Gaussian 09 GINC-KIMIK2075 CBGUSER 000097032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.93919999999986 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9238.inp" -scrdir="/scratch/" chk=000097032.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 15 16 17 23 18 24 8 9 11 10 12 15 19 16 20 13 21 14 22 17 18 17 18 1.7261 1.726 1.7258 1.7258 1.3656 0.9728 1.3656 0.9728 1.4468 1.3948 1.3949 1.3948 1.395 1.3949 1.0873 1.3949 1.0874 1.3949 1.0874 1.3949 1.0873 1.3948 1.3948 1.3949 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 8 8 9 7 7 10 7 7 15 8 8 16 7 7 13 8 8 14 1 1 11 2 2 12 3 3 9 4 4 10 5 5 13 6 6 14 5 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 15 15 15 16 16 16 17 17 17 18 18 18 23 24 9 11 11 10 12 12 15 19 19 16 20 20 13 21 21 14 22 22 11 17 17 12 18 18 9 17 17 10 18 18 13 15 15 14 16 16 108.4399 108.4399 119.99 120.013 119.9969 119.9895 120.0111 119.9994 120.0038 121.7286 118.2366 120.0022 121.7246 118.2424 120.0022 121.7151 118.2517 119.9962 121.7212 118.2517 118.9004 121.0991 120.0004 118.8936 121.102 120.0043 118.8864 121.1152 119.9984 118.8887 121.1119 119.9994 119.9929 120.0088 119.9983 119.9929 120.0088 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 1 1 11 11 2 2 12 12 3 3 9 9 4 4 10 10 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 13 15 14 16 10 12 10 12 15 19 15 19 13 21 13 21 16 20 16 20 14 22 14 22 3 17 3 17 4 18 4 18 1 17 1 17 2 18 2 18 5 15 5 15 6 16 6 16 5 13 5 13 6 14 6 14 0.033 179.9838 0.033 179.9838 -29.9903 149.9706 149.9648 -30.0742 179.9677 -2.0945 0.0125 177.9503 -179.9735 -2.0343 -0.0183 177.9209 179.9631 -2.0896 0.0021 177.9494 -179.9723 -2.0299 -0.0113 177.9311 179.9701 -0.0021 1.961 -178.0112 179.9785 0.007 1.9604 -178.0111 179.8802 0.0137 1.8703 -177.9961 179.879 0.0113 1.8658 -178.0018 0.084 -179.8668 179.9475 -0.0034 0.084 -179.8668 179.9487 -0.0021 0.0751 -179.9741 -179.9533 -0.0025 0.0714 -179.9778 -179.9578 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 9316 NPrTT= 45542 LenC2= 7606 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01467 0.01938 0.01939 0.02147 0.02147 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02160 0.02162 0.13951 0.15987 0.15990 0.15990 0.16000 0.16268 0.17281 0.23481 0.23497 0.23550 0.24141 0.24997 0.24998 0.24999 0.25000 0.25000 0.25000 0.25007 0.25325 0.25905 0.28140 0.32928 0.32957 0.33133 0.35115 0.35119 0.35122 0.35294 0.39505 0.42356 0.42419 0.42783 0.42816 0.46259 0.46469 0.46476 0.46480 0.46496 0.46514 0.46645 0.49926 0.51831 0.52310 0.52804 0.55098 RFO step: Lambda=-2.33962403D-05. 1 2 3 0.00210487 0.00000271 0.00000000 0.00000208 0.00000088 0.00000088 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 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 3.45893 3.45893 3.41743 3.41743 2.62319 1.88143 2.62319 1.88143 2.81420 2.68798 2.68524 2.68798 2.68523 2.65146 2.06717 2.65146 2.06717 2.64632 2.06688 2.64632 2.06688 2.68139 2.68139 2.68007 2.68007 1.92204 1.92204 2.10957 2.10975 2.06387 2.10957 2.10975 2.06387 2.10990 2.10194 2.07075 2.10990 2.10195 2.07074 2.08989 2.10784 2.08475 2.08990 2.10784 2.08475 2.09704 2.04032 2.14572 2.09705 2.04032 2.14572 2.08889 2.07132 2.12292 2.08889 2.07132 2.12292 2.16713 2.08201 2.03405 2.16713 2.08201 2.03405 0.00016 -3.14037 0.00015 -3.14037 -0.54755 2.59305 2.59306 -0.54953 3.13897 -0.04005 -0.00166 3.10250 3.14129 -0.04057 -0.00126 3.10006 3.13898 -0.04006 -0.00164 3.10250 3.14129 -0.04059 -0.00127 3.10004 3.13159 0.00192 0.02678 -3.10289 3.13158 0.00190 0.02678 -3.10290 3.13032 0.00410 0.02847 -3.09775 3.13032 0.00411 0.02848 -3.09773 0.01215 -3.13047 3.13884 -0.00379 0.01216 -3.13047 3.13884 -0.00380 0.01157 -3.12905 3.14135 0.00074 0.01157 -3.12903 3.14136 0.00076 0.00057 0.00057 -0.00038 -0.00038 -0.00190 -0.00053 -0.00190 -0.00053 -0.00091 -0.00040 -0.00020 -0.00040 -0.00020 -0.00021 -0.00019 -0.00021 -0.00019 -0.00036 -0.00023 -0.00036 -0.00023 -0.00058 -0.00058 -0.00052 -0.00052 -0.00018 -0.00018 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00017 0.00009 0.00008 -0.00017 0.00009 0.00008 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00012 -0.00052 0.00008 0.00044 -0.00052 0.00008 0.00044 -0.00033 0.00006 0.00027 -0.00033 0.00006 0.00027 -0.00026 0.00059 -0.00032 -0.00026 0.00059 -0.00032 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00414 0.00414 0.00232 0.00232 -0.00070 0.00049 -0.00070 0.00049 -0.00067 0.00005 0.00004 0.00005 0.00004 -0.00093 -0.00030 -0.00093 -0.00030 -0.00110 -0.00034 -0.00110 -0.00034 -0.00044 -0.00044 -0.00017 -0.00017 -0.00033 -0.00033 0.00001 -0.00018 0.00017 0.00000 -0.00017 0.00017 -0.00054 -0.00018 0.00071 -0.00054 -0.00018 0.00071 -0.00105 0.00008 0.00096 -0.00105 0.00008 0.00096 -0.00036 -0.00173 0.00208 -0.00036 -0.00173 0.00208 -0.00049 -0.00092 0.00141 -0.00049 -0.00092 0.00141 0.00096 0.00112 -0.00208 0.00096 0.00112 -0.00208 -0.00017 -0.00010 -0.00017 -0.00010 -0.00135 -0.00123 -0.00124 -0.00112 0.00016 -0.00007 0.00006 -0.00017 -0.00005 -0.00023 0.00005 -0.00012 0.00016 -0.00007 0.00005 -0.00018 -0.00006 -0.00023 0.00006 -0.00012 -0.00019 -0.00020 0.00005 0.00005 -0.00019 -0.00020 0.00005 0.00004 -0.00014 -0.00001 0.00005 0.00017 -0.00014 -0.00001 0.00005 0.00018 0.00006 -0.00001 -0.00005 -0.00012 0.00006 -0.00001 -0.00006 -0.00013 0.00015 0.00021 0.00016 0.00022 0.00015 0.00021 0.00016 0.00022 0.00020 0.00020 -0.00198 -0.00198 -0.00329 -0.00121 -0.00329 -0.00121 -0.00147 -0.00060 -0.00011 -0.00060 -0.00011 0.00038 -0.00030 0.00038 -0.00030 0.00013 -0.00040 0.00013 -0.00040 -0.00072 -0.00072 -0.00087 -0.00087 -0.00046 -0.00046 -0.00025 0.00011 0.00013 -0.00025 0.00011 0.00014 -0.00014 0.00034 -0.00019 -0.00014 0.00034 -0.00019 -0.00058 0.00066 -0.00008 -0.00058 0.00066 -0.00008 -0.00190 0.00120 0.00072 -0.00191 0.00120 0.00072 -0.00097 0.00067 0.00030 -0.00096 0.00067 0.00030 -0.00124 0.00168 -0.00044 -0.00124 0.00168 -0.00044 -0.00021 -0.00055 -0.00021 -0.00056 -0.00043 -0.00085 -0.00086 -0.00129 -0.00011 0.00015 0.00031 0.00057 0.00023 0.00043 -0.00019 0.00002 -0.00012 0.00016 0.00029 0.00057 0.00023 0.00045 -0.00018 0.00004 0.00110 -0.00005 0.00083 -0.00031 0.00111 -0.00003 0.00083 -0.00031 0.00094 -0.00019 0.00072 -0.00041 0.00094 -0.00020 0.00071 -0.00043 -0.00096 -0.00063 0.00011 0.00044 -0.00097 -0.00063 0.00011 0.00045 -0.00112 -0.00144 0.00000 -0.00032 -0.00113 -0.00145 -0.00001 -0.00034 0.00434 0.00434 0.00035 0.00035 -0.00399 -0.00072 -0.00399 -0.00072 -0.00214 -0.00055 -0.00007 -0.00055 -0.00007 -0.00055 -0.00061 -0.00055 -0.00060 -0.00097 -0.00074 -0.00097 -0.00074 -0.00115 -0.00115 -0.00103 -0.00103 -0.00080 -0.00080 -0.00024 -0.00006 0.00030 -0.00024 -0.00006 0.00030 -0.00068 0.00016 0.00052 -0.00068 0.00016 0.00052 -0.00162 0.00074 0.00089 -0.00163 0.00074 0.00089 -0.00226 -0.00053 0.00280 -0.00227 -0.00053 0.00281 -0.00146 -0.00025 0.00171 -0.00146 -0.00025 0.00171 -0.00029 0.00280 -0.00251 -0.00029 0.00280 -0.00251 -0.00038 -0.00065 -0.00038 -0.00066 -0.00178 -0.00209 -0.00210 -0.00241 0.00005 0.00008 0.00036 0.00039 0.00018 0.00021 -0.00013 -0.00010 0.00004 0.00009 0.00034 0.00039 0.00018 0.00022 -0.00012 -0.00008 0.00091 -0.00024 0.00088 -0.00027 0.00092 -0.00022 0.00088 -0.00026 0.00080 -0.00021 0.00077 -0.00023 0.00080 -0.00021 0.00076 -0.00025 -0.00091 -0.00064 0.00005 0.00032 -0.00091 -0.00064 0.00005 0.00033 -0.00098 -0.00123 0.00015 -0.00010 -0.00098 -0.00124 0.00015 -0.00011 3.46327 3.46327 3.41778 3.41778 2.61920 1.88071 2.61920 1.88071 2.81207 2.68744 2.68517 2.68744 2.68517 2.65090 2.06656 2.65090 2.06656 2.64534 2.06614 2.64534 2.06614 2.68023 2.68023 2.67904 2.67904 1.92124 1.92124 2.10932 2.10969 2.06417 2.10932 2.10969 2.06417 2.10922 2.10210 2.07127 2.10922 2.10211 2.07127 2.08827 2.10858 2.08564 2.08827 2.10858 2.08564 2.09478 2.03980 2.14852 2.09478 2.03980 2.14852 2.08743 2.07107 2.12463 2.08743 2.07107 2.12463 2.16684 2.08481 2.03154 2.16684 2.08481 2.03154 -0.00022 -3.14103 -0.00022 -3.14103 -0.54933 2.59096 2.59096 -0.55194 3.13902 -0.03997 -0.00130 3.10289 3.14147 -0.04036 -0.00139 3.09996 3.13902 -0.03997 -0.00130 3.10289 3.14147 -0.04037 -0.00139 3.09995 3.13250 0.00168 0.02766 -3.10316 3.13250 0.00168 0.02766 -3.10316 3.13112 0.00390 0.02924 -3.09798 3.13112 0.00390 0.02924 -3.09798 0.01124 -3.13111 3.13889 -0.00347 0.01124 -3.13112 3.13889 -0.00347 0.01059 -3.13027 3.14151 0.00064 0.01059 -3.13027 3.14151 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001901 0.000349 0.008166 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.058232e-05 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 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 15 16 17 23 18 24 8 9 11 10 12 15 19 16 20 13 21 14 22 17 18 17 18 1.8304 1.8304 1.8084 1.8084 1.3881 0.9956 1.3881 0.9956 1.4892 1.4224 1.421 1.4224 1.421 1.4031 1.0939 1.4031 1.0939 1.4004 1.0937 1.4004 1.0937 1.4189 1.4189 1.4182 1.4182 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0019|-DE/DX = -0.0005|-DE/DX = -0.0019|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005 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 17 18 8 8 9 7 7 10 7 7 15 8 8 16 7 7 13 8 8 14 1 1 11 2 2 12 3 3 9 4 4 10 5 5 13 6 6 14 5 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 15 15 15 16 16 16 17 17 17 18 18 18 23 24 9 11 11 10 12 12 15 19 19 16 20 20 13 21 21 14 22 22 11 17 17 12 18 18 9 17 17 10 18 18 13 15 15 14 16 16 110.1246 110.1247 120.8692 120.8796 118.2511 120.8692 120.8798 118.251 120.8886 120.4324 118.6451 120.8886 120.4326 118.6449 119.7421 120.7706 119.4475 119.7424 120.7703 119.4474 120.1517 116.902 122.9408 120.152 116.9019 122.9406 119.6846 118.6777 121.6343 119.6844 118.6779 121.6343 124.1671 119.2902 116.5426 124.1672 119.2902 116.5426 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003 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 23 23 24 24 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 8 8 20 20 7 7 21 21 8 8 22 22 1 1 11 11 2 2 12 12 3 3 9 9 4 4 10 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 13 15 14 16 10 12 10 12 15 19 15 19 13 21 13 21 16 20 16 20 14 22 14 22 3 17 3 17 4 18 4 18 1 17 1 17 2 18 2 18 5 15 5 15 6 16 6 16 5 13 5 13 6 14 6 0.0092 -179.93 0.0089 -179.93 -31.3722 148.5708 148.5714 -31.4856 179.8498 -2.2949 -0.0952 177.7601 179.9829 -2.3247 -0.0721 177.6203 179.8502 -2.2955 -0.0942 177.76 179.9828 -2.3255 -0.0727 177.6189 179.4272 0.1103 1.5342 -177.7827 179.4261 0.1091 1.5343 -177.7828 179.3543 0.2351 1.6312 -177.488 179.3542 0.2355 1.6318 -177.4869 0.6963 -179.363 179.8422 -0.217 0.6966 -179.363 179.8421 -0.2175 0.6627 -179.2811 179.9863 0.0425 0.6631 -179.2803 179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437315 0.000000 5.438170 8.992028 0.000000 8.992191 5.438144 7.432127 0.000000 2.983644 8.952583 2.984349 8.950244 0.000000 8.952679 2.983685 8.950157 2.984284 9.757600 0.000000 3.994813 5.149832 3.994271 5.149085 4.155400 5.602200 0.000000 5.149917 3.994740 5.149014 3.994327 5.602200 4.155400 1.446800 0.000000 4.515601 6.344029 2.692555 5.372504 3.662973 6.413785 1.394766 2.460882 0.000000 6.344103 4.515574 5.372447 2.692609 6.413790 3.662982 2.460895 1.394788 2.909106 0.000000 2.693019 5.375067 4.515258 6.344128 3.662748 6.415045 1.394903 2.461286 2.415886 3.676957 0.000000 5.375134 2.692882 6.344114 4.515368 6.415063 3.662779 2.461333 1.394987 3.677021 2.416009 2.910541 0.000000 1.726083 6.707294 4.014535 7.505640 2.390525 7.789316 2.416068 3.739765 2.789717 4.836494 1.394900 4.283329 0.000000 6.707390 1.726035 7.505560 4.014530 7.789316 2.390525 3.739765 2.416068 4.836494 2.789740 4.283329 1.394900 5.666926 0.000000 4.014717 7.506245 1.725778 6.704454 2.390851 7.788272 2.415968 3.739486 1.394900 4.281841 2.789682 4.836976 2.415957 6.095820 0.000000 7.506331 4.014696 6.704373 1.725803 7.788272 2.390851 3.739486 2.415968 4.281826 1.394900 4.836928 2.789766 6.095820 2.415957 5.665402 0.000000 2.722473 7.662494 2.722541 7.660661 1.365600 8.392000 2.789800 4.236600 2.416055 5.079258 2.415945 5.080295 1.394788 6.443606 1.394942 6.442794 0.000000 7.662588 2.722468 7.660577 2.722520 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.93919999999986 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.800572 0.000000 5.548830 9.282143 0.000000 9.282135 5.548831 7.699634 0.000000 3.065164 9.272689 2.988967 9.195426 0.000000 9.272686 3.065163 9.195429 2.988970 10.017480 0.000000 4.132949 5.335977 4.119226 5.310778 4.264721 5.753778 0.000000 5.335973 4.132951 5.310781 4.119224 5.753778 4.264721 1.489212 0.000000 4.619314 6.548666 2.784282 5.569096 3.716552 6.585531 1.422420 2.532732 0.000000 6.548666 4.619315 5.569095 2.784280 6.585531 3.716552 2.532731 1.422419 3.021842 0.000000 2.808258 5.607730 4.624095 6.527509 3.763182 6.608655 1.420968 2.531609 2.440462 3.769821 0.000000 5.607728 2.808263 6.527512 4.624090 6.608654 3.763180 2.531608 1.420964 3.769818 2.440458 3.021167 0.000000 1.830386 6.950240 4.084535 7.685160 2.480449 7.982264 2.440191 3.809790 2.789217 4.929824 1.400370 4.396865 0.000000 6.950236 1.830386 7.685166 4.084537 7.982265 2.480449 3.809792 2.440192 4.929825 2.789219 4.396866 1.400370 5.784171 0.000000 4.088437 7.728927 1.808428 6.906312 2.421695 7.970673 2.457864 3.822504 1.403090 4.401285 2.815725 4.945691 2.413142 6.203249 0.000000 7.728923 4.088437 6.906314 1.808428 7.970672 2.421695 3.822503 2.457863 4.401286 1.403090 4.945692 2.815720 