Gaussian 09 GINC-KIMIK2031 CBGUSER 000209656 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1921999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32065.inp" -scrdir="/scratch/" chk=000209656.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209656 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R26 1 1 2 2 3 4 4 4 5 5 6 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 7 8 7 25 6 5 6 7 10 11 9 9 14 16 12 17 13 18 15 19 15 20 21 22 23 24 1.7635 1.7661 1.3509 0.9949 1.2138 1.4824 1.483 1.3482 1.403 1.403 1.4888 1.332 1.4793 1.0998 1.3974 1.0876 1.3974 1.0876 1.3987 1.0884 1.3987 1.0884 1.1032 1.1032 1.1037 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 7 7 5 5 6 4 4 10 3 3 4 1 1 2 1 1 9 6 6 8 5 5 12 5 5 13 10 10 15 11 11 15 8 8 8 21 21 22 12 12 13 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 8 25 6 7 7 10 11 11 4 9 9 2 4 4 9 14 14 8 16 16 12 17 17 13 18 18 15 19 19 15 20 20 21 22 23 22 23 23 13 24 24 103.7614 114.1052 116.0918 120.6541 123.2541 119.8564 119.8592 120.284 122.2663 119.0299 118.7038 113.9551 125.1062 120.9387 121.68 111.1098 127.2102 127.4945 111.883 120.6226 119.6251 120.0485 120.3248 119.6253 120.0494 120.3237 120.2502 119.7876 119.9618 120.25 119.7876 119.962 112.3426 112.3462 111.9915 107.2102 106.2633 106.2625 119.9649 120.017 120.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 10 10 3 3 4 4 1 1 14 14 1 1 1 9 9 9 5 5 17 17 5 5 18 18 10 10 19 19 11 11 20 20 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 7 7 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 2 4 9 14 1 4 10 11 10 11 3 9 3 9 1 2 1 2 12 17 12 17 13 18 13 18 8 16 8 16 6 16 6 16 21 22 23 21 22 23 15 19 15 19 15 20 15 20 13 24 13 24 12 24 12 24 179.9794 -0.0208 0.0208 -179.9793 0.0077 -179.9921 -89.5598 90.2075 90.4395 -89.7932 0.0359 -179.9642 -179.9634 0.0364 179.9946 -0.0057 -0.0061 179.9936 179.9253 0.3807 0.159 -179.3856 -179.9246 -0.3694 -0.1583 179.3969 179.9627 -0.0334 -0.0371 179.9668 0.0057 -179.9985 -179.9941 0.0016 60.5264 -60.4588 -179.967 -119.4737 119.5411 0.0329 -0.0049 -179.7904 179.5384 -0.2471 0.0035 179.7913 -179.5504 0.2374 -0.1491 -179.89 179.636 -0.1048 0.1498 179.8907 -179.6376 0.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5988 LenP2D= 19928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00918 0.01040 0.01474 0.01687 0.01690 0.01758 0.02075 0.02081 0.02090 0.02097 0.02104 0.02106 0.02115 0.02117 0.02135 0.02163 0.02332 0.02360 0.04648 0.07328 0.07494 0.14055 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16345 0.17216 0.21281 0.21999 0.22010 0.23490 0.23603 0.24871 0.25000 0.25022 0.25129 0.25156 0.26162 0.28371 0.28994 0.32989 0.33317 0.33328 0.33352 0.33720 0.33864 0.34484 0.34995 0.35035 0.35091 0.35100 0.35226 0.37153 0.41609 0.41664 0.45295 0.45822 0.45900 0.46982 0.49070 0.52950 0.55019 0.58744 0.86909 RFO step: Lambda=-8.42921670D-07. 1 2 3 0.00143017 0.00000105 0.00000000 0.00000094 0.00000055 0.00000055 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 R26 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 A41 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 3.45230 3.44856 2.63059 1.87297 2.41601 2.83917 2.80491 2.59672 2.67625 2.67626 2.80078 2.57754 2.85224 2.07403 2.66945 2.07047 2.66954 2.07053 2.67185 2.07095 2.67177 2.07097 2.08988 2.08989 2.08335 2.07104 1.77578 1.97652 2.05214 2.08378 2.14726 2.09984 2.10031 2.08285 2.11016 2.08192 2.09111 1.99062 2.19372 2.09885 2.11839 1.96761 2.19719 2.24012 1.98152 2.06155 2.10015 2.08672 2.09629 2.10021 2.08668 2.09628 2.09729 2.09069 2.09520 2.09722 2.09075 2.09521 1.94583 1.94587 1.91722 1.87752 1.88765 1.88768 2.08863 2.09727 2.09727 -3.14132 0.00012 0.00024 -3.14120 0.00148 -3.13998 -1.53425 1.58650 1.60709 -1.55534 0.00059 -3.14019 -3.14075 0.00165 3.14079 -0.00096 -0.00107 3.14037 3.12573 -0.00834 0.00477 -3.12930 -3.12541 0.00898 -0.00446 3.12993 3.14106 -0.00036 -0.00133 3.14043 0.00036 -3.14141 -3.14141 0.00000 1.04926 -1.04944 3.14148 -2.09216 2.09232 0.00005 -0.00133 -3.13905 3.13270 -0.00503 0.00071 3.13886 -3.13364 0.00451 -0.00245 -3.13942 3.13526 -0.00171 0.00276 3.13973 -3.13538 0.00160 0.00008 0.00012 0.00009 -0.00002 -0.00029 0.00004 0.00012 0.00015 0.00005 0.00005 0.00013 0.00011 0.00012 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00006 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00008 -0.00009 0.00002 0.00007 0.00000 0.00004 -0.00004 0.00005 0.00004 -0.00009 0.00007 0.00000 -0.00007 0.00006 0.00006 -0.00012 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00007 0.00008 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00047 -0.00020 -0.00021 -0.00028 -0.00046 0.00008 0.00028 -0.00059 0.00000 0.00000 