5388,-.0034;-9.7313,-1.3292,.0127;-7.2346,-1.4327,.0334;-9.5134,3.0002,-.0274;-10.8589,.907,-.0177;-1.4768,3.5228,.0322;-2.8822,5.5959,.0019;-5.3649,5.4388,-.0165;-5.2607,.5129,.0304;-7.5331,4.3781,-.0251; 0.000000 1.393053 0.000000 2.422681 1.405070 0.000000 2.867593 2.487186 1.434071 0.000000 2.441902 2.804178 2.413832 1.413988 0.000000 1.408057 2.411004 2.772908 2.450497 1.392428 0.000000 4.318869 3.836952 2.552529 1.451833 2.478665 3.766992 0.000000 5.249124 4.425602 3.020683 2.533483 3.815523 4.983151 1.451805 0.000000 5.210967 4.090082 2.789699 3.020619 4.433463 5.331024 2.552522 1.434152 0.000000 6.503272 5.288799 4.089974 4.425506 5.837915 6.716781 3.836990 2.487327 1.405035 0.000000 6.759308 5.442258 4.434980 5.062795 6.466976 7.181020 4.712571 3.466436 2.162335 1.091845 0.000000 7.629775 6.503342 5.210953 5.249154 6.617122 7.660409 4.319010 2.867755 2.422658 1.393089 2.163420 0.000000 7.660391 6.716840 5.331026 4.983216 6.227210 7.431291 3.767126 2.450551 2.772816 2.411003 3.409681 1.408072 0.000000 6.617150 5.838028 4.433546 3.815662 4.957353 6.227248 2.478836 1.413997 2.413771 2.804195 3.895887 2.441946 1.392421 0.000000 1.089896 2.159211 3.413747 3.957461 3.429359 2.178338 5.408595 6.318234 6.193962 7.436534 7.596590 8.616434 8.712039 7.695939 0.000000 2.163352 1.091780 2.162273 3.466232 3.895805 3.409622 4.712504 5.062901 4.435110 5.442277 5.374797 6.759380 7.181069 6.467069 2.498980 0.000000 3.432894 3.893102 3.397247 2.142800 1.088948 2.166599 2.647611 4.096445 4.996352 6.372077 7.120982 6.963938 6.360078 5.003868 4.335075 4.984677 0.000000 2.165362 3.400315 3.865186 3.430209 2.148072 1.092290 4.626388 5.933620 6.383722 7.778057 8.267047 8.676758 8.363833 7.105211 2.504553 4.314162 2.488361 0.000000 8.616419 7.436584 6.193922 6.318251 7.695906 8.712048 5.408738 3.957625 3.413731 2.159251 2.499033 1.089897 2.178382 3.429410 9.574977 7.596644 8.053834 9.740064 0.000000 8.676699 7.778092 6.383704 5.933650 7.105110 8.363775 4.626458 3.430187 3.865097 3.400372 4.314296 2.165444 1.092295 2.147971 9.740016 8.267086 7.121223 9.252782 2.504718 0.000000 6.964392 6.372562 4.996815 4.097061 5.004357 6.360583 2.648217 2.142968 3.397302 3.893065 4.984708 3.432724 2.166306 1.088892 8.054286 7.121397 4.812123 7.121821 4.334854 2.487803 0.000000 3.990147 2.676710 1.749768 2.789021 4.058167 4.520118 3.194116 2.789083 1.749724 2.676486 2.771254 3.989988 4.519972 4.058118 4.835275 2.771489 4.927030 5.612215 4.835089 5.612074 4.927219 0.000000 5.053534 4.853592 3.700519 2.366711 2.785161 4.177584 1.289962 2.366908 3.700697 4.853939 5.819044 5.054107 4.178236 2.785820 6.116109 5.818707 2.412493 4.807211 6.116713 4.807823 2.413738 4.484078 0.000000 1.2153855 0.4223181 0.3134141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 2.0067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 33 17 0.01200 -0.00124 0.00880 -0.00202 0.00684 0.00576 0.01344 -0.00202 0.00881 -0.00125 -0.00075 0.01201 0.00576 0.00684 -0.00206 -0.00075 -0.00159 -0.00137 -0.00206 -0.00137 -0.00159 0.08417 0.07618 6.74542 -0.69779 4.94664 -1.13305 3.84342 3.23879 7.55663 -1.13323 4.95183 -0.69990 -1.66829 6.75241 3.23777 3.84727 -4.60963 -1.66805 -3.54559 -3.06964 -4.61322 -3.07008 -3.54749 