6.203247 2.413143 5.792100 0.000000 2.777399 7.944945 2.782693 7.899161 1.388133 8.630690 2.877207 4.366406 2.463219 5.237111 2.476968 5.242908 1.418928 6.606768 1.418234 6.610441 0.000000 7.944942 2.777398 7.899164 2.782696 8.630689 1.388133 4.366407 2.877207 5.237111 2.463220 5.242909 2.476965 6.606768 1.418928 6.610441 1.418235 7.243551 0.000000 5.712323 6.726602 2.888634 4.959563 4.574220 6.323266 2.190017 2.761346 1.093900 2.761230 3.439984 4.074891 3.882409 5.018294 2.153331 4.048191 3.439837 5.058820 0.000000 6.726606 5.712323 4.959565 2.888626 6.323272 4.574216 2.761348 2.190018 2.761237 1.093899 4.074899 3.439980 5.018297 3.882409 4.048194 2.153327 5.058825 3.439834 2.274810 0.000000 2.926366 5.009899 5.717071 6.720850 4.637727 6.372924 2.192182 2.765978 3.442217 4.080719 1.093744 2.767624 2.159469 4.056645 3.908651 5.044714 3.454502 5.076611 4.362432 4.591972 0.000000 5.009896 2.926374 6.720846 5.717068 6.372919 4.637729 2.765974 2.192178 4.080710 3.442213 2.767622 1.093747 4.056643 2.159470 5.044708 3.908648 5.076606 3.454502 4.591959 4.362429 2.286987 0.000000 2.467162 9.447678 3.984128 9.822467 0.995610 10.438309 4.721802 6.192556 4.428400 7.147428 3.933185 6.896089 2.538862 8.289026 3.254969 8.504147 1.967021 9.052521 5.374533 6.983693 4.630541 6.528861 0.000000 9.447677 2.467161 9.822471 3.984131 10.438310 0.995610 6.192558 4.721804 7.147428 4.428401 6.896091 3.933186 8.289027 2.538863 8.504148 3.254970 9.052522 1.967021 6.983688 5.374530 6.528867 4.630545 10.789359 0.000000 0.4079818 0.1327634 0.1040471 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= 203 203 210 211 211 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 9316 NPrTT= 45542 LenC2= 7518 LenP2D= 23374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 205 205 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2450.06647597304 -2450.06765576691 -0.001179793872 -2450.34727272808 -0.279616961175 -2450.33186673857 0.015405989511 -2450.40940801272 -0.077541274152 -2450.41446438270 -0.005056369971 -2450.41481196296 -0.000347580267 -2450.41483932750 -0.000027364534 -2450.41484085572 -0.000001528219 -2450.41495928161 -0.000118425890 -2450.41495936824 -0.000000086631 -2450.41495911873 0.000000249507 -2450.41495957381 -0.000000455081 -2450.41495958637 -0.000000012555 -2450.41495958679 -0.000000000427 -2450.41495958694 -0.000000000149 -2450.41495958693 0.000000000008 -2450.41495958692 0.000000000010 -2450.41495959 18 2.443884417232e+03 -9.164658657067e+03 2.586072466007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 402653184 MDV= 84948771 LenX= 84948771 LenY= 84898154 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49959526e-06 1.23532878e+00 -1.72759285e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.025578190 0.036145420 -0.010088258 -0.025604153 0.036169371 0.010094147 0.021811918 -0.029931653 0.008376813 -0.021801376 -0.029922137 -0.008374029 0.015670333 -0.020362894 0.005440400 -0.015670521 -0.020360530 -0.005438218 -0.001156892 0.001082193 -0.000133916 0.001127028 0.001133915 0.000132730 0.009110155 -0.008939198 0.002383599 -0.009082860 -0.008940309 -0.002367073 0.008392051 0.011606183 -0.003082960 -0.008394148 0.011474966 0.003047963 -0.039484706 -0.021486874 0.006638427 0.039499751 -0.021490128 -0.006642924 -0.021340561 0.013170560 -0.004192771 0.021329303 0.013158718 0.004181057 0.013002148 0.003129058 -0.001016653 -0.012992031 0.003128776 0.001019323 -0.002767798 -0.002421464 0.001127757 0.002744249 -0.002396380 -0.001121298 -0.003602866 0.002187197 -0.001161182 0.003632888 0.002222571 0.001176811 0.012776819 0.015821301 -0.004201745 -0.012776922 0.015821337 0.004202000 0.039499751 0.014846894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2450.44062623588 -2450.44085543338 -0.000229197502 -2450.44080278816 0.000052645224 -2450.44089062072 -0.000087832561 -2450.44089229248 -0.000001671764 -2450.44116262943 -0.000270336945 -2450.44116261747 0.000000011961 -2450.44116227842 0.000000339052 -2450.44116292078 -0.000000642361 -2450.44116293319 -0.000000012418 -2450.44116293332 -0.000000000121 -2450.44116293344 -0.000000000126 -2450.44116293342 0.000000000018 -2450.44116293 13 2.442385711526e+03 -9.076880046782e+03 2.543128501765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399614. IVT= 171814 IEndB= 171814 NGot= 402653184 MDV= 84948771 LenX= 84948771 LenY= 84898154 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.740425 -100.740424 -100.717410 -100.717410 -18.822958 -18.822957 -10.011288 -10.011278 -9.996020 -9.996009 -9.989210 -9.989200 -9.953095 -9.952959 -9.945460 -9.945451 -9.941677 -9.941667 -9.219236 -9.219229 -9.196195 -9.196187 -7.044818 -7.044818 -7.031586 -7.031586 -7.030796 -7.030796 -7.022455 -7.022454 -7.008153 -7.008153 -7.007416 -7.007416 -1.007044 -1.007042 -0.845948 -0.839010 -0.815516 -0.814169 -0.788402 -0.766154 -0.725787 -0.696907 -0.687870 -0.686892 -0.614106 -0.589554 -0.581733 -0.553415 -0.534382 -0.524245 -0.492249 -0.470907 -0.456388 -0.434983 -0.426022 -0.416325 -0.415253 -0.411472 -0.405454 -0.404895 -0.378540 -0.366366 -0.360165 -0.343208 -0.336952 -0.335571 -0.335388 -0.332398 -0.322217 -0.310568 -0.308784 -0.305246 -0.288707 -0.278627 -0.278290 -0.246432 -0.241587 -0.236756 -0.209960 -0.086454 -0.075842 -0.068591 -0.064687 -0.060494 -0.032357 -0.014141 -0.007393 0.030344 0.031674 0.057684 0.080241 0.088356 0.111429 0.113658 0.131334 0.136404 0.170784 0.179710 0.180503 0.182430 0.192830 0.203865 0.212605 0.237906 0.254803 0.257354 0.267031 0.281152 0.293812 0.297671 0.299745 0.314759 0.316254 0.326885 0.337781 0.339026 0.343828 0.355028 0.357072 0.360010 0.364282 0.373468 0.375139 0.382757 0.394228 0.396845 0.408280 0.418058 0.436108 0.448087 0.458629 0.465276 0.480205 0.493674 0.494139 0.498269 0.516973 0.525716 0.530358 0.541466 0.561967 0.597675 0.602776 0.610161 0.610385 0.636349 0.640702 0.644310 0.658901 0.662249 0.672444 0.681495 0.682827 0.697210 0.723869 0.731346 0.734286 0.740751 0.751892 0.803259 0.819343 0.825542 0.832066 0.832674 0.847628 0.894662 0.906427 0.931946 0.939016 0.960314 0.970132 1.003840 1.022426 1.036084 1.045091 1.071083 1.073571 1.126542 1.129661 1.148389 1.159397 1.184528 1.276305 1.279940 1.364212 1.372843 1.692857 1.711246 5.841400 5.842021 5.865668 5.866072 5.873235 5.877638 5.888416 5.889073 5.897079 5.901331 5.903129 5.904324 8.759250 8.799002 8.831642 8.848213 22.191756 22.368604 22.509517 22.525531 22.525892 22.593020 22.603009 22.668200 22.669292 22.676012 22.740566 22.776408 41.488735 41.493008 217.654814 217.700768 217.740775 217.760372 137.016886 137.016891 137.016881 137.016904 29.116449 29.116509 15.955040 15.956153 15.954576 15.955710 15.954770 15.955842 15.955402 15.953113 15.953009 15.954068 15.952965 15.954080 21.398425 21.398410 21.398451 21.398435 20.479727 20.479734 20.496820 20.496820 20.498508 20.498508 20.478758 20.478765 20.497939 20.497939 20.498521 20.498522 2.562841 2.562841 1.866707 2.065243 2.526610 2.514463 2.328835 2.499641 2.118771 2.042021 1.943618 2.159165 1.760805 1.806375 1.806882 1.905616 1.631311 1.686277 1.407961 1.731455 1.547793 1.772101 2.133076 1.719094 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-0.01758 -0.00915 -0.00143 0.00131 -0.02844 0.02573 0.00506 -0.00495 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97487 1.00996 1.08874 0.93705 1.79700 1.78846 1.80178 0.22760 0.22850 0.22782 0.85136 0.74028 0.90650 0.84798 0.69657 0.95578 0.74384 1.22401 0.97487 1.00996 1.08874 0.93705 1.79700 1.78846 1.80178 0.22760 0.22850 0.22782 0.85136 0.74028 0.90650 0.84798 0.69657 0.95579 0.74384 1.22400 0.97485 1.00987 1.09384 0.92372 1.79870 1.78729 1.80122 0.22733 0.22852 0.22779 0.87515 0.72694 0.89996 0.85873 0.65764 0.94285 0.74384 1.22400 0.97485 1.00987 1.09384 0.92372 1.79870 1.78729 1.80122 0.22733 0.22852 0.22779 0.87515 0.72694 0.89996 0.85873 0.65764 0.94285 1.13232 0.85941 0.95242 0.89419 1.00481 1.15418 1.29406 0.25823 0.33182 0.49905 1.13232 0.85941 0.95242 0.89419 1.00481 1.15418 1.29406 0.25823 0.33182 0.49905 1.17433 0.81390 0.75154 0.44923 0.90133 0.90329 0.80567 -0.13043 -0.23347 0.16679 1.17433 0.81390 0.75154 0.44923 0.90133 0.90329 0.80567 -0.13043 -0.23348 0.16680 1.17434 0.81396 0.74835 0.55347 0.90345 0.92991 0.79270 0.06418 0.18763 0.21160 1.17434 0.81396 0.74835 0.55347 0.90345 0.92991 0.79270 0.06418 0.18763 0.21160 1.17433 0.81398 0.74789 0.55179 0.90025 0.93140 0.79887 0.07352 0.18850 0.21157 1.17433 0.81398 0.74789 0.55179 0.90025 0.93140 0.79887 0.07352 0.18850 0.21157 1.17441 0.81393 0.73364 0.71561 0.90812 0.77789 0.86984 0.07359 -0.04392 0.25569 1.17441 0.81393 0.73364 0.71561 0.90812 0.77789 0.86984 0.07359 -0.04392 0.25569 1.17441 0.81393 0.73566 0.71961 0.91418 0.79578 0.84880 0.07447 -0.03466 0.24068 1.17441 0.81393 0.73566 0.71961 0.91418 0.79578 0.84880 0.07447 -0.03467 0.24068 1.17437 0.81396 0.76885 0.26750 0.78098 0.92641 0.84541 0.01845 -0.20726 