0.00006 -0.00006 0.00030 0.00007 0.00001 -0.00006 -0.00003 -0.00009 -0.00008 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00002 -0.00008 -0.00044 -0.00243 -0.00010 0.00010 0.00000 0.00014 -0.00011 -0.00003 -0.00015 0.00050 -0.00036 -0.00022 0.00039 -0.00018 0.00024 -0.00001 -0.00022 0.00017 0.00027 -0.00044 0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00028 -0.00030 -0.00009 0.00013 0.00029 0.00028 -0.00002 0.00001 0.00001 0.00034 0.00031 -0.00050 -0.00060 -0.00107 -0.00104 -0.01418 -0.01438 -0.01397 -0.01417 0.00124 -0.00162 0.00103 -0.00183 0.00060 0.00056 0.00082 0.00078 -0.00054 -0.00047 -0.00034 -0.00026 0.00039 0.00010 0.00019 -0.00010 -0.00112 -0.00134 0.00169 0.00147 -0.00045 -0.00022 -0.00032 -0.00010 0.00027 0.00049 0.00039 0.00015 0.00037 0.00028 0.00084 0.00018 0.00077 0.00011 -0.00054 -0.00009 -0.00026 0.00020 -0.00119 0.00004 -0.00053 0.00070 0.00104 -0.00019 0.00059 -0.00065 -0.00129 -0.00033 -0.00014 0.00030 0.00075 -0.00005 -0.00033 0.00075 0.00002 0.00002 0.00013 0.00003 -0.00094 -0.00008 0.00006 0.00003 0.00011 0.00006 0.00010 0.00005 0.00005 0.00006 0.00013 0.00014 0.00014 0.00009 0.00108 0.00302 0.00034 -0.00012 -0.00023 -0.00021 0.00006 0.00017 0.00011 -0.00077 0.00066 0.00021 -0.00062 0.00041 -0.00056 -0.00030 0.00086 -0.00033 -0.00055 0.00088 -0.00011 0.00002 0.00008 -0.00007 0.00000 0.00008 -0.00001 0.00006 -0.00005 -0.00005 0.00010 -0.00005 0.00052 0.00052 0.00067 -0.00013 -0.00084 -0.00083 0.00008 -0.00004 -0.00003 0.00019 0.00030 -0.00006 0.00001 0.00111 0.00101 0.01505 0.01588 0.01496 0.01579 0.00078 0.00058 0.00088 0.00068 -0.00053 -0.00042 -0.00063 -0.00052 0.00138 0.00154 0.00056 0.00073 -0.00122 -0.00116 -0.00040 -0.00035 -0.00064 -0.00059 -0.00045 -0.00040 0.00016 0.00011 0.00008 0.00002 -0.00014 -0.00069 -0.00042 -0.00007 -0.00061 -0.00035 -0.00101 -0.00026 -0.00117 -0.00042 0.00069 0.00015 0.00064 0.00009 0.00129 -0.00022 0.00053 -0.00098 -0.00113 0.00038 -0.00058 0.00093 -0.00082 -0.00053 -0.00035 0.00001 0.00029 0.00003 -0.00005 0.00017 0.00002 0.00002 0.00019 -0.00004 -0.00064 -0.00001 0.00007 -0.00004 0.00007 -0.00003 0.00002 0.00003 0.00001 0.00003 0.00007 0.00007 0.00013 0.00001 0.00064 0.00059 0.00024 -0.00001 -0.00023 -0.00007 -0.00005 0.00013 -0.00005 -0.00026 0.00031 -0.00001 -0.00023 0.00024 -0.00033 -0.00031 0.00064 -0.00016 -0.00028 0.00045 -0.00009 0.00004 0.00004 -0.00009 0.00004 0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00024 0.00022 0.00058 0.00000 -0.00055 -0.00056 0.00005 -0.00003 -0.00003 0.00053 0.00061 -0.00055 -0.00059 0.00004 -0.00003 0.00088 0.00150 0.00099 0.00162 0.00203 -0.00103 0.00191 -0.00115 0.00006 0.00014 0.00018 0.00026 0.00083 0.00108 0.00022 0.00046 -0.00083 -0.00106 -0.00021 -0.00045 -0.00176 -0.00193 0.00125 0.00108 -0.00029 -0.00011 -0.00025 -0.00007 0.00012 -0.00020 -0.00003 0.00009 -0.00024 -0.00007 -0.00016 -0.00007 -0.00041 -0.00032 0.00015 0.00005 0.00038 0.00029 0.00010 -0.00018 0.00000 -0.00027 -0.00009 0.00019 0.00000 0.00028 3.45147 3.44803 2.63024 1.87298 2.41630 2.83920 2.80486 2.59689 2.67627 2.67628 2.80097 2.57751 2.85160 2.07402 2.66952 2.07044 2.66961 2.07049 2.67186 2.07097 2.67179 2.07099 2.08996 2.08996 2.08348 2.07104 1.77642 1.97711 2.05239 2.08377 2.14703 2.09977 2.10025 2.08299 2.11011 2.08166 2.09142 1.99061 2.19349 2.09909 2.11806 1.96730 2.19783 2.23996 1.98124 2.06199 2.10006 2.08676 2.09634 2.10012 2.08672 2.09633 2.09729 2.09074 2.09515 2.09721 2.09081 2.09516 1.94607 1.94609 1.91780 1.87753 1.88710 1.88712 2.08869 2.09724 2.09725 -3.14079 0.00073 -0.00032 3.14140 0.00152 -3.14001 -1.53338 1.58800 1.60809 -1.55373 0.00261 -3.14123 -3.13884 0.00050 3.14085 -0.00082 -0.00088 3.14063 3.12656 -0.00727 0.00499 -3.12884 -3.12624 0.00792 -0.00467 3.12948 3.13929 -0.00230 -0.00009 3.14151 0.00007 -3.14152 3.14153 -0.00007 1.04939 -1.04964 3.14145 -2.09208 2.09208 -0.00002 -0.00149 -3.13912 3.13229 -0.00534 0.00086 3.13891 -3.13325 0.00480 -0.00235 -3.13960 3.13527 -0.00198 0.00267 3.13992 -3.13537 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000051 0.006239 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.466854e-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 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 6 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 7 8 7 25 6 5 6 7 10 11 9 9 14 16 12 17 13 18 15 19 15 20 21 22 23 24 1.8269 1.8249 1.392 0.9911 1.2785 1.5024 1.4843 1.3741 1.4162 1.4162 1.4821 1.364 1.5093 1.0975 1.4126 1.0956 1.4127 1.0957 1.4139 1.0959 1.4138 1.0959 1.1059 1.1059 1.1025 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 A41 7 7 5 5 6 4 4 10 3 3 4 1 1 2 1 1 9 6 6 8 5 5 12 5 5 13 10 10 15 11 11 15 8 8 8 21 