14.45591 -23.08988 2.40693 -0.24899 1.76509 -0.40430 1.37143 1.15568 2.69639 -0.40436 1.76694 -0.24974 -0.59529 2.40943 1.15532 1.37280 -1.64483 -0.59520 -1.26515 -1.09533 -1.64611 -1.09548 -1.26583 5.15823 -8.23904 2.25003 -0.23276 1.65002 -0.37794 1.28203 1.08034 2.52062 -0.37800 1.65175 -0.23346 -0.55648 2.25236 1.08001 1.28331 -1.53761 -0.55640 -1.18268 -1.02392 -1.53880 -1.02407 -1.18332 4.82197 -7.70196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.069919 -0.024426 -0.086755 -0.054900 -0.046477 -0.052504 -0.140688 -0.045255 -0.082602 -0.021197 0.006506 -0.066610 -0.049850 -0.043818 -0.004682 -0.002254 0.001704 0.011878 0.013658 -0.002978 0.003473 -1.027543 -0.703636 -0.068290 -0.025691 -0.081769 -0.046899 -0.048777 -0.050974 -0.120568 -0.056568 -0.086014 -0.028927 -0.000133 -0.071715 -0.053642 -0.051496 0.007348 0.008624 0.005293 -0.007675 -0.010992 0.007184 0.003522 -1.048367 -0.712361 0.138209 0.050117 0.168524 0.101799 0.095255 0.103478 0.261256 0.101823 0.168615 0.050124 -0.006372 0.138325 0.103492 0.095314 -0.002666 -0.006370 -0.006998 -0.004203 -0.002666 -0.004205 -0.006996 2.075910 1.415998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.002486 0.004934 0.000448 0.004164 0.005223 0.001748 -0.018107 -0.001208 -0.001890 0.003138 -0.004341 0.000612 0.000265 0.003725 0.010763 0.000536 -0.001134 0.000083 0.000555 0.008355 -0.002131 0.018537 0.007712 -0.001656 -0.000624 -0.002026 -0.001289 -0.001141 -0.001230 -0.003177 -0.001147 -0.001972 -0.000606 0.000143 -0.001639 -0.001237 -0.001154 -0.000118 0.000028 0.000079 0.000125 0.000125 -0.000068 0.000105 -0.025106 -0.017808 0.001995 0.000768 0.002378 0.001422 0.001412 0.001504 0.003590 0.001464 0.002379 0.000766 -0.000093 0.001971 0.001468 0.001384 -0.000011 -0.000137 -0.000125 0.000034 0.000082 -0.000039 -0.000113 0.029831 0.021229 0.8088 -0.5879 0.012 0.588 0.8089 -0.0031 -0.0078 0.0096 0.9999 -0.0718 -0.0665 0.1382 -9.628 -8.922 18.551 -3.436 -3.184 6.619 -3.212 -2.976 6.188 1 C 13 -0.6605 0.7507 -0.0123 0.7508 0.6606 -6.0E-4 -0.0077 0.0096 0.9999 -0.03 -0.0201 0.0501 -4.032 -2.695 6.727 -1.439 -0.962 2.4 -1.345 -0.899 2.244 2 C 13 0.9957 -0.0925 0.0088 0.0926 0.9957 -0.0087 -0.0079 0.0095 0.9999 -0.0868 -0.0817 0.1686 -11.65 -10.97 22.619 -4.157 -3.914 8.071 -3.886 -3.659 7.545 3 C 13 0.9196 -0.3926 0.011 0.3927 0.9197 -0.0055 -0.008 0.0093 0.9999 -0.0567 -0.0451 0.1018 -7.608 -6.056 13.664 -2.715 -2.161 4.876 -2.538 -2.02 4.558 4 C 13 -0.6265 0.7794 -0.0122 0.7794 0.6265 0.0 -0.0077 0.0095 0.9999 -0.053 -0.0423 0.0953 -7.112 -5.673 12.785 -2.538 -2.024 4.562 -2.372 -1.892 4.265 5 C 13 0.8359 -0.5488 0.0118 0.5488 0.8359 -0.0038 -0.0078 0.0097 0.9999 -0.0537 -0.0498 0.1035 -7.202 -6.687 13.889 -2.57 -2.386 4.956 -2.402 -2.231 4.633 6 C 13 0.862 0.5069 0.0022 -0.5068 0.8619 -0.0127 -0.0083 0.0098 0.9999 -0.1513 -0.11 0.2613 -20.309 -14.757 35.066 -7.247 -5.266 12.513 -6.774 -4.923 11.697 7 C 13 0.1041 0.9945 -0.0084 0.9945 -0.104 0.0088 -0.0079 0.0093 0.9999 -0.0567 -0.0451 0.1018 -7.61 -6.057 13.667 -2.715 -2.161 4.877 -2.538 -2.02 4.559 8 C 13 0.4036 0.9149 -0.0054 0.9149 -0.4035 0.011 -0.0079 0.0094 0.9999 -0.0869 -0.0818 0.1687 -11.656 -10.976 22.632 -4.159 -3.916 8.076 -3.888 -3.661 