0.14780 1.17437 0.81396 0.76885 0.26750 0.78098 0.92641 0.84541 0.01845 -0.20727 0.14780 0.51087 0.22062 0.51087 0.22062 0.51086 0.22318 0.51086 0.22318 0.47252 0.15911 0.47252 0.15911 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H H -0.048123 -0.048123 -0.002253 -0.002253 -0.380484 -0.380484 0.397815 0.397822 -0.379593 -0.379594 -0.392099 -0.392097 -0.278794 -0.278795 -0.282849 -0.282852 0.463537 0.463535 0.268512 0.268512 0.265964 0.265962 0.368367 0.368367 0.00000 -1.45728524e-06 1.15742442e+00 3.25682053e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.9419 0.0000 2.9419 -134.3546 -130.8013 -133.8082 0.0000 -4.7770 0.0000 -1.3665 2.1867 -0.8202 0.0000 -4.7770 0.0000 0.0001 -5.9309 0.0039 -0.0002 95.6244 0.0011 0.0000 -1.7482 0.0013 1.2297 -8260.8586 -2654.0482 -356.7221 0.0027 -143.9885 0.0048 0.0041 11.5264 0.0042 -1906.1103 -1519.5859 -510.0679 0.0012 5.7652 0.0015 0 -2450.4411629 4.716E-9 5.65E-4 -1.0159734,1.6257678,-0.6097944,-0.00003,-3.5516131,-0.0000036 C01 [X(C12H6Cl4O2)] -0.0000015 1.1574244 0.0000033 @ 0.000147390 0.000557963 -0.000135916 -0.000146857 0.000557957 0.000135905 -0.000290306 0.000255480 -0.000107521 0.000290116 0.000255620 0.000107839 -0.001599327 0.000758594 -0.000191951 0.001599368 0.000758548 0.000191904 -0.000281612 -0.000195594 0.000070357 0.000282328 -0.000198190 -0.000069477 -0.000230161 -0.000208941 0.000070761 0.000229341 -0.000208272 -0.000072725 -0.000058043 0.000611414 -0.000203535 0.000058614 0.000616127 0.000205190 -0.000339463 -0.001615239 0.000387184 0.000339166 -0.001616717 -0.000386758 0.000000357 0.000697959 -0.000128863 -0.000000497 0.000697760 0.000129722 0.001796480 -0.000403217 0.000126444 -0.001796809 -0.000403070 -0.000127363 0.000096848 0.000158093 -0.000054354 -0.000096052 0.000157500 0.000054320 0.000132786 -0.000180393 0.000064239 -0.000133772 -0.000181396 -0.000065352 -0.000288981 -0.000435974 0.000112642 0.000289086 -0.000436013 -0.000112692 317.93919999999986 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000097032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H6Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9642.inp" -scrdir="/scratch/" chk=000097032-Freq.chk nprocshared=4 mem=3GB #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 000097032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001797 0.000565 0.008136 0.002700 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.657392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.9246964623 224 504 224 81 81 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 24 24 24 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 0 317.93919999999986 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.800572 0.000000 5.548829 9.282143 0.000000 9.282135 5.548830 7.699634 0.000000 3.065164 9.272688 2.988967 9.195426 0.000000 9.272686 3.065163 9.195430 2.988969 10.017480 0.000000 4.132949 5.335976 4.119226 5.310778 4.264721 5.753778 0.000000 5.335973 4.132952 5.310781 4.119223 5.753777 4.264722 1.489212 0.000000 4.619314 6.548667 2.784282 5.569096 3.716551 6.585532 1.422420 2.532732 0.000000 6.548666 4.619315 5.569095 2.784280 6.585531 3.716552 2.532731 1.422419 3.021842 0.000000 2.808258 5.607730 4.624095 6.527509 3.763182 6.608655 1.420967 2.531608 2.440462 3.769821 0.000000 5.607728 2.808262 6.527512 4.624090 6.608654 3.763181 2.531608 1.420966 3.769819 2.440458 3.021167 0.000000 1.830386 6.950240 4.084535 7.685160 2.480448 7.982265 2.440191 3.809790 2.789218 4.929825 1.400371 4.396866 0.000000 6.950235 1.830386 7.685166 4.084537 7.982264 2.480450 3.809791 2.440193 4.929825 2.789219 4.396865 1.400369 5.784171 0.000000 4.088437 7.728927 1.808427 6.906313 2.421694 7.970674 2.457865 3.822504 1.403091 4.401286 2.815726 4.945692 2.413143 6.203249 0.000000 7.728923 4.088437 6.906314 1.808428 7.970672 2.421695 3.822502 2.457863 4.401286 1.403090 4.945691 2.815721 6.203247 2.413143 5.792100 0.000000 2.777399 7.944945 2.782693 7.899161 1.388132 8.630690 2.877207 4.366406 2.463219 5.237112 2.476969 5.242909 1.418928 6.606768 1.418234 6.610441 0.000000 7.944941 2.777398 7.899164 2.782695 8.630689 1.388133 4.366406 2.877207 5.237112 2.463220 5.242909 2.476965 6.606768 1.418928 6.610442 1.418235 7.243551 0.000000 5.712323 6.726602 2.888635 4.959563 4.574219 6.323266 2.190017 2.761345 1.093900 2.761231 3.439983 4.074891 3.882409 5.018294 2.153331 4.048190 3.439836 5.058820 0.000000 6.726606 5.712323 4.959565 2.888626 6.323271 