21 22 12 12 13 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 8 25 6 7 7 10 11 11 4 9 9 2 4 4 9 14 14 8 16 16 12 17 17 13 18 18 15 19 19 15 20 20 21 22 23 22 23 23 13 24 24 101.7448 113.2462 117.5792 119.3918 123.029 120.3121 120.3386 119.3387 120.9032 119.2851 119.8117 114.0541 125.6907 120.2552 121.3746 112.7355 125.8899 128.3493 113.5329 118.1179 120.33 119.56 120.1086 120.333 119.5577 120.108 120.166 119.7876 120.0461 120.1617 119.7913 120.0467 111.4879 111.49 109.8486 107.5742 108.1544 108.1559 119.67 120.1647 120.1648 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 10 10 3 3 4 4 1 1 14 14 1 1 1 9 9 9 5 5 17 17 5 5 18 18 10 10 19 19 11 11 20 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 7 7 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 2 4 9 14 1 4 10 11 10 11 3 9 3 9 1 2 1 2 12 17 12 17 13 18 13 18 8 16 8 16 6 16 6 16 21 22 23 21 22 23 15 19 15 19 15 20 15 20 13 24 13 24 12 24 12 -179.9845 0.0069 0.0135 180.0226 0.0845 -179.9074 -87.9063 90.8996 92.0796 -89.1145 0.0337 -179.9198 -179.9517 0.0948 179.9538 -0.0552 -0.061 179.9299 179.0909 -0.478 0.2731 -179.2958 -179.0729 0.5143 -0.2555 179.3318 179.9694 -0.0207 -0.0764 179.9336 0.0208 -179.9896 180.0105 0.0002 60.1184 -60.1286 179.9933 -119.8721 119.8809 0.0028 -0.0762 -179.8544 179.4903 -0.2879 0.0409 179.8432 -179.5441 0.2582 -0.1403 -179.8757 179.6374 -0.0981 0.1579 179.8933 -179.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620967 0.000000 4.394914 4.713411 0.000000 2.768079 2.348529 2.365268 0.000000 4.136516 2.801038 2.799633 1.482450 0.000000 3.182044 3.729753 1.213818 1.482970 2.516076 0.000000 1.763481 1.350938 3.588524 1.348233 2.460379 2.491922 0.000000 1.766089 4.020784 3.581989 3.021669 4.496180 2.530802 2.776809 0.000000 2.713730 4.293470 2.333169 2.556639 3.882955 1.488779 2.942722 1.332036 0.000000 4.958935 3.462838 3.442841 2.497413 1.403038 3.355038 3.327882 5.332685 4.699072 0.000000 4.955320 3.453623 3.452753 2.497444 1.403034 3.360527 3.323129 5.333307 4.702787 2.433600 0.000000 6.282013 4.489704 4.463522 3.777707 2.420635 4.594448 4.586225 6.696843 6.007506 1.397373 2.801327 0.000000 6.279182 4.482646 4.471134 3.777733 2.420639 4.598441 4.582804 6.697341 6.010402 2.801332 1.397379 2.422251 0.000000 2.681295 5.242930 4.851198 4.498132 5.974844 3.921904 4.117716 1.479318 2.519125 6.781212 6.781616 8.156211 8.156550 0.000000 6.848133 4.920897 4.900298 4.278052 2.795603 5.106147 5.099854 7.285412 6.567679 2.424550 2.424546 1.398737 1.398731 8.764728 0.000000 3.735030 5.380146 2.488051 3.493625 4.671460 2.155594 4.029620 2.115745 1.099811 5.414366 5.420001 6.658486 6.663048 2.796479 7.204325 0.000000 4.801360 3.619348 3.586845 2.707623 2.163224 3.406339 3.383853 5.123837 4.561332 1.087590 3.418351 2.161057 3.888893 6.495298 3.411508 5.255180 0.000000 4.794706 3.603589 3.603834 2.707687 2.163222 3.416007 3.375512 5.125017 4.568191 3.418350 1.087580 3.888879 2.161043 6.496079 3.411489 5.265572 4.315532 0.000000 7.037003 5.255527 5.220390 4.651399 3.407268 5.399556 5.401047 7.447829 6.764327 2.156033 3.889743 1.088425 3.408432 8.874395 2.159120 7.373972 2.487222 4.977285 0.000000 7.032499 5.244787 5.231966 4.651432 3.407269 5.405597 5.395869 7.448620 6.768898 3.889746 2.156036 3.408432 1.088422 8.874946 2.159114 7.381297 4.977297 2.487205 4.307046 0.000000 2.920006 5.472346 5.527101 4.998745 6.462887 4.564710 4.470468 2.155536 3.247286 7.405806 7.107340 8.753096 8.503253 1.103239 9.239876 3.562835 7.228465 6.676043 9.540222 9.129600 0.000000 2.919468 5.472284 5.527293 4.998962 6.463266 4.564956 4.470440 2.155579 3.247666 7.108438 7.405584 8.504309 8.753059 1.103236 9.240411 3.563482 6.677682 7.227696 9.131045 9.539859 1.776094 0.000000 3.678074 6.144427 4.897890 5.062924 6.493788 4.187152 4.927325 2.151582 2.698411 7.275986 7.278372 8.630456 8.632461 1.103689 9.235958 2.515560 6.980109 6.984577 9.332019 9.335314 1.765578 1.765566 0.000000 7.919153 5.900452 5.875433 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AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710796 0.000000 4.535668 4.804259 0.000000 2.855667 2.398668 2.405603 0.000000 4.230237 2.814890 2.846194 1.502423 0.000000 3.257780 3.782558 1.278497 1.484295 2.554468 0.000000 1.826878 1.392048 3.661938 1.374125 2.484339 2.512923 0.000000 1.824899 4.123081 3.673978 3.074067 4.570386 2.562354 2.832838 0.000000 2.789715 4.365175 2.384321 2.566543 3.919114 1.482111 2.973132 1.363976 0.000000 5.072989 3.499360 3.473433 2.531940 1.416212 3.397588 3.375751 5.420789 4.742798 0.000000 5.055403 3.456795 3.518074 2.532280 1.416216 3.422590 3.353612 5.424274 4.760768 2.444740 0.000000 6.409711 4.529519 4.503900 3.830270 2.453899 