7.549 9 C 13 -0.3348 0.9422 -0.0115 0.9423 0.3348 0.0045 -0.0081 0.0094 0.9999 -0.0301 -0.0201 0.0501 -4.033 -2.695 6.728 -1.439 -0.962 2.401 -1.345 -0.899 2.244 10 C 13 -0.0079 0.0094 0.9999 0.4431 0.8965 -0.0049 0.8964 -0.443 0.0113 -0.0064 -0.0023 0.0087 -3.401 -1.216 4.617 -1.214 -0.434 1.647 -1.134 -0.406 1.54 11 H 1 -0.1201 0.9927 -0.0102 0.9927 0.1202 0.0068 -0.008 0.0094 0.9999 -0.0718 -0.0665 0.1384 -9.636 -8.93 18.566 -3.438 -3.186 6.625 -3.214 -2.979 6.193 12 C 13 -0.0723 0.9973 -0.0099 0.9974 0.0724 0.0074 -0.0081 0.0093 0.9999 -0.0537 -0.0498 0.1035 -7.203 -6.688 13.891 -2.57 -2.386 4.957 -2.403 -2.231 4.633 13 C 13 -0.3762 0.9265 -0.0116 0.9265 0.3763 0.004 -0.008 0.0092 0.9999 -0.053 -0.0423 0.0953 -7.116 -5.678 12.793 -2.539 -2.026 4.565 -2.374 -1.894 4.267 14 C 13 0.8625 -0.506 0.0116 -0.0078 0.0095 0.9999 0.506 0.8625 -0.0043 -0.011 -0.0027 0.0137 -5.868 -1.422 7.29 -2.094 -0.507 2.601 -1.957 -0.474 2.432 15 H 1 -0.0079 0.0094 0.9999 0.9988 -0.049 0.0084 0.0491 0.9988 -0.009 -0.0064 -0.0023 0.0087 -3.4 -1.216 4.616 -1.213 -0.434 1.647 -1.134 -0.406 1.54 16 H 1 -0.0079 0.0094 0.9999 0.9605 0.2781 0.005 -0.2781 0.9605 -0.0113 -0.007 0.0014 0.0056 -3.735 0.734 3.0 -1.333 0.262 1.071 -1.246 0.245 1.001 17 H 1 -0.0042 0.9999 -0.0097 -0.0078 0.0097 0.9999 1.0 0.0043 0.0078 -0.0077 -0.0042 0.0119 -4.095 -2.243 6.338 -1.461 -0.8 2.262 -1.366 -0.748 2.114 18 H 1 -0.0224 0.9997 -0.0095 -0.008 0.0093 0.9999 0.9997 0.0225 0.0078 -0.011 -0.0027 0.0137 -5.872 -1.422 7.294 -2.095 -0.508 2.603 -1.959 -0.474 2.433 19 H 1 0.8716 -0.49 0.0115 -0.008 0.0093 0.9999 0.4901 0.8717 -0.0042 -0.0077 -0.0042 0.0119 -4.096 -2.244 6.34 -1.461 -0.801 2.262 -1.366 -0.748 2.115 20 H 1 -0.0082 0.0091 0.9999 0.7112 0.703 -6.0E-4 -0.7029 0.7111 -0.0122 -0.007 0.0014 0.0056 -3.734 0.729 3.004 -1.332 0.26 1.072 -1.245 0.243 1.002 21 H 1 -0.5067 0.862 -0.0123 0.8621 0.5068 0.0021 -0.008 0.0095 0.9999 -1.0597 -1.0167 2.0764 -43.446 -41.684 85.13 -15.503 -14.874 30.377 -14.492 -13.904 28.396 22 S 33 1.27037512e+00 -2.16161038e+00 3.14446656e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 16 8 -0.007228433 -0.009539156 0.000035727 0.005403560 -0.000806946 0.000050389 0.000796191 -0.020396311 0.000206241 0.009108986 0.033247823 -0.000239602 -0.001443406 0.003015808 -0.000040535 0.003340589 -0.002076696 0.000043872 0.032774387 -0.055738686 0.000790178 -0.033492980 0.008213084 -0.000349612 0.017443650 -0.010629520 0.000247767 -0.001952342 -0.005129461 0.000032173 0.000179397 0.000009552 0.000003922 0.011862868 0.001667761 0.000080508 0.000180076 -0.003923081 0.000037454 -0.001926766 0.002736236 -0.000039475 0.000460302 0.000546911 -0.000002129 -0.000113296 -0.000136028 0.000001217 0.001164312 -0.000190252 0.000009851 -0.000297474 -0.000132564 -0.000002080 -0.000701945 -0.000136237 -0.000003322 0.000262575 0.000191572 -0.000000844 -0.000382437 -0.001115643 0.000009800 -0.007876453 0.013461402 -0.000191618 -0.027561363 0.046860434 -0.000679882 0.055738686 0.012624327 (Enter /mnt/data/applications/G16/g16/l716.exe) 2.0070 2.0075 2.0076 2.0077 open 1 1 1 -973.652786196929 -973.652788902493 -0.000002705564 -973.652788931924 -0.000000029431 -973.652788967538 -0.000000035614 -973.652788972279 -0.000000004741 -973.652788973818 -0.000000001539 -973.652788974175 -0.000000000357 -973.652788974256 -0.000000000081 -973.652788974282 -0.000000000025 -973.652788974286 -0.000000000005 -973.652788974305 -0.000000000018 -973.652788974323 -0.000000000018 -973.652788974 12 2.0077 9.688936168252e+02 -4.264403517191e+03 1.331410814228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 1635385430 LenY= 1635312628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 2.0077 (Enter /mnt/data/applications/G16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 33 17 0.01263 -0.00295 0.01028 -0.00398 0.00687 0.00434 0.01346 -0.00397 0.01030 -0.00295 -0.00056 0.01265 0.00434 0.00688 -0.00206 -0.00056 -0.00153 -0.00119 -0.00206 -0.00119 -0.00153 0.08218 0.09134 7.09982 -1.65576 5.77751 -2.23453 3.86133 2.43757 7.56424 -2.23420 5.78853 -1.65936 -1.24289 7.11006 2.43766 3.86611 -4.59828 -1.24264 -3.42192 -2.66022 -4.60368 -2.66165 -3.42451 14.11392 -27.68480 2.53339 -0.59082 2.06156 -0.79734 1.37782 0.86979 2.69911 -0.79722 2.06549 -0.59210 -0.44349 2.53705 0.86982 1.37953 -1.64078 -0.44341 -1.22103 -0.94923 -1.64271 -0.94974 -1.22195 5.03620 -9.87862 2.36824 -0.55230 1.92717 -0.74536 1.28800 0.81309 2.52316 -0.74525 1.93084 -0.55350 -0.41458 2.37166 0.81311 1.28960 -1.53382 -0.41450 -1.14143 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2.64650 2.69619 2.71529 2.72160 2.74929 2.75794 2.78013 2.81262 2.82188 2.97143 3.05244 3.32206 3.41926 3.45189 3.54339 1.26810734e+00 -2.15662159e+00 3.13620661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2232 -5.4816 0.0797 6.3595 -115.3571 -111.0944 -96.6465 52.0820 -0.4093 0.1378 -7.6578 -3.3951 11.0529 52.0820 -0.4093 0.1378 1778.2038 -655.5367 -2.3849 766.6270 -603.0356 1.5888 597.2378 -200.6377 -0.0019 -0.8482 -22939.1501 -4355.8238 -105.7340 6162.9302 -4.3008 4000.6891 1.8726 8.1683 -1.1493 -6275.7097 -4215.7714 -738.2818 5.6428 -3.1830 1057.2435 0 -973.652789 2.007674 0. 2.000031 2.43E-9 4.889E-5 -5.6933504,-2.5241729,8.2175233,38.7217024,-0.3042875,0.1024233 C01 [X(C13H8O1S1)] 1.2681073 -2.1566216 0.0313621 0.000056415 -0.000058640 0.000000738 -0.000048259 -0.000046436 0.000000710 0.000056479 0.000095683 -0.000001085 0.000113611 -0.000084005 -0.000009372 -0.000116283 -0.000018626 -0.000001385 -0.000018251 0.000084271 -0.000001790 0.000024212 -0.000037662 0.000039047 0.000018614 -0.000140757 -0.000009056 -0.000112993 -0.000005420 -0.000001238 0.000065399 0.000013859 0.000001696 0.000010181 0.000007775 0.000002275 0.000027040 -0.000082910 0.000001432 -0.000060079 0.000050875 -0.000001163 0.000076578 0.000089852 -0.000000481 -0.000006594 0.000006137 0.000000066 -0.000019527 -0.000003595 0.000001705 0.000044468 0.000017090 -0.000000444 -0.000002448 -0.000025545 -0.000000872 0.000000114 0.000000765 0.000001064 0.000029265 -0.000015969 0.000000192 -0.000031286 -0.000033101 -0.000000358 -0.000042947 0.000072476 -0.000001410 -0.000063712 0.000113883 -0.000020271 