4.574216 2.761348 2.190018 2.761237 1.093899 4.074898 3.439981 5.018298 3.882410 4.048194 2.153327 5.058825 3.439835 2.274810 0.000000 2.926366 5.009899 5.717071 6.720849 4.637727 6.372924 2.192182 2.765978 3.442217 4.080719 1.093744 2.767624 2.159469 4.056644 3.908652 5.044714 3.454502 5.076611 4.362431 4.591972 0.000000 5.009896 2.926374 6.720846 5.717069 6.372918 4.637730 2.765974 2.192179 4.080710 3.442214 2.767622 1.093747 4.056643 2.159470 5.044709 3.908649 5.076606 3.454502 4.591959 4.362429 2.286987 0.000000 2.467162 9.447678 3.984128 9.822467 0.995610 10.438309 4.721802 6.192556 4.428400 7.147428 3.933185 6.896089 2.538861 8.289025 3.254968 8.504147 1.967020 9.052521 5.374532 6.983693 4.630541 6.528861 0.000000 9.447677 2.467161 9.822472 3.984131 10.438310 0.995611 6.192558 4.721804 7.147429 4.428401 6.896091 3.933186 8.289028 2.538864 8.504149 3.254970 9.052523 1.967022 6.983688 5.374531 6.528867 4.630546 10.789359 0.000000 C12H6Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:9,11,10,12,7,8,15,13,16,14,17,18,3,1,4,2,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/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/rA:24ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4079818 0.1327634 0.1040471 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= 9316 NPrTT= 45542 LenC2= 7518 LenP2D= 23374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 205 205 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2450.14627667787 -2450.12949717137 0.016779506495 -2450.37522058303 -0.245723411652 -2450.34619413082 0.029026452210 -2450.43287786556 -0.086683734748 -2450.44036681905 -0.007488953486 -2450.44084820228 -0.000481383233 -2450.44088862099 -0.000040418709 -2450.44089145813 -0.000002837141 -2450.44116294324 -0.000271485104 -2450.44116269250 0.000000250739 -2450.44116282654 -0.000000134040 -2450.44116328188 -0.000000455343 -2450.44116330650 -0.000000024617 -2450.44116330754 -0.000000001041 -2450.44116330775 -0.000000000214 -2450.44116330773 0.000000000021 -2450.44116330778 -0.000000000049 -2450.44116331 18 2.442385715583e+03 -9.076880102045e+03 2.543128526692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399974. IVT= 172174 IEndB= 172174 NGot= 402653184 MDV= 84948411 LenX= 84948411 LenY= 84897794 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= 25200 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323235332. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.54D-14 1.33D-09 XBig12= 7.49D+02 2.15D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.54D-14 1.33D-09 XBig12= 1.42D+02 3.54D+00. 72 vectors produced by pass 2 Test12= 1.54D-14 1.33D-09 XBig12= 7.40D-01 1.27D-01. 72 vectors produced by pass 3 Test12= 1.54D-14 1.33D-09 XBig12= 2.06D-03 4.43D-03. 69 vectors produced by pass 4 Test12= 1.54D-14 1.33D-09 XBig12= 6.02D-07 6.92D-05. 21 vectors produced by pass 5 Test12= 1.54D-14 1.33D-09 XBig12= 7.83D-11 1.88D-06. 3 vectors produced by pass 6 Test12= 1.54D-14 1.33D-09 XBig12= 5.08D-14 4.60D-08. 1 vectors produced by pass 7 Test12= 1.54D-14 1.33D-09 XBig12= 2.19D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.694 0.000 208.774 0.082 0.000 75.445 538.311 0.000 426.100 -2.057 0.000 118.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1462.900S 2017-06-21T14:24:08.000+02:00 -100.74042 -100.74042 -100.71741 -100.71741 -18.82296 -18.82296 -10.01129 -10.01128 -9.99602 -9.99601 -9.98921 -9.98920 -9.95310 -9.95296 -9.94546 -9.94545 -9.94168 -9.94167 -9.21924 -9.21923 -9.19619 -9.19619 -7.04482 -7.04482 -7.03159 -7.03159 -7.03080 -7.03080 -7.02245 -7.02245 -7.00815 -7.00815 -7.00742 -7.00742 -1.00704 -1.00704 -0.84595 -0.83901 -0.81552 -0.81417 -0.78840 -0.76615 -0.72579 -0.69691 -0.68787 -0.68689 -0.61411 -0.58955 -0.58173 -0.55341 -0.53438 -0.52424 -0.49225 -0.47091 -0.45639 -0.43498 -0.42602 -0.41632 -0.41525 -0.41147 -0.40545 -0.40489 -0.37854 -0.36637 -0.36016 -0.34321 -0.33695 -0.33557 -0.33539 -0.33240 -0.32222 -0.31057 -0.30878 -0.30525 -0.28871 -0.27863 -0.27829 -0.24643 -0.24159 -0.23676 -0.20996 -0.08645 -0.07584 -0.06859 -0.06469 -0.06049 -0.03236 -0.01414 -0.00739 0.03034 0.03167 0.05768 0.08024 0.08836 0.11143 0.11366 0.13133 0.13640 0.17078 0.17971 0.18050 0.18243 0.19283 0.20387 0.21261 0.23791 0.25480 0.25735 0.26703 0.28115 0.29381 0.29767 0.29974 0.31476 0.31625 0.32689 0.33778 0.33903 0.34383 0.35503 0.35707 0.36001 0.36428 0.37347 0.37514 0.38276 0.39423 0.39684 0.40828 0.41806 0.43611 0.44809 0.45863 