4.657705 4.648378 6.801748 6.068463 1.412613 2.823506 0.000000 6.395937 4.496971 4.538273 3.830559 2.453978 4.675928 4.632481 6.804561 6.082488 2.823593 1.412658 2.444796 0.000000 2.781616 5.406800 4.939790 4.583007 6.079690 3.965780 4.224419 1.509340 2.559743 6.899464 6.902884 8.290125 8.293003 0.000000 6.980395 4.953423 4.959460 4.340579 2.838256 5.186764 5.165277 7.401836 6.643641 2.449859 2.449812 1.413880 1.413842 8.910083 0.000000 3.794394 5.452085 2.548039 3.511306 4.722242 2.167995 4.061086 2.115667 1.097532 5.469486 5.496564 6.733059 6.754993 2.777758 7.297818 0.000000 4.914427 3.671667 3.604648 2.736740 2.176485 3.434625 3.434578 5.204761 4.595507 1.095648 3.436762 2.179157 3.919210 6.606760 3.442847 5.296101 0.000000 4.881935 3.598951 3.681074 2.737269 2.176486 3.478611 3.395611 5.211198 4.628515 3.436774 1.095675 3.919154 2.179213 6.613096 3.442832 5.345870 4.340297 0.000000 7.167794 5.304439 5.253981 4.706264 3.444509 5.461007 5.468755 7.552866 6.823882 2.175913 3.919390 1.095898 3.439242 9.007727 2.179834 7.445353 2.506668 5.015025 0.000000 7.145852 5.254912 5.306355 4.706676 3.444608 5.488644 5.444686 7.557364 6.846060 3.919487 2.176002 3.439261 1.095908 9.012428 2.179814 7.480620 5.015089 2.506783 4.346968 0.000000 3.004821 5.640335 5.615271 5.084165 6.568391 4.606430 4.576696 2.173486 3.283106 7.526166 7.229613 8.890516 8.640960 1.105919 9.387913 3.544571 7.342832 6.793216 9.678347 9.267743 0.000000 3.004943 5.640592 5.615111 5.084637 6.569197 4.606413 4.577054 2.173515 3.283178 7.231577 7.526128 8.642909 8.890883 1.105922 9.389140 3.544671 6.796071 7.341881 9.270292 9.678269 1.784575 0.000000 3.755189 6.259381 4.908791 5.082227 6.530992 4.166096 4.982974 2.150233 2.684132 7.322084 7.334315 8.689626 8.699920 1.102463 9.307560 2.441749 7.020500 7.043215 9.389308 9.406247 1.788368 1.788387 0.000000 8.058925 5.938821 5.938889 5.436506 3.934200 6.251292 6.238104 8.496300 7.717375 3.443317 3.443293 2.181145 2.181112 10.004105 1.095945 8.337681 4.348844 4.348860 2.513292 2.513269 10.479320 10.480649 10.388389 0.000000 2.638941 0.991133 5.627762 3.244775 3.803409 4.513693 2.002307 4.326534 4.844627 4.438032 4.393906 5.446062 5.410434 5.420335 5.872117 5.941666 4.508268 4.430412 6.162487 6.106369 5.538644 5.538330 6.378487 6.821380 0.000000 1.2014737 0.3240899 0.2814709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5964 LenP2D= 19760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1010.46074914147 -1009.63288072476 0.827868416714 -1010.54983044335 -0.916949718591 -1010.83673686475 -0.286906421396 -1010.85592275420 -0.019185889453 -1010.86499755779 -0.009074803589 -1010.86608124464 -0.001083686850 -1010.86637465498 -0.000293410338 -1010.86642387258 -0.000049217605 -1010.86642883332 -0.000004960734 -1010.86642987348 -0.000001040163 -1010.86639751602 0.000032357461 -1010.86639748051 0.000000035511 -1010.86639762980 -0.000000149291 -1010.86639790083 -0.000000271030 -1010.86639793068 -0.000000029853 -1010.86639793207 -0.000000001387 -1010.86639793224 -0.000000000174 -1010.86639793223 0.000000000013 -1010.86639793226 -0.000000000028 -1010.86639793 20 1.007752819976e+03 -4.439552672258e+03 1.388760949400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51293753e+00 1.52701733e+00 -4.34415831e-03 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018117437 0.028008352 -0.000062089 0.016245210 0.032592842 -0.000057600 0.046354919 -0.075803602 0.000219711 0.004922644 -0.020303295 0.000050696 -0.006184815 0.003943683 -0.000010572 -0.044796967 0.066102620 -0.000167859 -0.004777221 -0.008565800 -0.000009233 -0.013858370 0.006233061 -0.000016573 0.017680972 -0.027179498 0.000054838 -0.002019686 -0.000374360 0.002790605 -0.001999253 -0.000316512 -0.002784388 0.004969872 -0.000455371 0.008994674 0.004986717 -0.000401755 -0.008990935 -0.022753101 -0.007293808 -0.000003528 0.009327545 -0.000331862 0.000001557 -0.001995132 0.002704034 -0.000004796 -0.003127717 0.000232356 0.004280821 -0.003131010 0.000260677 -0.004290287 0.002797292 -0.000110336 0.004450501 0.002805440 -0.000079732 -0.004450993 0.000281248 0.002455082 -0.001591044 0.000279807 0.002462851 0.001581064 0.003185899 -0.001067577 0.000004344 0.005762690 -0.000213647 0.000001886 0.003160456 -0.002498401 0.000009200 0.075803602 0.016196157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.88037737656 -1010.88041355164 -0.000036175077 -1010.88041359318 -0.000000041547 -1010.88041362347 -0.000000030286 -1010.88041374995 -0.000000126484 -1010.88041376568 -0.000000015725 -1010.88041376582 -0.000000000142 -1010.88041376587 -0.000000000048 -1010.88041376587 0.000000000001 -1010.88041377 9 1.006773111858e+03 -4.403426113236e+03 