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1421,-.4124,.0085;-7.7503,-.4704,.02;-6.9985,.7166,.0145;-7.6118,2.0128,-.0029;-9.0257,2.0267,-.0142;-9.7682,.8487,-.0086;-6.8793,3.2662,-.0092;-5.4278,3.2968,.0026;-4.5936,2.1304,.0203;-3.1908,2.2097,.0307;-2.601,1.291,.044;-2.5645,3.454,.0242;-3.3617,4.6145,.0071;-4.752,4.5388,-.0034;-9.7313,-1.3292,.0127;-7.2346,-1.4327,.0334;-9.5134,3.0002,-.0274;-10.8589,.907,-.0177;-1.4768,3.5228,.0322;-2.8822,5.5959,.0019;-5.3649,5.4388,-.0165;-5.2607,.5129,.0304;-7.5331,4.3781,-.0251; Gaussian 16 GINC-KIMIK2194 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1421,-.4124,.0085;-7.7503,-.4704,.02;-6.9985,.7166,.0145;-7.6118,2.0128,-.0029;-9.0257,2.0267,-.0142;-9.7682,.8487,-.0086;-6.8793,3.2662,-.0092;-5.4278,3.2968,.0026;-4.5936,2.1304,.0203;-3.1908,2.2097,.0307;-2.601,1.291,.044;-2.5645,3.454,.0242;-3.3617,4.6145,.0071;-4.752,4.5388,-.0034;-9.7313,-1.3292,.0127;-7.2346,-1.4327,.0334;-9.5134,3.0002,-.0274;-10.8589,.907,-.0177;-1.4768,3.5228,.0322;-2.8822,5.5959,.0019;-5.3649,5.4388,-.0165;-5.2607,.5129,.0304;-7.5331,4.3781,-.0251; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "TX_triplet.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.3931 1.4081 1.0899 1.4051 1.0918 1.4341 1.7498 1.414 1.4518 1.3924 1.0889 1.0923 1.4518 1.29 1.4342 1.414 1.405 1.7497 1.0918 1.3931 1.4081 1.0899 1.3924 1.0923 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 118.7967 120.3369 120.8665 119.9532 120.5803 119.4665 122.3321 115.6551 122.0128 115.8875 124.3745 119.738 121.6579 117.1745 121.1677 121.3727 119.465 119.1623 121.5057 119.238 119.2564 124.3699 119.753 115.8771 122.3405 122.0153 115.6443 119.4701 119.9513 120.5786 118.7931 120.3376 120.8693 121.3757 119.4711 119.1532 121.6623 117.1929 121.1448 105.7219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 21 -0.0007 179.9998 -179.9995 0.001 0.0036 -179.9961 -179.9975 0.0028 -0.0028 179.9925 179.9967 -0.008 0.0032 179.9998 -179.9919 0.0048 -179.99 0.0053 -0.0002 179.9977 -179.997 0.0009 -0.027 -179.9967 179.9695 -0.0002 -0.0032 179.9965 179.999 -0.0013 0.0392 -179.9645 -179.9911 0.0052 179.9782 -0.0278 -0.0182 179.9759 -179.9817 0.0187 0.0148 -179.9847 -179.9923 0.0089 0.0133 -179.9855 0.0054 179.9999 0.0044 -179.9976 -179.9943 0.0036 -0.0077 179.9921 179.9943 -0.0058 -0.0024 179.9971 179.9977 -0.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00291 0.00796 0.00945 0.01590 0.01633 0.01713 0.01722 0.02001 0.02072 0.02088 0.02123 0.02275 0.02283 0.02299 0.02335 0.02530 0.02545 0.02879 0.02902 0.02985 0.10378 0.10473 0.10826 0.11032 0.12043 0.12105 0.12111 0.12143 0.13657 0.15619 0.16467 0.17460 0.17544 0.18993 0.19019 0.19205 0.20550 0.22137 0.22504 0.23481 0.25953 0.29222 0.29740 0.33348 0.35649 0.35789 0.35924 0.35949 0.36270 0.36482 0.36486 0.36840 0.38381 0.38487 0.41289 0.41343 0.43080 0.43723 0.44299 0.45138 0.49602 0.49651 0.54968 Angle between quadratic step and forces= 38.86 degrees. 1 2 0.00017756 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 2.63249 2.66084 2.05961 2.65520 2.06317 2.71000 3.30658 2.67205 2.74357 2.63131 2.05781 2.06413 2.74351 2.43767 2.71015 2.67207 2.65513 3.30650 2.06329 2.63256 2.66087 2.05961 2.63129 2.06414 2.05771 2.07339 2.10027 2.10952 2.09358 2.10452 2.08508 2.13510 2.01856 2.12952 2.02262 2.17074 2.08982 2.12333 2.04508 2.11477 2.11835 2.08506 2.07977 2.12067 2.08109 2.08142 2.17066 2.09008 2.02244 2.13524 2.12957 2.01837 2.08515 2.09354 2.10449 