Gaussian 09 GINC-KIMIK2123 CBGUSER 000092590 EM64L-G09RevD.01 19-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 226.42139999999995 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4480.inp" -scrdir="/scratch/" chk=000092590.chk nprocshared=8 mem=31GB #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 000092590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 7 13 8 14 9 15 10 11 10 12 11 12 1.7311 1.7313 1.7316 1.3657 0.9728 1.3658 0.9728 1.3657 0.9729 1.3948 1.3949 1.3948 1.3949 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 4 4 10 5 5 10 6 6 11 1 1 7 2 2 7 3 3 8 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 7 8 8 7 9 9 8 9 9 108.4798 108.4724 108.4759 120.0032 119.9893 120.0075 120.0001 119.9907 120.0092 120.008 119.998 119.9939 119.9934 120.0141 119.9925 119.9957 120.0045 119.9997 119.9984 120.0044 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 11 10 12 11 12 1 8 1 8 2 9 2 9 1 7 1 7 3 9 3 9 2 7 2 7 3 8 3 8 -179.977 -0.0539 0.02 179.9765 179.9924 0.002 -0.0063 179.9373 -179.9294 0.0142 0.0082 -179.9326 179.9313 -0.0095 -0.1141 179.9423 179.9294 -0.0142 0.0675 -179.947 -179.976 0.0095 0.0735 -179.9857 -179.9361 0.0047 -0.0288 179.9857 179.9808 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3604 LenP2D= 11894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.17D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02144 0.02145 0.02145 0.02154 0.02154 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.14256 0.16000 0.16001 0.18449 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25210 0.28494 0.29051 0.32357 0.32387 0.42744 0.42749 0.46473 0.46479 0.46858 0.50528 0.51794 0.51804 0.52003 0.52800 0.52809 0.54023 RFO step: Lambda=-6.18449521D-06. 1 2 0.00052137 0.00000071 0.00000043 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.42821 3.42823 3.42799 2.62147 1.88151 2.62166 1.88152 2.62160 1.88150 2.66703 2.67674 2.67660 2.66700 2.66697 2.67671 1.91701 1.91671 1.91715 2.06709 2.14536 2.07074 2.14536 2.06740 2.07042 2.06729 2.14519 2.07070 2.09964 2.06528 2.11826 2.06546 2.09978 2.11794 2.09972 2.06517 2.11830 3.14159 -0.00005 0.00013 -3.14149 -3.14156 0.00002 -0.00006 3.14156 3.14158 0.00001 0.00008 -3.14158 -3.14156 -0.00004 0.00004 -3.14158 -3.14153 0.00004 0.00001 3.14155 3.14157 -0.00007 -0.00006 -3.14158 3.14154 0.00001 0.00000 -3.14155 3.14158 0.00004 0.00016 0.00017 0.00015 -0.00076 -0.00024 -0.00074 -0.00023 -0.00076 -0.00023 -0.00012 0.00016 0.00016 -0.00012 -0.00013 0.00016 0.00013 0.00015 0.00012 0.00024 0.00011 -0.00035 0.00012 0.00024 -0.00035 0.00024 0.00011 -0.00035 -0.00036 0.00001 0.00035 0.00000 -0.00036 0.00035 -0.00036 0.00001 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00160 0.00158 0.00157 -0.00012 0.00026 -0.00013 0.00026 -0.00012 0.00026 -0.00047 -0.00054 -0.00054 -0.00046 -0.00045 -0.00054 -0.00051 -0.00055 -0.00052 0.00052 0.00058 -0.00111 0.00058 0.00052 -0.00110 0.00052 0.00059 -0.00111 -0.00014 -0.00096 0.00111 -0.00098 -0.00013 0.00111 -0.00015 -0.00095 0.00110 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00007 0.00002 -0.00152 -0.00059 -0.00147 -0.00057 -0.00152 -0.00059 0.00010 0.00070 0.00068 0.00011 0.00007 0.00067 0.00078 0.00095 0.00077 0.00078 