1.371313060511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.141500 -18.829425 -18.729308 -10.020500 -9.980674 -9.977333 -9.927442 -9.926458 -9.924786 -9.913847 -9.898375 -9.898073 -9.897951 -9.897742 -9.897672 -7.743703 -5.766525 -5.761084 -5.753959 -1.010455 -0.924105 -0.803489 -0.772946 -0.735630 -0.702675 -0.674003 -0.665645 -0.649601 -0.590660 -0.556189 -0.537326 -0.523258 -0.500955 -0.468539 -0.464176 -0.428927 -0.410008 -0.409625 -0.399317 -0.392017 -0.378428 -0.376163 -0.364517 -0.360862 -0.340950 -0.339039 -0.332773 -0.327458 -0.309402 -0.295912 -0.294366 -0.291544 -0.237916 -0.216372 -0.214243 -0.208751 -0.189351 -0.086620 -0.051126 -0.046498 -0.027248 -0.026926 -0.000636 0.041112 0.062929 0.083152 0.087488 0.105629 0.111797 0.135368 0.139451 0.146984 0.149704 0.150504 0.155184 0.161056 0.170596 0.187103 0.201045 0.219222 0.220285 0.231081 0.235270 0.248800 0.251214 0.266848 0.280996 0.287127 0.291232 0.296641 0.312993 0.319137 0.334952 0.345796 0.348739 0.360623 0.365589 0.366735 0.379506 0.381388 0.392929 0.394279 0.408716 0.409695 0.420611 0.424155 0.434324 0.439225 0.459788 0.462237 0.462815 0.480854 0.492342 0.525105 0.535180 0.544857 0.550155 0.558910 0.580889 0.598421 0.604611 0.618631 0.621774 0.633191 0.656234 0.674561 0.694899 0.715706 0.740854 0.741638 0.771706 0.819255 0.842920 0.844530 0.869955 0.880660 0.893575 0.924687 0.934143 0.953222 0.961770 0.993830 1.026622 1.041659 1.055377 1.063378 1.082158 1.097481 1.140306 1.148922 1.167752 1.187892 1.249700 1.261998 1.308369 1.325701 1.510956 1.681159 1.743143 5.078554 5.101013 5.260285 7.485558 22.274160 22.435594 22.500415 22.551401 22.563339 22.581262 22.609393 22.661844 22.680088 22.700915 22.726638 22.788079 41.479997 41.587211 191.756185 121.095663 29.116388 29.117261 15.955957 15.955962 15.955753 15.952648 15.955942 15.953309 15.954724 15.956268 15.954030 15.956281 15.955787 15.955570 18.391187 17.450698 17.459944 17.470848 2.586960 2.572515 1.829521 1.527480 1.642077 2.021418 1.554729 1.608674 1.731269 1.836104 1.606308 1.448398 1.581055 1.839470 1.341042 1.312390 1.323396 1.491326 1.077921 1.211101 1.571782 1.263944 1.527766 1.205054 1.502929 2.272215 1.517222 1.683391 2.033031 1.107588 1.392450 1.590864 1.698532 1.633147 1.160532 1.229199 1.888440 2.401093 2.002234 1.636052 1.741169 1.521837 1.481822 2.582680 1.988281 2.034696 1.187181 1.353806 1.655749 1.200881 1.790594 1.313946 1.251545 1.123380 0.941381 1.263400 1.294363 1.470525 1.227978 1.110180 1.385582 0.893136 1.370407 1.615584 1.950973 1.162606 1.234816 1.805260 1.285274 1.663275 1.483632 1.358098 1.483465 1.275444 2.104518 1.876202 1.399477 2.036650 1.976108 1.746246 1.739569 1.587433 2.714087 1.649757 1.607696 1.727752 1.825510 2.106999 2.383797 2.139372 2.276339 1.759863 2.650604 1.499999 2.493885 2.935866 2.315252 2.205836 2.151474 2.367499 2.366835 2.390457 2.087608 2.144598 3.160023 2.358744 1.977267 2.248848 2.629936 2.527585 2.816653 2.651397 2.802240 2.563341 2.684977 2.910940 2.973315 2.855401 2.977164 2.912684 2.822463 2.968852 2.980790 2.850099 2.531198 3.093733 2.780839 2.871210 2.902572 2.859385 3.044000 2.528975 2.969003 2.681424 2.745399 2.781315 2.681980 3.025554 5.015403 5.239447 13.839136 13.882341 13.881492 29.827201 57.408192 57.404712 57.403871 57.406524 57.406308 57.402080 57.390739 57.398558 57.395604 57.399435 57.388897 57.383194 105.846216 105.842104 495.370591 1.006773111858D+03 PT1093.200S 2017-11-11T23:58:39.000+01:00 Mulliken charges: 1 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 S O O C C C C C C C C C C C C H H H H H H H H H H 0.213253 -0.352410 -0.185303 0.117679 0.388345 0.124695 -0.308823 -0.024074 -0.319617 -0.366925 -0.367121 -0.230473 -0.230404 -0.762379 -0.244568 0.263367 0.239958 0.239920 0.226777 0.226759 0.248310 0.248276 0.250982 0.229260 0.374517 0.00000 -9.97733 -9.92744 -9.92646 -9.92479 -9.91385 -9.89838 -9.89807 -9.89795 -9.89774 -9.89767 -7.74370 -5.76652 -5.76108 -5.75396 -1.01045 -0.92410 -0.80349 -0.77295 -0.73563 -0.70268 -0.67400 -0.66565 -0.64960 -0.59066 -0.55619 -0.53733 -0.52326 -0.50095 -0.46854 -0.46418 -0.42893 -0.41001 -0.40963 -0.39932 -0.39202 -0.37843 -0.37616 -0.36452 -0.36086 -0.34095 -0.33904 -0.33277 -0.32746 -0.30940 -0.29591 -0.29437 -0.29154 -0.23792 -0.21637 -0.21424 -0.20875 -0.18935 -0.08662 -0.05113 -0.04650 -0.02725 -0.02693 -0.00064 0.04111 0.06293 0.08315 0.08749 0.10563 0.11180 0.13537 0.13945 0.14698 0.14970 0.15050 0.15518 0.16106 0.17060 0.18710 0.20104 0.21922 0.22029 0.23108 0.23527 0.24880 0.25121 0.26685 0.28100 0.28713 0.29123 0.29664 0.31299 0.31914 0.33495 0.34580 0.34874 0.36062 0.36559 0.36674 0.37951 0.38139 0.39293 0.39428 0.40872 0.40969 