2.07333 2.10029 2.10957 2.11841 2.08516 2.07962 2.12341 2.04540 2.11438 1.84520 -0.00001 3.14159 -3.14158 0.00002 0.00006 -3.14152 -3.14155 0.00005 -0.00005 3.14146 3.14154 -0.00014 0.00006 3.14159 -3.14145 0.00008 -3.14142 0.00009 -0.00000 3.14155 -3.14154 0.00002 -0.00047 -3.14154 3.14106 -0.00000 -0.00006 3.14153 3.14157 -0.00002 0.00068 -3.14097 -3.14144 0.00009 3.14121 -0.00048 -0.00032 3.14117 -3.14127 0.00033 0.00026 -3.14133 -3.14146 0.00016 0.00023 -3.14134 0.00010 3.14159 0.00008 -3.14155 -3.14149 0.00006 -0.00013 3.14146 3.14149 -0.00010 -0.00004 3.14154 3.14155 -0.00005 -0.00003 0.00006 -0.00000 0.00007 -0.00000 -0.00006 -0.00006 0.00007 0.00003 -0.00000 -0.00001 -0.00000 0.00003 0.00013 -0.00006 0.00007 0.00007 -0.00006 -0.00000 -0.00003 0.00006 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00005 0.00005 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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00021 -0.00000 0.00020 -0.00001 -0.00022 -0.00023 0.00024 0.00006 -0.00011 -0.00001 -0.00000 0.00005 0.00024 -0.00023 0.00024 0.00021 -0.00024 -0.00001 -0.00014 0.00021 -0.00000 -0.00011 -0.00000 -0.00002 0.00008 0.00005 -0.00012 -0.00001 -0.00009 0.00011 -0.00004 0.00003 0.00001 0.00009 0.00005 -0.00014 -0.00004 -0.00045 0.00049 -0.00006 -0.00027 0.00033 -0.00016 0.00008 0.00008 0.00005 -0.00014 0.00009 -0.00004 0.00001 0.00003 0.00010 -0.00002 -0.00008 0.00007 0.00005 -0.00012 -0.00006 -0.00027 0.00033 -0.00004 -0.00046 0.00050 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 -0.00011 -0.00000 -0.00001 0.00001 -0.00000 0.00017 -0.00031 0.00016 -0.00031 0.00000 -0.00000 0.00001 0.00001 -0.00017 -0.00017 0.00030 0.00031 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00014 0.00021 -0.00000 0.00020 -0.00001 -0.00022 -0.00023 0.00024 0.00006 -0.00011 -0.00001 -0.00000 0.00005 0.00024 -0.00023 0.00024 0.00021 -0.00024 -0.00001 -0.00014 0.00021 -0.00000 -0.00011 -0.00000 -0.00002 0.00008 0.00005 -0.00012 -0.00001 -0.00009 0.00011 -0.00004 0.00003 0.00001 0.00009 0.00005 -0.00014 -0.00004 -0.00045 0.00049 -0.00006 -0.00027 0.00033 -0.00016 0.00008 0.00008 0.00005 -0.00014 0.00009 -0.00004 0.00001 0.00003 0.00010 -0.00002 -0.00008 0.00007 0.00005 -0.00012 -0.00006 -0.00027 0.00033 -0.00004 -0.00046 0.00050 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 -0.00011 -0.00000 -0.00001 0.00001 -0.00000 0.00017 -0.00031 0.00016 -0.00031 0.00000 -0.00000 0.00001 0.00001 -0.00017 -0.00017 0.00030 0.00031 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 2.63235 2.66105 2.05960 2.65540 2.06315 2.70978 3.30635 2.67229 2.74362 2.63120 2.05780 2.06413 2.74357 2.43792 2.70993 2.67231 2.65534 3.30626 2.06328 2.63242 2.66108 2.05961 2.63119 2.06414 2.05769 2.07347 2.10032 2.10939 2.09356 2.10443 2.08519 2.13505 2.01860 2.12953 2.02271 2.17079 2.08968 2.12329 2.04463 2.11526 2.11829 2.08479 2.08011 2.12052 2.08118 2.08149 2.17072 2.08994 2.02252 2.13521 2.12958 2.01840 2.08524 2.09353 2.10441 2.07340 2.10034 2.10944 2.11834 2.08490 2.07994 2.12337 2.04494 2.11488 1.84523 -0.00002 3.14159 -3.14159 0.00002 0.00007 -3.14152 -3.14155 0.00005 -0.00004 3.14147 3.14154 -0.00014 0.00005 3.14158 -3.14146 0.00007 -3.14153 -0.00002 -0.00000 3.14154 -3.14153 0.00001 -0.00030 3.14134 3.14122 -0.00032 -0.00005 3.14153 3.14159 -0.00002 0.00051 -3.14114 -3.14113 0.00040 3.14123 -0.00047 -0.00031 3.14118 -3.14128 0.00033 0.00026 -3.14132 -3.14146 0.00015 0.00023 -3.14135 0.00021 -3.14148 0.00008 -3.14155 -3.14150 0.00006 -0.00013 3.14145 3.14150 -0.00011 -0.00004 3.14153 3.14156 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000025 0.000861 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.759510e-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 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.3931 1.4081 1.0899 1.4051 1.0918 1.4341 1.7498 1.414 1.4518 1.3924 1.0889 1.0923 1.4518 1.29 1.4342 1.414 1.405 1.7497 1.0918 1.3931 1.4081 1.0899 1.3924 1.0923 1.0889 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 118.7967 120.3369 120.8665 119.9532 120.5803 119.4665 122.3321 115.6551 122.0128 115.8875 124.3745 119.738 121.6579 117.1745 121.1677 121.3727 119.465 119.1623 121.5057 119.238 119.2564 124.3699 119.753 115.8771 122.3405 122.0153 115.6443 119.4701 119.9513 120.5786 118.7931 120.3376 120.8693 121.3757 119.4711 119.1532 121.6623 117.1929 121.1448 105.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 -0.0007 179.9998 -179.9995 0.001 0.0036 -179.9961 -179.9975 0.0028 -0.0028 179.9925 179.9967 -0.008 0.0032 179.9998 -179.9919 0.0048 -179.99 0.0053 -0.0002 179.9977 -179.997 0.0009 -0.027 180.0033 179.9695 -0.0002 -0.0032 179.9965 179.999 -0.0013 0.0392 -179.9645 -179.9911 0.0052 179.9782 -0.0278 -0.0182 179.9759 -179.9817 0.0187 0.0148 -179.9847 -179.9923 0.0089 0.0133 -179.9855 0.0054 -180.0001 0.0044 -179.9976 -179.9943 0.0036 -0.0077 179.9921 179.9943 -0.0058 -0.0024 179.9971 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0580984193 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.393053 0.000000 2.422681 1.405070 0.000000 2.867593 2.487186 1.434071 0.000000 2.441902 2.804178 2.413832 1.413988 0.000000 1.408057 2.411004 2.772908 2.450497 1.392428 0.000000 4.318869 3.836952 2.552529 1.451833 2.478665 3.766992 0.000000 5.249124 4.425602 3.020683 2.533483 3.815523 4.983151 1.451805 0.000000 5.210967 4.090082 2.789699 3.020619 4.433463 5.331024 2.552522 1.434152 0.000000 6.503272 5.288799 4.089974 4.425506 5.837915 6.716781 3.836990 2.487327 1.405035 0.000000 6.759308 5.442258 4.434980 5.062795 6.466976 7.181020 4.712571 3.466436 2.162335 1.091845 0.000000 7.629775 6.503342 5.210953 5.249154 6.617122 7.660409 4.319010 2.867755 2.422658 1.393089 2.163420 0.000000 7.660391 6.716840 5.331026 4.983216 6.227210 7.431291 3.767126 2.450551 2.772816 2.411003 3.409681 1.408072 0.000000 6.617150 5.838028 4.433546 3.815662 4.957353 6.227248 2.478836 1.413997 2.413771 2.804195 3.895887 2.441946 1.392421 0.000000 1.089896 2.159211 3.413747 3.957461 3.429359 2.178338 5.408595 6.318234 6.193962 7.436534 7.596590 8.616434 8.712039 7.695939 0.000000 2.163352 1.091780 2.162273 3.466232 3.895805 3.409622 4.712504 5.062901 4.435110 5.442277 5.374797 6.759380 7.181069 6.467069 2.498980 0.000000 3.432894 3.893102 3.397247 2.142800 1.088948 2.166599 2.647611 4.096445 4.996352 6.372077 7.120982 6.963938 6.360078 5.003868 4.335075 4.984677 0.000000 2.165362 3.400315 3.865186 3.430209 2.148072 