0.00011 -0.00088 0.00012 0.00077 -0.00090 0.00078 0.00010 -0.00088 -0.00131 0.00043 0.00089 0.00041 -0.00129 0.00088 -0.00129 0.00040 0.00090 -0.00007 0.00003 -0.00008 -0.00004 -0.00001 0.00000 0.00009 0.00006 0.00000 -0.00004 -0.00010 -0.00003 0.00000 0.00007 -0.00004 0.00000 -0.00008 -0.00005 -0.00002 0.00006 0.00002 0.00010 0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00007 0.00001 -0.00006 0.00164 0.00165 0.00160 -0.00165 -0.00033 -0.00161 -0.00031 -0.00164 -0.00033 -0.00037 0.00015 0.00014 -0.00035 -0.00038 0.00014 0.00026 0.00040 0.00025 0.00130 0.00069 -0.00199 0.00070 0.00130 -0.00200 0.00130 0.00069 -0.00199 -0.00145 -0.00054 0.00199 -0.00057 -0.00142 0.00199 -0.00144 -0.00056 0.00200 -0.00003 0.00004 -0.00010 -0.00007 -0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00003 -0.00008 -0.00002 -0.00001 0.00006 -0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00004 0.00002 0.00007 0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00001 -0.00004 3.42985 3.42988 3.42959 2.61983 1.88118 2.62006 1.88120 2.61996 1.88118 2.66667 2.67689 2.67674 2.66665 2.66659 2.67685 1.91727 1.91711 1.91740 2.06839 2.14605 2.06875 2.14606 2.06870 2.06842 2.06859 2.14588 2.06871 2.09819 2.06474 2.12025 2.06489 2.09836 2.11994 2.09828 2.06461 2.12030 3.14155 -0.00001 0.00003 -3.14155 -3.14158 0.00001 0.00002 -3.14158 3.14158 -0.00002 -0.00001 3.14158 -3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000760 0.000229 0.001706 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.964495e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 7 13 8 14 9 15 10 11 10 12 11 12 1.8141 1.8141 1.814 1.3872 0.9957 1.3873 0.9957 1.3873 0.9956 1.4113 1.4165 1.4164 1.4113 1.4113 1.4165 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 8 9 4 4 10 5 5 10 6 6 11 1 1 7 2 2 7 3 3 8 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 10 11 11 10 12 12 11 12 12 7 8 8 7 9 9 8 9 9 109.8363 109.8192 109.8447 118.4355 122.9199 118.6446 122.9202 118.4534 118.6264 118.4471 122.9103 118.6426 120.3006 118.3317 121.3676 118.3421 120.3088 121.3491 120.3048 118.3255 121.3696 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004 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 13 13 14 14 15 15 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 6 6 12 12 6 6 11 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 7 7 8 8 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 10 11 10 12 11 12 1 8 1 8 2 9 2 9 1 7 1 7 3 9 3 9 2 7 2 7 3 8 3 179.9996 -0.0031 0.0074 -179.9941 -179.9983 0.0013 -0.0034 -180.002 179.9993 0.0006 0.0045 180.0004 -179.9982 -0.0023 0.0023 -179.999 -179.9962 0.0025 0.0004 179.9974 -180.001 -0.004 -0.0036 180.0005 179.9967 0.0009 -0.0002 180.0027 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.42139999999995 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.414302 0.000000 5.414887 5.415172 0.000000 2.960096 2.960085 5.887039 0.000000 2.960562 5.886802 2.960374 4.781543 0.000000 5.886766 2.960693 2.960673 4.781586 4.781580 0.000000 2.712231 2.712546 4.521298 1.365742 3.662901 3.663125 0.000000 2.712508 4.520987 2.712828 3.662856 1.365815 3.663055 2.415816 0.000000 4.521033 2.712653 2.712931 3.662984 3.663081 1.365733 2.416088 2.416090 