0.42061 0.42416 0.43432 0.43922 0.45979 0.46224 0.46282 0.48085 0.49234 0.52510 0.53518 0.54486 0.55015 0.55891 0.58089 0.59842 0.60461 0.61863 0.62177 0.63319 0.65623 0.67456 0.69490 0.71571 0.74085 0.74164 0.77171 0.81925 0.84292 0.84453 0.86995 0.88066 0.89358 0.92469 0.93414 0.95322 0.96177 0.99383 1.02662 1.04166 1.05538 1.06338 1.08216 1.09748 1.14031 1.14892 1.16775 1.18789 1.24970 1.26200 1.30837 1.32570 1.51096 1.68116 1.74314 5.07855 5.10101 5.26029 7.48556 22.27416 22.43559 22.50042 22.55140 22.56334 22.58126 22.60939 22.66184 22.68009 22.70091 22.72664 22.78808 41.48000 41.58721 191.75618 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14150 -18.82942 -18.72931 -10.02050 -9.98067 -9.97733 -9.92744 -9.92646 -9.92479 -9.91385 -9.89838 -9.89807 -9.89795 -9.89774 -9.89767 -7.74370 -5.76652 -5.76108 -5.75396 -1.01045 -0.92410 -0.80349 -0.77295 -0.73563 -0.70268 -0.67400 -0.66565 -0.64960 -0.59066 -0.55619 -0.53733 -0.52326 -0.50095 -0.46854 -0.46418 -0.42893 -0.41001 -0.40963 -0.39932 -0.39202 -0.37843 -0.37616 -0.36452 -0.36086 -0.34095 -0.33904 -0.33277 -0.32746 -0.30940 -0.29591 -0.29437 -0.29154 -0.23792 -0.21637 -0.21424 -0.20875 -0.18935 -0.08662 -0.05113 -0.04650 -0.02725 -0.02693 -0.00064 0.04111 0.06293 0.08315 0.08749 0.10563 0.11180 0.13537 0.13945 0.14698 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74106 1.22732 0.97833 1.00636 1.08681 0.84945 1.79074 1.79607 1.80887 0.21156 0.21077 0.20914 0.60713 0.67535 0.83401 0.35896 0.54153 0.89016 1.13232 0.85940 0.95242 0.89686 1.16682 0.97390 1.30885 0.38317 0.18628 0.50679 1.13255 0.85913 0.97581 0.86936 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0.24738 -0.02705 0.50600 0.23439 0.51563 0.25058 0.51567 0.25073 0.51629 0.26064 0.51630 0.26072 0.50467 0.24876 0.50467 0.24876 0.50665 0.24522 0.51625 0.25849 0.47826 0.14900 Mulliken charges: 1 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 S O O C C C C C C C C C C C C H H H H H H H H H H 0.176380 -0.366802 -0.230564 0.142426 0.391259 0.127446 -0.290908 -0.045327 -0.275838 -0.356066 -0.356682 -0.225929 -0.225626 -0.737000 -0.239088 0.259613 0.233790 0.233593 0.223068 0.222982 0.246573 0.246571 0.248129 0.225261 0.372739 0.00000 -1.57031666e+00 1.58687353e+00 -1.63728525e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9913 4.0334 -0.0416 5.6746 -70.6612 -97.3394 -90.2009 -1.1582 0.0335 -0.1583 15.4060 -11.2723 -4.1337 -1.1582 0.0335 -0.1583 24.4620 26.3333 1.0689 -5.0122 -27.9914 0.3428 40.0495 -12.2482 -0.2420 -0.2239 -3461.3417 -781.5967 -333.2899 115.2050 -1.9550 56.5957 5.2289 -1.8505 5.2758 -848.1122 -704.8273 -220.1225 0.4884 -0.2709 21.8362 0 -1010.8804138 6.485E-9 8.537E-5 11.4539842,-8.380661,-3.0733232,-0.861124,0.0248758,-0.1176607 C01 [X(C12H10O2S1)] -1.5703167 1.5868735 -0.0163729 @ -0.000055919 0.000114521 -0.000012131 0.000022060 0.000053402 -0.000010735 -0.000147564 0.000251146 0.000032796 0.000001672 0.000036335 0.000038125 -0.000075429 0.000016102 -0.000026204 0.000314346 -0.000465759 -0.000004620 -0.000064264 0.000069051 -0.000057168 0.000074444 0.000064834 0.000006290 -0.000136585 -0.000070853 0.000020583 0.000049714 -0.000085485 -0.000024415 0.000058254 0.000038682 0.000038415 -0.000015164 0.000006753 0.000048881 -0.000000436 0.000002355 -0.000045180 -0.000157256 -0.000104287 -0.000002735 0.000027652 -0.000007165 -0.000006977 0.000020820 -0.000002917 -0.000004549 -0.000023050 0.000011391 0.000031074 -0.000025775 0.000021557 -0.000034371 0.000006566 0.000001044 0.000017503 0.000008622 0.000000499 -0.000018025 -0.000003478 0.000024249 0.000000812 -0.000002237 0.000021759 0.000000888 0.000047099 -0.000003575 -0.000001632 0.000031761 0.000001877 0.000000335 0.000044148 0.000004485 0.000013041 208.1921999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000209656 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1921999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18969.inp" -scrdir="/scratch/" chk=000209656-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209656 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000085 0.066427 0.021544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.488276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.4595006209 178 412 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710796 0.000000 4.535668 4.804259 0.000000 2.855667 2.398668 2.405603 0.000000 4.230236 2.814889 2.846195 1.502423 0.000000 3.257780 3.782558 1.278498 1.484295 2.554469 0.000000 1.826878 1.392048 3.661938 1.374125 2.484338 2.512922 0.000000 1.824898 4.123081 3.673978 3.074066 4.570386 2.562353 2.832838 0.000000 2.789715 4.365174 2.384321 2.566542 3.919114 1.482111 2.973131 1.363976 0.000000 