1.092290 4.626388 5.933620 6.383722 7.778057 8.267047 8.676758 8.363833 7.105211 2.504553 4.314162 2.488361 0.000000 8.616419 7.436584 6.193922 6.318251 7.695906 8.712048 5.408738 3.957625 3.413731 2.159251 2.499033 1.089897 2.178382 3.429410 9.574977 7.596644 8.053834 9.740064 0.000000 8.676699 7.778092 6.383704 5.933650 7.105110 8.363775 4.626458 3.430187 3.865097 3.400372 4.314296 2.165444 1.092295 2.147971 9.740016 8.267086 7.121223 9.252782 2.504718 0.000000 6.964392 6.372562 4.996815 4.097061 5.004357 6.360583 2.648217 2.142968 3.397302 3.893065 4.984708 3.432724 2.166306 1.088892 8.054286 7.121397 4.812123 7.121821 4.334854 2.487803 0.000000 3.990147 2.676710 1.749768 2.789021 4.058167 4.520118 3.194116 2.789083 1.749724 2.676486 2.771254 3.989988 4.519972 4.058118 4.835275 2.771489 4.927030 5.612215 4.835089 5.612074 4.927219 0.000000 5.053534 4.853592 3.700519 2.366711 2.785161 4.177584 1.289962 2.366908 3.700697 4.853939 5.819044 5.054107 4.178236 2.785820 6.116109 5.818707 2.412493 4.807211 6.116713 4.807823 2.413738 4.484078 0.000000 1.2153855 0.4223181 0.3134141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -973.652788974330 -973.652788974 1 2.0077 9.688936165912e+02 -4.264403516264e+03 1.331410813535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 1635385430 LenY= 1635312628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 2.0077 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1059320040. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.04D-14 1.39D-09 XBig12= 2.46D+03 2.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.04D-14 1.39D-09 XBig12= 3.07D+02 3.12D+00. 69 vectors produced by pass 2 Test12= 3.04D-14 1.39D-09 XBig12= 1.13D+01 5.17D-01. 69 vectors produced by pass 3 Test12= 3.04D-14 1.39D-09 XBig12= 1.62D-01 5.50D-02. 69 vectors produced by pass 4 Test12= 3.04D-14 1.39D-09 XBig12= 7.65D-04 3.09D-03. 69 vectors produced by pass 5 Test12= 3.04D-14 1.39D-09 XBig12= 4.03D-06 1.90D-04. 59 vectors produced by pass 6 Test12= 3.04D-14 1.39D-09 XBig12= 1.56D-08 1.08D-05. 28 vectors produced by pass 7 Test12= 3.04D-14 1.39D-09 XBig12= 5.57D-11 6.97D-07. 3 vectors produced by pass 8 Test12= 3.04D-14 1.39D-09 XBig12= 1.86D-13 3.76D-08. 2 vectors produced by pass 9 Test12= 3.04D-14 1.39D-09 XBig12= 6.97D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 535.356 144.543 374.476 2.374 -1.766 67.959 648.853 155.059 476.159 2.979 -2.408 93.458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 33 17 0.01263 -0.00295 0.01028 -0.00398 0.00687 0.00434 0.01346 -0.00397 0.01030 -0.00295 -0.00056 0.01265 0.00434 0.00688 -0.00206 -0.00056 -0.00153 -0.00119 -0.00206 -0.00119 -0.00153 0.08218 0.09134 7.09984 -1.65577 5.77752 -2.23454 3.86135 2.43755 7.56423 -2.23421 5.78853 -1.65938 -1.24288 7.11009 2.43763 3.86614 -4.59830 -1.24264 -3.42193 -2.66021 -4.60369 -2.66164 -3.42452 14.11392 -27.68479 2.53340 -0.59082 2.06156 -0.79734 1.37783 0.86978 2.69910 -0.79722 2.06549 -0.59211 -0.44349 2.53706 0.86981 1.37953 -1.64079 -0.44340 -1.22103 -0.94923 -1.64271 -0.94974 -1.22195 5.03620 -9.87862 2.36825 -0.55231 1.92717 -0.74536 1.28801 0.81308 2.52315 -0.74525 1.93085 -0.55351 -0.41458 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