0.46528 0.48021 0.49367 0.49414 0.49827 0.51697 0.52572 0.53036 0.54147 0.56197 0.59768 0.60278 0.61016 0.61039 0.63635 0.64070 0.64431 0.65890 0.66225 0.67244 0.68149 0.68283 0.69721 0.72387 0.73135 0.73429 0.74075 0.75189 0.80326 0.81934 0.82554 0.83207 0.83267 0.84763 0.89466 0.90643 0.93195 0.93902 0.96031 0.97013 1.00384 1.02243 1.03608 1.04509 1.07108 1.07357 1.12654 1.12966 1.14839 1.15940 1.18453 1.27631 1.27994 1.36421 1.37284 1.69286 1.71125 5.84140 5.84202 5.86567 5.86607 5.87324 5.87764 5.88842 5.88907 5.89708 5.90133 5.90313 5.90433 8.75925 8.79900 8.83164 8.84821 22.19176 22.36860 22.50952 22.52553 22.52589 22.59302 22.60301 22.66820 22.66929 22.67601 22.74057 22.77641 41.48873 41.49301 217.65481 217.70077 217.74078 217.76037 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H H -0.048123 -0.048123 -0.002254 -0.002255 -0.380485 -0.380485 0.397816 0.397821 -0.379596 -0.379597 -0.392096 -0.392094 -0.278797 -0.278796 -0.282846 -0.282847 0.463540 0.463536 0.268512 0.268512 0.265963 0.265961 0.368367 0.368367 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 16 17 18 Cl Cl Cl Cl O O C C C C C C C C C C C C -0.048123 -0.048123 -0.002254 -0.002255 -0.012118 -0.012118 0.397816 0.397821 -0.111084 -0.111085 -0.126133 -0.126133 -0.278797 -0.278796 -0.282846 -0.282847 0.463540 0.463536 0.00000 -5.76414773e-07 -1.15742655e+00 -7.76842926e-06 2.95693823e+02 7.87999159e-05 2.08773634e+02 8.20832685e-02 -6.26621067e-05 7.54448216e+01 0.0016 0.0025 0.0027 6.7293 6.9487 7.7606 24.2555 54.3359 60.9772 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 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 24.2539 54.3311 60.9768 100.6753 101.5813 146.0011 171.9785 186.3592 190.2672 201.8999 215.9343 256.4658 273.0831 281.4651 307.8682 353.4947 356.7288 366.2129 402.0254 453.2683 453.9222 462.1306 489.0172 491.4734 545.5316 546.3633 575.7123 602.2810 638.7280 713.8542 715.1286 730.6799 750.6056 751.7833 813.5872 858.4580 874.5405 880.6117 887.4692 891.8486 1046.0001 1050.4422 1070.9925 1143.7074 1150.6222 1228.7282 1241.0708 1268.6398 1282.7252 1312.0018 1347.7106 1375.7671 1407.9151 1408.5635 1457.3119 1495.3477 1552.4581 1565.1209 1603.9292 1608.7855 3162.1846 3165.0659 3165.6744 3168.5764 3485.8521 3486.4981 22.1001 8.5076 13.8584 12.3899 13.5452 29.7306 9.4851 17.3048 18.7517 4.7847 4.7626 11.8519 7.5385 7.9263 8.8112 18.4513 16.2664 6.9783 7.9152 1.1033 1.1054 7.0370 5.1595 5.3642 4.5210 5.7531 11.8257 4.5061 4.2906 4.3572 5.2969 8.4726 9.6270 8.5431 6.9524 1.4288 1.5121 1.3642 3.8531 1.8587 3.6663 3.4821 3.4918 1.5008 1.6101 1.7607 1.6936 1.5194 1.7431 4.1307 3.5391 5.2127 4.2279 6.2241 3.7539 4.9901 5.5761 7.0423 7.5710 8.4052 1.0922 1.0929 1.0911 1.0924 1.0649 1.0650 0.0077 0.0148 0.0304 0.0740 0.0823 0.3734 0.1653 0.3541 0.4000 0.1149 0.1308 0.4593 0.3312 0.3700 0.4921 1.3584 1.2196 0.5514 0.7537 0.1336 0.1342 0.8855 0.7270 0.7634 0.7927 1.0118 2.3093 0.9630 1.0313 1.3082 1.5960 2.6651 3.1957 2.8448 2.7114 0.6204 0.6814 0.6233 1.7880 0.8710 2.3634 2.2638 2.3598 1.1566 1.2559 1.5662 1.5369 1.4408 1.6899 4.1893 3.7874 5.8130 4.9378 7.2757 4.6971 6.5742 7.9181 10.1639 11.4756 12.8173 6.4348 6.4504 6.4422 6.4620 7.6237 7.6272 0.0179 0.0542 0.1446 0.0001 0.0032 0.0073 0.1122 0.0883 0.7470 0.7935 0.0927 0.0744 0.8285 12.8179 7.0746 1.9611 0.7174 4.0860 3.3594 19.8565 262.9121 6.9012 0.2888 2.6595 22.6944 2.0258 78.1250 11.2657 0.0552 0.2993 10.1622 13.2912 21.3179 123.4518 20.2588 54.2482 1.2548 7.6943 0.0799 1.7033 2.0327 0.0648 97.3415 339.8705 62.9886 242.0096 0.0274 8.9926 13.2206 39.2415 3.1010 98.2872 46.4356 2.5977 346.9939 8.1394 93.8785 7.8784 0.0271 0.0516 0.1522 2.8607 0.0997 0.0140 144.0279 53.8725 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.10 0.36 0.00 0.10 -0.36 -0.01 -0.10 -0.36 0.01 -0.10 0.36 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.14 0.01 -0.04 0.14 -0.01 0.03 0.13 0.01 0.03 -0.13 0.00 0.04 0.14 0.00 0.04 -0.14 -0.01 -0.04 -0.15 0.01 -0.04 0.15 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.08 -0.23 0.02 -0.08 0.23 -0.02 0.07 0.23 0.02 0.07 -0.23 -0.01 0.03 0.10 0.01 0.03 -0.10 -0.07 0.03 0.08 -0.07 -0.03 0.08 0.07 0.03 0.08 0.07 -0.03 0.08 0.00 0.05 0.24 0.00 -0.05 0.24 0.00 0.00 -0.28 0.00 0.00 -0.28 0.02 0.00 -0.22 0.02 0.00 -0.22 -0.02 0.00 -0.22 -0.02 0.00 -0.22 -0.02 0.01 -0.06 -0.02 -0.01 -0.06 0.02 0.01 -0.06 0.02 -0.01 -0.06 0.00 0.02 0.04 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