5.072989 3.499359 3.473434 2.531940 1.416213 3.397588 3.375751 5.420788 4.742798 0.000000 5.055402 3.456795 3.518074 2.532280 1.416216 3.422590 3.353612 5.424273 4.760767 2.444741 0.000000 6.409711 4.529519 4.503901 3.830271 2.453899 4.657706 4.648378 6.801748 6.068463 1.412614 2.823507 0.000000 6.395937 4.496970 4.538273 3.830559 2.453977 4.675928 4.632480 6.804560 6.082487 2.823594 1.412658 2.444797 0.000000 2.781617 5.406801 4.939790 4.583007 6.079690 3.965780 4.224419 1.509341 2.559743 6.899464 6.902884 8.290126 8.293003 0.000000 6.980396 4.953423 4.959461 4.340579 2.838256 5.186765 5.165277 7.401836 6.643641 2.449860 2.449813 1.413880 1.413842 8.910083 0.000000 3.794394 5.452086 2.548039 3.511306 4.722242 2.167996 4.061087 2.115668 1.097533 5.469487 5.496565 6.733060 6.754993 2.777758 7.297819 0.000000 4.914427 3.671666 3.604648 2.736740 2.176485 3.434625 3.434577 5.204761 4.595506 1.095648 3.436762 2.179157 3.919210 6.606760 3.442847 5.296102 0.000000 4.881935 3.598951 3.681074 2.737269 2.176486 3.478611 3.395610 5.211198 4.628515 3.436774 1.095675 3.919155 2.179213 6.613097 3.442833 5.345870 4.340297 0.000000 7.167793 5.304438 5.253981 4.706263 3.444509 5.461007 5.468754 7.552866 6.823881 2.175913 3.919390 1.095898 3.439242 9.007727 2.179834 7.445353 2.506668 5.015025 0.000000 7.145852 5.254912 5.306355 4.706676 3.444607 5.488645 5.444685 7.557364 6.846060 3.919487 2.176002 3.439261 1.095907 9.012429 2.179814 7.480620 5.015089 2.506783 4.346968 0.000000 3.004822 5.640335 5.615271 5.084164 6.568391 4.606429 4.576697 2.173486 3.283106 7.526166 7.229612 8.890517 8.640960 1.105920 9.387914 3.544571 7.342831 6.793216 9.678347 9.267742 0.000000 3.004944 5.640593 5.615111 5.084638 6.569197 4.606413 4.577055 2.173515 3.283179 7.231577 7.526129 8.642910 8.890883 1.105923 9.389141 3.544672 6.796071 7.341881 9.270292 9.678269 1.784575 0.000000 3.755189 6.259381 4.908791 5.082227 6.530992 4.166096 4.982975 2.150234 2.684132 7.322084 7.334316 8.689627 8.699920 1.102463 9.307561 2.441749 7.020500 7.043215 9.389308 9.406247 1.788368 1.788387 0.000000 8.058925 5.938821 5.938889 5.436506 3.934200 6.251292 6.238104 8.496299 7.717375 3.443317 3.443293 2.181145 2.181112 10.004105 1.095944 8.337681 4.348844 4.348860 2.513292 2.513269 10.479320 10.480649 10.388389 0.000000 2.638940 0.991134 5.627762 3.244775 3.803409 4.513693 2.002307 4.326533 4.844627 4.438032 4.393906 5.446062 5.410434 5.420335 5.872117 5.941666 4.508268 4.430412 6.162487 6.106369 5.538644 5.538329 6.378487 6.821381 0.000000 C12H10O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,5,6,4,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25SOO1C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s3s4;s1s2s4;s1;s6s8;s5;s5;s10;s11;s8;s12s13;s9;s10;s11;s12;s13;s14;s14;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2014736 0.3240899 0.2814709 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5964 LenP2D= 19760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1010.46908409574 -1008.17110636853 2.297977727210 -1010.16094948527 -1.989843116741 -1010.85513615709 -0.694186671817 -1010.86879028267 -0.013654125579 -1010.87810374389 -0.009313461219 -1010.87999958338 -0.001895839489 -1010.88031378391 -0.000314200534 -1010.88040520122 -0.000091417312 -1010.88040870723 -0.000003506007 -1010.88041038938 -0.000001682150 -1010.88040998108 0.000000408297 -1010.88040994208 0.000000039003 -1010.88040993439 0.000000007687 -1010.88041029128 -0.000000356887 -1010.88041034996 -0.000000058677 -1010.88041035117 -0.000000001212 -1010.88041035131 -0.000000000141 -1010.88041035130 0.000000000009 -1010.88041035132 -0.000000000022 -1010.88041035 20 1.006773139106e+03 -4.403426191087e+03 1.371313141008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 4.21D+02 1.48D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.68D+02 3.15D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 8.97D-01 1.17D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 8.08D-04 3.80D-03. 62 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.15D-07 5.56D-05. 13 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.22D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.61D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.404 8.938 134.847 -0.091 0.618 104.982 385.182 68.317 348.489 -0.737 1.080 204.