0.000000 1.731070 4.009893 4.010191 2.390805 2.390829 4.155697 1.394825 1.394824 2.789964 0.000000 4.009695 1.731281 4.010249 2.390734 4.155521 2.390940 1.394938 2.789707 1.394924 2.416097 0.000000 4.009893 4.009996 1.731557 4.155483 2.390813 2.390855 2.789741 1.394936 1.394964 2.416115 2.416040 0.000000 3.929647 2.334727 6.263645 0.972784 5.547438 4.685191 1.911491 4.327098 3.777082 3.188028 2.388461 4.558094 0.000000 2.335341 6.263398 3.929970 4.685210 0.972820 5.547540 3.777063 1.911496 4.327373 2.388560 4.558182 3.188062 5.550545 0.000000 6.263406 3.930315 2.335275 5.547530 4.685169 0.972865 4.327378 3.777211 1.911498 4.558325 3.188189 2.388589 5.550584 5.550567 0.000000 0.6471154 0.6469644 0.3235200 -18.81736 -10.00500 -10.00498 -10.00496 -9.97643 -9.97642 -9.97639 -9.22048 -9.22047 -9.22044 -7.04600 -7.04599 -7.04597 -7.03240 -7.03239 -7.03237 -7.03165 -7.03164 -7.03161 -1.02335 -1.01877 -1.01875 -0.85915 -0.84237 -0.84227 -0.77929 -0.69379 -0.69378 -0.59867 -0.59865 -0.57881 -0.50576 -0.49634 -0.49632 -0.46662 -0.43683 -0.41687 -0.41683 -0.38147 -0.38145 -0.34389 -0.34388 -0.33908 -0.32785 -0.32781 -0.31507 -0.31200 -0.31198 -0.29915 -0.26374 -0.21185 -0.21185 -0.05207 -0.04651 -0.04650 0.00973 0.00981 0.04061 0.05679 0.05683 0.09407 0.15449 0.16716 0.16717 0.23120 0.23121 0.23804 0.23810 0.23850 0.31500 0.31504 0.32727 0.34745 0.34750 0.37242 0.37990 0.37997 0.38685 0.38933 0.38944 0.41591 0.47236 0.47240 0.48767 0.49808 0.49809 0.52448 0.54482 0.56824 0.58400 0.64988 0.65012 0.65014 0.66274 0.66279 0.71277 0.71673 0.71677 0.72636 0.72638 0.77145 0.78582 0.78589 0.82783 0.86143 0.86147 0.89053 0.94834 0.94842 1.00753 1.04948 1.04954 1.06111 1.06116 1.09188 1.16662 1.16672 1.18620 1.66250 1.73615 1.73617 5.84305 5.84965 5.84968 5.86957 5.87700 5.87702 5.90190 5.90294 5.90297 8.78012 8.88548 8.88557 22.17533 22.52171 22.52174 22.64040 22.64045 22.78134 41.47474 41.51210 41.51213 217.68268 217.81223 217.81234 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 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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 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97470 1.00945 1.09159 0.92744 1.79891 1.78612 1.80331 0.22702 0.22808 0.22741 0.88090 0.71862 0.92958 0.83370 0.57898 0.96177 0.74383 1.22402 0.97470 1.00945 1.09160 0.92747 1.79623 1.78880 1.80331 0.22722 0.22789 0.22741 0.84742 0.75206 0.92959 0.77153 0.64125 0.96181 0.74383 1.22402 0.97470 1.00945 1.09161 0.92746 1.78240 1.80262 1.80331 0.22842 0.22668 0.22741 0.67070 0.92864 0.92958 0.51398 0.89903 0.96191 1.13225 0.85947 0.94924 0.88282 1.01650 1.15720 1.30730 0.24874 0.32182 0.51413 1.13225 0.85947 0.94926 0.88288 1.18352 0.99006 1.30732 0.38131 0.18923 0.51414 1.13225 0.85947 0.94925 0.88284 1.06039 1.11325 1.30730 0.22576 0.34478 0.51411 1.17431 0.81396 0.77309 0.17865 0.79156 0.94899 0.84171 -0.00552 -0.41566 0.16185 1.17431 0.81396 0.77308 0.17874 0.89602 0.84450 0.84173 -0.26158 -0.15919 0.16185 1.17431 0.81396 0.77309 0.17869 0.92321 0.81731 0.84169 -0.36385 -0.05669 0.16190 1.17412 0.81406 0.72280 0.70810 0.90686 0.81005 0.95340 0.29081 0.07947 0.29948 1.17412 0.81406 0.72278 0.70827 0.88850 0.82819 0.95338 0.29651 0.07398 