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211.500S 2017-11-12T00:03:46.000+01:00 -88.14150 -18.82942 -18.72931 -10.02050 -9.98068 -9.97733 -9.92744 -9.92646 -9.92479 -9.91385 -9.89837 -9.89807 -9.89795 -9.89774 -9.89767 -7.74370 -5.76652 -5.76108 -5.75396 -1.01045 -0.92410 -0.80349 -0.77295 -0.73563 -0.70267 -0.67400 -0.66564 -0.64960 -0.59066 -0.55619 -0.53732 -0.52326 -0.50095 -0.46854 -0.46418 -0.42893 -0.41001 -0.40962 -0.39932 -0.39202 -0.37843 -0.37616 -0.36452 -0.36086 -0.34095 -0.33904 -0.33277 -0.32746 -0.30940 -0.29591 -0.29436 -0.29154 -0.23792 -0.21637 -0.21424 -0.20875 -0.18935 -0.08662 -0.05113 -0.04650 -0.02725 -0.02693 -0.00064 0.04112 0.06293 0.08315 0.08750 0.10563 0.11180 0.13537 0.13945 0.14699 0.14970 0.15050 0.15519 0.16106 0.17059 0.18710 0.20105 0.21922 0.22029 0.23107 0.23527 0.24880 0.25123 0.26685 0.28101 0.28713 0.29125 0.29665 0.31299 0.31914 0.33497 0.34580 0.34875 0.36063 0.36559 0.36674 0.37951 0.38138 0.39292 0.39428 0.40873 0.40970 0.42061 0.42416 0.43432 0.43923 0.45979 0.46224 0.46284 0.48086 0.49235 0.52510 0.53518 0.54485 0.55016 0.55890 0.58089 0.59843 0.60461 0.61863 0.62178 0.63320 0.65624 0.67456 0.69490 0.71571 0.74084 0.74164 0.77171 0.81925 0.84292 0.84454 0.86996 0.88067 0.89358 0.92469 0.93413 0.95324 0.96177 0.99383 1.02662 1.04165 1.05537 1.06338 1.08216 1.09749 1.14032 1.14892 1.16775 1.18791 1.24970 1.26200 1.30837 1.32570 1.51096 1.68115 1.74315 5.07855 5.10103 5.26030 7.48556 22.27416 22.43559 22.50041 22.55140 22.56334 22.58126 22.60939 22.66185 22.68009 22.70091 22.72664 22.78808 41.48000 41.58721 191.75619 1-A. Mulliken charges: 1 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 S O O C C C C C C C C C C C C H H H H H H H H H H 0.176328 -0.366812 -0.230541 0.142368 0.391264 0.127376 -0.290774 -0.045240 -0.275894 -0.356062 -0.356675 -0.225937 -0.225629 -0.737007 -0.239093 0.259612 0.233790 0.233593 0.223073 0.222984 0.246574 0.246572 0.248130 0.225262 0.372738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C C C C C C C 0.176328 0.005926 -0.230541 0.142368 0.391264 0.127376 -0.290774 -0.045240 -0.016282 -0.122272 -0.123082 -0.002864 -0.002644 0.004268 -0.013831 0.00000 1.64359914e+00 1.51090944e+00 -1.88857003e-02 2.16403528e+02 8.93771642e+00 1.34847199e+02 -9.12671428e-02 6.17567741e-01 1.04982434e+02 -36.9021 -9.8032 -0.0010 0.0014 0.0021 3.0630 8.0117 36.8617 69.1514 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.8939 36.7673 69.1371 93.7016 115.1269 141.4428 179.2595 192.8135 219.9899 246.9363 268.8785 352.8236 371.2073 398.3288 399.1075 461.6586 463.7640 491.0596 527.4990 546.5526 585.5096 615.8277 650.1945 666.9598 699.6250 736.8466 749.4655 812.3244 846.2199 887.6856 913.4704 959.1432 969.8080 988.7545 991.2880 1013.5879 1030.9455 1046.0676 1077.3627 1096.3585 1125.8572 1171.4002 1177.3957 1186.2426 1241.7657 1266.8007 1309.7221 1333.3455 1373.1932 1398.8189 1428.7415 1457.0318 1463.8487 1480.6341 1523.8409 1588.4652 1598.3215 1612.7696 1649.2280 2983.1362 3063.7414 3101.6395 3121.5950 3129.3444 3132.3271 3141.3052 3150.5836 3164.2652 3553.3172 4.2510 4.9140 5.6838 7.2625 1.1732 5.9276 1.3900 2.0649 7.0548 4.4078 3.3456 6.6475 11.7524 2.8143 6.2937 6.4735 3.9877 4.8107 7.0238 6.6217 5.7173 6.2914 5.3938 5.8330 1.7344 4.5230 2.0570 4.1505 1.2484 1.4917 1.4807 3.0336 1.3903 4.0929 1.4756 2.0263 2.0251 1.4401 1.5916 4.4324 6.1905 1.0517 1.6653 1.1216 2.5193 1.3956 1.3421 6.5690 7.7460 1.2161 2.2022 1.0429 1.0769 2.4107 9.3662 6.1630 7.2986 6.3980 7.6618 1.0367 1.0981 1.0990 1.0842 1.0877 1.0903 1.0926 1.0970 1.1018 1.0667 0.0034 0.0039 0.0160 0.0376 0.0092 0.0699 0.0263 0.0452 0.2012 0.1584 0.1425 0.4876 0.9541 0.2631 0.5907 0.8129 0.5053 0.6835 1.1515 1.1654 1.1548 1.4058 1.3435 1.5288 0.5002 1.4469 0.6808 1.6137 0.5267 0.6926 0.7280 1.6443 0.7704 2.3575 0.8543 1.2265 1.2681 0.9285 1.0885 3.1390 4.6232 0.8503 1.3601 0.9299 2.2888 1.3195 1.3564 6.8808 8.6058 1.4020 2.6485 1.3045 1.3597 3.1137 12.8142 9.1622 10.9854 9.8048 12.2784 5.4358 6.0730 6.2290 6.2246 6.2759 6.3030 6.3522 6.4158 6.4998 7.9351 0.0209 10.9605 3.3210 3.2425 0.1559 0.8288 85.6445 29.3771 1.1758 0.7634 4.1698 1.2052 3.3210 0.0287 0.0585 6.9837 19.6260 1.3468 26.0373 10.0158 1.3608 0.5933 1.1619 18.8064 48.5531 0.2677 58.9114 19.7545 0.1411 21.2587 2.1315 26.7287 0.0167 2.1386 0.3276 2.5981 6.6717 6.5099 9.7268 142.2262 60.4859 0.0148 107.6358 3.6624 79.0199 7.2688 0.2381 132.1871 0.0640 23.2497 6.9860 19.0845 4.5007 18.7141 196.2676 1.2796 24.8630 4.2069 141.9686 17.1599 11.7446 9.3397 0.9475 0.9575 4.6242 24.4010 43.4206 22.2953 57.9265 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.24 -0.01 0.00 -0.24 0.01 0.00 0.23 -0.01 0.00 -0.23 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.42 -0.02 0.00 -0.42 0.01 0.00 0.41 -0.02 0.00 -0.41 0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 0.26 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 -0.05 0.08 -0.01 -0.01 -0.08 0.01 -0.01 0.08 -0.01 -0.10 -0.08 0.01 -0.10 0.00 0.00 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