0.29953 1.17412 0.81406 0.72275 0.70845 0.77962 0.93692 0.95334 -0.03161 0.40163 0.29945 0.48419 0.15843 0.48419 0.15841 0.48415 0.15842 0.0007 -0.0005 -0.0003 0.0009 -86.8617 -86.8558 -89.8545 -0.0006 -0.0006 0.0052 0.9956 1.0016 -1.9972 -0.0006 -0.0006 0.0052 4.7341 -40.2627 -0.0573 -4.7290 40.2596 -0.0131 0.0026 -0.0003 -0.0213 -0.0001 -1709.8796 -1709.4642 -91.0774 -0.0123 -0.0091 -0.0096 0.0840 0.0132 0.0272 -569.8739 -320.2710 -320.2004 0.0081 0.0395 -0.0042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.573973 0.000000 5.573742 5.573700 0.000000 3.007203 3.062268 6.027897 0.000000 3.061971 6.028568 3.007664 4.867383 0.000000 6.028159 3.007668 3.061573 4.867533 4.867588 0.000000 2.804728 2.781603 4.641236 1.387224 3.748882 3.713904 0.000000 2.781385 4.641800 2.804668 3.713835 1.387325 3.748824 2.465583 0.000000 4.641423 2.804823 2.781244 3.748662 3.714145 1.387289 2.465398 2.465647 0.000000 1.814130 4.094686 4.113909 2.404322 2.463062 4.214041 1.411332 1.416393 2.827454 0.000000 4.114207 1.814139 4.094351 2.463037 4.214441 2.404497 1.416469 2.827825 1.411301 2.432054 0.000000 4.094372 4.114238 1.814014 4.213896 2.404619 2.462970 2.827389 1.411316 1.416455 2.431747 2.431991 0.000000 4.002406 2.455632 6.456072 0.995651 5.675366 4.812399 1.962926 4.426240 3.911502 3.238557 2.507626 4.669307 0.000000 2.455058 6.456375 4.002854 4.811778 0.995655 5.675307 3.911348 1.962821 4.426227 2.507397 4.669472 3.238627 5.715070 0.000000 6.456266 4.002866 2.454932 5.675407 4.812328 0.995648 4.426229 3.911581 1.963078 4.669356 3.238736 2.507637 5.715605 5.715426 0.000000 0.6155293 0.6154602 0.3077474 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= 141 141 141 141 141 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3583 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 141 141 141 141 141 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1835.26334527200 -1835.26524951274 -0.001904240734 -1835.42177114249 -0.156521629749 -1835.41760241246 0.004168730026 -1835.45325021225 -0.035647799784 -1835.45343321931 -0.000183007066 -1835.45343793666 -0.000004717350 -1835.45343898697 -0.000001050304 -1835.45356081468 -0.000121827716 -1835.45356101981 -0.000000205128 -1835.45356091939 0.000000100415 -1835.45356104051 -0.000000121118 -1835.45356104085 -0.000000000333 -1835.45356104089 -0.000000000039 -1835.45356104090 -0.000000000018 -1835.45356104090 0.000000000005 -1835.45356104092 -0.000000000018 -1835.45356104 17 1.830630225203e+03 -6.360523938620e+03 1.687360848635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 4160749568 MDV= 4096527914 LenX= 4096527914 LenY= 4096504973 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65473939e-04 -2.07815973e-04 -1.06662690e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 8 6 6 6 6 6 6 1 1 1 0.017561163 -0.035107540 0.000001159 0.021544184 0.032675207 -0.000000850 -0.038841577 0.002366244 0.000000296 0.009337086 -0.023239724 -0.000032256 -0.024761390 0.003437007 0.000046408 0.015330408 0.019680267 0.000011338 0.002570502 0.000795363 0.000100857 -0.000740286 -0.002561055 -0.000083546 -0.001833229 0.001745962 -0.000035727 0.001098678 0.025948380 -0.000010792 -0.023054543 -0.011868152 -0.000011682 0.021756943 -0.013904856 0.000006452 0.013201768 0.016696744 0.000002288 0.007833937 -0.019772491 -0.000001972 -0.021003642 0.003108644 0.000008027 0.038841577 0.014796506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1835.46885740983 -1835.46894730594 -0.000089896113 -1835.46892336478 0.000023941161 -1835.46896419999 -0.000040835208 -1835.46896533441 -0.000001134427 -1835.46896539886 -0.000000064444 -1835.46896539999 -0.000000001126 -1835.46896540001 -0.000000000023 -1835.46896539997 0.000000000036 -1835.46896540 9 1.829642016123e+03 -6.311037825176e+03 1.663350824215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943055. IVT= 88180 IEndB= 88180 NGot= 4160749568 MDV= 4096527914 LenX= 4096527914 LenY= 4096504973 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= 11325 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 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 -100.737588 -100.737583 -100.737581 -18.823483 -18.823474 -18.823462 -10.015883 -10.015879 -10.015854 -9.988967 -9.988958 -9.988932 -9.216152 -9.216149 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22400 0.97495 1.00980 1.09315 0.92882 1.79869 1.78500 1.80334 0.22739 0.22859 0.22764 0.87392 0.69872 0.92715 0.86072 0.61025 0.97456 0.74385 1.22400 0.97495 1.00980 1.09317 0.92881 1.79571 1.78798 1.80334 0.22759 0.22838 0.22764 0.83658 0.73609 0.92716 0.80015 0.67073 0.97454 0.74385 1.22400 0.97495 1.00980 1.09317 0.92880 1.78114 1.80256 1.80334 0.22898 0.22700 0.22764 0.64853 0.92416 0.92716 0.54555 0.92535 0.97459 1.13231 0.85941 0.95174 0.89515 0.99634 1.15001 1.30868 0.24941 0.33097 0.51544 1.13231 0.85941 0.95176 0.89518 1.16687 0.97939 1.30868 0.38107 0.19928 0.51543 1.13231 0.85941 0.95173 0.89513 1.05623 1.09012 1.30866 0.24000 0.34043 0.51545 1.17437 0.81401 0.77121 0.22909 0.78440 0.93379 0.83541 -0.00203 -0.30199 0.17376 1.17437 0.81401 0.77119 0.22911 0.88519 0.83301 0.83541 -0.21027 -0.09316 0.17376 1.17437 0.81401 0.77121 0.22907 0.90769 0.81048 0.83540 -0.24310 -0.06068 0.17380 1.17427 0.81408 0.72094 0.73526 0.88138 0.77904 0.93858 0.18140 0.05438 0.29544 1.17427 0.81408 0.72092 0.73531 0.86760 0.79283 0.93856 0.18715 0.04884 0.29544 1.17427 0.81408 0.72093 0.73530 0.74170 0.91877 0.93858 -0.01462 0.25041 0.29539 0.47155 0.16132 0.47156 0.16133 0.47154 0.16133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C C C H H H 0.009459 0.009525 0.009456 -0.389452 -0.389382 -0.389465 0.587984 0.587371 0.587758 -0.574788 -0.575009 -0.574819 0.367126 0.367106 0.367130 0.00000 4.25572782e-04 1.99018756e-04 9.36686147e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 0.0005 0.0002 0.0012 -86.4868 -86.4922 -90.6090 -0.0003 -0.0003 -0.0005 1.3759 1.3704 -2.7463 -0.0003 -0.0003 -0.0005 9.7996 -42.4633 0.0294 -9.7726 42.4654 0.0134 0.0016 -0.0041 0.0082 0.0017 -1779.8674 -1780.1286 -92.4083 -0.0178 -0.0354 -0.0060 -0.0691 -0.0401 -0.0759 -593.3486 -337.1185 -337.1546 -0.0250 -0.0148 0.0007 0 -1835.4689654 5.179E-9 5.009E-4 1.0229204,1.0188865,-2.0418069,-0.0002016,-0.0002324,-0.0003704 C01 [X(C6H3Cl3O3)] 0.0004256 0.000199 0.0000937 @ 0.000167324 -0.000098609 0.000001517 0.000008492 0.000196164 0.000001472 -0.000159708 -0.000093205 0.000000219 -0.000709003 0.000402987 -0.000002035 0.000701894 0.000405708 0.000001305 0.000005476 -0.000811497 -0.000000684 0.001431280 -0.000542228 0.000004948 -0.001169049 -0.000952718 -0.000003467 -0.000240631 0.001497782 0.000000033 -0.000341225 0.000764518 -0.000000665 -0.000511937 -0.000672897 -0.000004326 0.000822689 -0.000081894 0.000003889 -0.000038603 -0.000245170 -0.000000098 -0.000197663 0.000142790 -0.000001758 0.000230664 0.000088268 -0.000000351 226.42139999999995 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000092590 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.42139999999995 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5026.inp" -scrdir="/scratch/" chk=000092590-Freq.chk nprocshared=8 mem=31GB #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 000092590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.001505 0.000503 0.002345 0.000868 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -8.605463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.5760123886 150 336 150 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.000000 5.573973 0.000000 5.573743 5.573700 0.000000 3.007204 3.062267 6.027897 0.000000 3.061971 6.028568 3.007664 4.867384 0.000000 6.028159 3.007669 3.061572 4.867534 4.867588 0.000000 2.804728 2.781603 4.641236 1.387224 3.748882 3.713904 0.000000 2.781385 4.641800 2.804668 3.713835 1.387325 3.748824 2.465582 0.000000 4.641423 2.804822 2.781244 3.748662 3.714145 1.387289 2.465398 2.465647 0.000000 1.814130 4.094686 4.113909 2.404323 2.463062 4.214041 1.411332 1.416393 2.827454 0.000000 4.114208 1.814139 4.094352 2.463037 4.214441 2.404497 1.416469 2.827825 1.411301 2.432055 0.000000 4.094372 4.114238 1.814014 4.213896 2.404619 2.462969 2.827388 1.411316 1.416455 2.431747 2.431991 0.000000 4.002405 2.455632 6.456072 0.995650 5.675366 4.812399 1.962927 4.426239 3.911502 3.238557 2.507625 4.669307 0.000000 2.455057 6.456375 4.002854 4.811778 0.995655 5.675306 3.911347 1.962821 4.426227 2.507396 4.669472 3.238627 5.715069 0.000000 6.456266 4.002866 2.454932 5.675407 4.812328 0.995647 4.426229 3.911581 1.963078 4.669356 3.238736 2.507636 5.715605 5.715426 0.000000 C6H3Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.42139999999995 AuxInfo=1/0/N:10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClOOOC3C3C3C3C3C3HHH/rB:;;;;;s4;s5;s6;s1s7s8;s2s7s9;s3s8s9;s4;s5;s6;/rC:;;;;;;;;;;;;;;; 0.6155292 0.6154602 0.3077474 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= 4095 NPrTT= 19959 LenC2= 3583 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 141 141 141 141 141 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1835.29766485634 -1835.28231421372 0.015350642624 -1835.43549255387 -0.153178340150 -1835.42399462328 0.011497930592 -1835.46485464578 -0.040860022496 -1835.46879060107 -0.003935955297 -1835.46883779610 -0.000047195022 -1835.46884352411 -0.000005728014 -1835.46896762998 -0.000124105871 -1835.46896782876 -0.000000198785 -1835.46896781104 0.000000017722 -1835.46896783293 -0.000000021882 -1835.46896783352 -0.000000000591 -1835.46896783360 -0.000000000084 -1835.46896783360 0.000000000000 -1835.46896783360 -0.000000000005 -1835.46896783 16 1.829642025857e+03 -6.311037869570e+03 1.663350863491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943295. IVT= 88420 IEndB= 88420 NGot= 4160749568 MDV= 4096527674 LenX= 4096527674 LenY= 4096504733 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859745. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 2.94D+02 7.84D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 6.38D+01 1.19D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 6.87D-01 2.05D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 2.54D-03 7.58D-03. 43 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 7.18D-07 1.22D-04. 18 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 9.48D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 2.00D-14 2.57D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 2.08D-09 XBig12= 8.66D-17 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 244 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.533 0.001 139.524 0.008 -0.004 37.924 277.149 -0.004 277.119 0.018 -0.010 52.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT357.400S 2017-06-19T22:29:43.000+02:00 -100.73759 -100.73758 -100.73758 -18.82348 -18.82348 -18.82346 -10.01588 -10.01588 -10.01585 -9.98897 -9.98896 -9.98893 -9.21615 -9.21615 -9.21612 -7.04218 -7.04218 -7.04218 -7.02823 -7.02823 -7.02823 -7.02750 -7.02750 -7.02749 -1.01135 -1.00742 -1.00740 -0.84492 -0.81894 -0.81892 -0.77059 -0.69575 -0.69571 -0.59675 -0.59674 -0.57207 -0.49878 -0.49293 -0.49293 -0.45567 -0.42812 -0.40557 -0.40555 -0.37463 -0.37462 -0.34704 -0.34701 -0.34212 -0.31996 -0.31995 -0.30968 -0.30714 -0.30713 -0.29601 -0.26633 -0.21760 -0.21758 -0.08475 -0.05660 -0.05660 -0.02400 -0.02394 0.02422 0.03996 0.03997 0.07885 0.12436 0.14929 0.14932 0.21805 0.21809 0.23406 0.23409 0.23919 0.31470 0.31473 0.33012 0.34194 0.34198 0.35627 0.35630 0.36615 0.37882 0.38739 0.38751 0.42405 0.46244 0.47118 0.47124 0.49732 0.49738 0.51643 0.51751 0.57459 0.58815 0.63270 0.64820 0.64824 0.66043 0.66046 0.70154 0.70159 0.70494 0.71863 0.71865 0.76705 0.78181 0.78184 0.80004 0.84510 0.84513 0.90515 0.93392 0.93396 0.99054 1.03572 1.03577 1.04886 1.06734 1.06737 1.15846 1.16238 1.16247 1.65094 1.72884 1.72889 5.84456 5.85090 5.85095 5.87162 5.88125 5.88127 5.90014 5.90018 5.90024 8.72957 8.84162 8.84173 22.16546 22.51023 22.51025 22.61980 22.61984 22.74694 41.46404 41.50403 41.50404 217.61905 217.75427 217.75438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C C C H H H 0.009458 0.009549 0.009440 -0.389462 -0.389380 -0.389469 0.588001 0.587411 0.587748 -0.574787 -0.575052 -0.574819 0.367129 0.367106 0.367128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O O C C C C C C 0.009458 0.009549 0.009440 -0.022333 -0.022274 -0.022342 0.588001 0.587411 0.587748 -0.574787 -0.575052 -0.574819 0.00000 2.30971088e-04 -4.56869155e-04 9.45039832e-05 1.39533312e+02 6.29524527e-04 1.39524147e+02 7.84131066e-03 -4.30711271e-03 3.79240711e+01 -0.0022 0.0014 0.0019 5.7739 7.9998 8.0538 98.5485 99.2090 113.2010 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 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 98.5475 99.2071 113.2004 184.1977 184.9504 202.6009 256.8537 300.1953 300.7663 316.5204 317.0091 348.4100 393.2536 393.5001 455.7521 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