Gaussian 09 GINC-KIMIK2070 CBGUSER 000092290 EM64L-G09RevD.01 20-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 172.97629999999998 0 1 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29599.inp" -scrdir="/scratch/" chk=000092290.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 000092290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 6 7 7 8 9 9 8 10 4 15 5 14 6 7 8 11 9 12 10 10 13 1.7289 1.7287 1.3719 0.9722 1.4105 1.0122 1.395 1.395 1.3949 1.0882 1.3949 1.0867 1.3949 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 5 14 14 6 7 7 8 11 11 9 12 12 6 10 10 10 13 13 8 9 9 101.844 122.4762 117.16 120.335 120.0217 119.968 120.0103 119.9954 119.7065 120.2981 119.9892 121.4504 118.5604 117.8407 122.156 120.0033 120.0033 119.0331 120.9635 122.1907 117.8108 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 3 3 14 14 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 1 1 6 6 7 7 13 13 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 14 6 7 6 7 8 11 8 11 9 12 9 12 1 10 1 10 10 13 10 13 2 9 2 9 2 8 2 8 118.2502 -63.6985 178.7365 -1.2762 0.7453 -179.2674 -179.9985 0.0021 0.0142 -179.9852 179.9843 -0.032 -0.0284 179.9553 179.9875 0.0095 -0.0131 -179.9911 0.019 -179.9998 -179.9652 0.016 0.0311 -179.996 -179.9919 -0.0189 179.9788 0.0047 -0.0021 -179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 3081 NPrTT= 15101 LenC2= 2801 LenP2D= 9625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00785 0.01303 0.01904 0.02107 0.02154 0.02155 0.02156 0.02156 0.02157 0.02160 0.02162 0.02360 0.13930 0.15684 0.15998 0.16025 0.20824 0.22497 0.23292 0.24240 0.24786 0.24913 0.25005 0.25119 0.28035 0.32382 0.35055 0.35153 0.35253 0.40919 0.42300 0.44119 0.45617 0.46320 0.46406 0.46532 0.49408 0.50242 0.52942 RFO step: Lambda=-1.12887701D-06. 1 2 3 0.00108385 0.00000303 0.00000000 0.00001290 0.00001264 0.00001264 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 A22 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 3.42521 3.42265 2.77788 1.87887 2.68840 1.94513 2.68491 2.67988 2.65749 2.06924 2.66238 2.06335 2.66826 2.66565 2.06746 1.80403 1.98678 1.87306 2.00688 2.06308 2.12745 2.09070 2.08833 2.11195 2.08284 2.08916 2.09030 2.10335 2.06058 2.11338 2.10923 2.10793 2.09594 2.07931 2.12340 2.07881 2.08097 2.02530 -2.01648 2.79732 -0.41153 0.62620 -2.58265 3.06496 -0.06398 -0.01084 -3.13979 -3.06595 0.10468 0.00735 -3.10520 -3.14005 0.00534 -0.01089 3.13450 0.00172 -3.13452 3.11405 -0.02218 0.00273 -3.13403 3.14040 0.00365 3.13909 -0.00721 -0.00781 3.12907 0.00026 0.00032 -0.00012 0.00005 -0.00033 -0.00007 0.00011 0.00005 -0.00020 -0.00002 -0.00011 -0.00003 -0.00017 -0.00021 0.00000 -0.00009 0.00005 -0.00005 0.00009 0.00001 0.00009 -0.00010 -0.00002 0.00001 0.00001 0.00003 -0.00009 0.00006 -0.00005 0.00001 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00009 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00090 0.00120 -0.00109 0.00053 -0.00146 -0.00057 0.00041 0.00040 -0.00046 -0.00005 -0.00033 -0.00021 -0.00023 -0.00055 0.00011 -0.00052 0.00117 0.00098 0.00257 0.00001 0.00036 -0.00033 0.00003 0.00029 -0.00033 -0.00006 -0.00045 0.00051 -0.00005 -0.00008 0.00013 0.00024 0.00025 -0.00049 -0.00007 0.00008 -0.00001 -0.00061 0.00462 0.00040 0.00105 -0.00442 -0.00377 0.00057 0.00099 -0.00009 0.00033 -0.00084 -0.00095 -0.00017 -0.00028 0.00023 0.00045 -0.00018 0.00004 0.00009 0.00011 0.00018 0.00020 -0.00036 -0.00030 -0.00059 -0.00053 0.00031 0.00026 0.00029 0.00024 0.00033 0.00033 0.00014 -0.00026 -0.00035 0.00014 0.00007 -0.00007 -0.00006 -0.00001 0.00003 0.00013 -0.00017 -0.00002 -0.00008 0.00039 0.00002 0.00032 -0.00016 0.00014 -0.00005 -0.00008 -0.00008 -0.00022 0.00030 0.00022 -0.00031 0.00009 -0.00020 0.00014 0.00007 -0.00029 0.00002 0.00027 0.00006 -0.00022 0.00016 0.00177 0.00183 -0.00053 -0.00041 -0.00085 -0.00074 0.00013 -0.00005 0.00002 -0.00017 -0.00003 -0.00010 0.00010 0.00003 0.00006 -0.00020 0.00023 -0.00002 -0.00004 -0.00006 0.00003 0.00000 -0.00022 0.00000 0.00004 0.00026 0.00007 -0.00014 0.00010 -0.00011 0.00123 0.00153 -0.00095 0.00027 -0.00180 -0.00043 0.00049 0.00033 -0.00051 -0.00006 -0.00030 -0.00008 -0.00040 -0.00056 0.00003 -0.00013 0.00124 0.00136 0.00245 0.00015 0.00031 -0.00041 -0.00005 0.00007 -0.00002 0.00017 -0.00076 0.00060 -0.00025 0.00005 0.00019 -0.00005 0.00026 -0.00022 -0.00001 -0.00014 0.00015 0.00116 0.00645 -0.00016 0.00061 -0.00525 -0.00448 0.00070 0.00094 -0.00008 0.00016 -0.00087 -0.00105 -0.00007 -0.00025 0.00029 0.00025 0.00006 0.00002 0.00005 0.00004 0.00020 0.00020 -0.00058 -0.00031 -0.00055 -0.00027 0.00039 0.00012 0.00039 0.00013 3.42644 3.42418 2.77693 1.87914 2.68659 1.94471 2.68540 2.68021 2.65697 2.06918 2.66208 2.06328 2.66786 2.66509 2.06749 1.80390 1.98802 1.87442 2.00934 2.06323 2.12776 2.09029 2.08827 2.11203 2.08281 2.08933 2.08954 2.10395 2.06033 2.11343 2.10942 2.10789 2.09620 2.07909 2.12338 2.07867 2.08112 2.02646 -2.01003 2.79716 -0.41092 0.62095 -2.58713 3.06566 -0.06305 -0.01091 -3.13963 -3.06682 0.10363 0.00728 -3.10545 -3.13976 0.00560 -0.01083 3.13452 0.00176 -3.13447 3.11425 -0.02198 0.00214 -3.13434 3.13986 0.00338 3.13948 -0.00709 -0.00742 3.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000088 0.005287 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.747696e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 8 10 4 15 5 14 6 7 8 11 9 12 10 10 13 1.8125 1.8112 1.47 0.9943 1.4226 1.0293 1.4208 1.4181 1.4063 1.095 1.4089 1.0919 1.412 1.4106 1.0941 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 4 3 3 5 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 5 14 14 6 7 7 8 11 11 9 12 12 6 10 10 10 13 13 8 9 9 103.3631 113.8343 107.3186 114.986 118.2059 121.8941 119.7883 119.6523 121.0061 119.3377 119.7001 119.7654 120.5133 118.0624 121.0876 120.8497 120.7756 120.0883 119.1354 121.6617 119.107 119.2307 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 3 3 14 14 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 1 1 6 6 7 7 13 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 14 6 7 6 7 8 11 8 11 9 12 9 12 1 10 1 10 10 13 10 13 2 9 2 9 2 8 2 116.0414 -115.5357 160.2746 -23.5787 35.8786 -147.9747 175.6095 -3.666 -0.621 -179.8965 -175.6662 5.9977 0.421 -177.9151 -179.9115 0.3061 -0.6239 179.5938 0.0983 -179.5945 178.4218 -1.2711 0.1562 -179.5665 179.9319 0.2093 179.8568 -0.4133 -0.4475 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.97629999999998 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.236076 0.000000 6.374709 6.752839 0.000000 5.106055 5.928100 1.371944 0.000000 3.987339 4.517734 2.439224 1.410487 0.000000 2.680913 4.026717 3.699735 2.429870 1.394964 0.000000 4.518169 3.987023 2.844549 2.429230 1.394984 2.416291 0.000000 1.728924 2.739296 4.854646 3.705432 2.415996 1.394854 2.790001 0.000000 4.026736 2.680487 4.239282 3.705030 2.415996 2.789914 1.394920 2.416165 0.000000 2.739010 1.728741 5.070511 4.200260 2.789773 2.416064 2.416214 1.394930 1.395038 0.000000 2.813658 4.897592 4.024402 2.654311 2.152775 1.088152 3.400418 2.158973 3.878055 3.404212 0.000000 5.604800 4.819364 2.532464 2.682787 2.169962 3.410574 1.086682 3.876435 2.139176 3.391066 4.310409 0.000000 4.903408 2.824679 4.870507 4.571750 3.394606 3.876919 2.144649 3.407736 1.087115 2.165288 4.965029 2.442043 0.000000 5.169638 6.507407 2.043185 1.012207 2.110965 2.640910 3.345393 4.028355 4.521599 4.792001 2.431621 3.691001 5.460637 0.000000 6.784502 7.271576 0.972212 1.837105 2.969275 4.135445 3.430673 5.323571 4.796777 5.594207 4.355675 3.112667 5.420075 2.256619 0.000000 1.7960214 0.5779470 0.4377542 -9.96260 -9.95557 -9.91750 -9.91718 -9.90634 -9.19113 -9.18304 -7.01674 -7.00859 -7.00298 -7.00225 -6.99478 -6.99430 -1.04701 -0.85027 -0.81623 -0.79640 -0.74996 -0.68304 -0.65682 -0.58356 -0.55734 -0.53403 -0.49909 -0.44943 -0.43666 -0.41196 -0.40734 -0.39565 -0.37557 -0.35306 -0.33751 -0.31981 -0.30550 -0.28987 -0.27951 -0.26225 -0.24440 -0.22449 -0.17514 -0.04833 -0.02520 -0.00727 0.01413 0.03778 0.06115 0.10099 0.10595 0.12153 0.14399 0.16451 0.18668 0.20110 0.22140 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0.00222 -0.00548 -0.00893 -0.00240 -0.01433 0.00276 0.00234 0.00032 0.00007 0.00002 0.00057 -0.00046 0.00100 -0.00035 0.00042 -0.00024 0.00026 0.00015 0.00186 0.00071 -0.00021 -0.00008 0.00000 0.00006 -0.00001 -0.00018 -0.01536 0.00374 0.02044 -0.00070 0.01482 0.00140 -0.02889 -0.04073 -0.01134 -0.07961 0.03241 -0.00531 0.05232 -0.00086 0.08678 0.02911 -0.04014 -0.04668 0.02524 -0.11619 0.00163 0.15384 -0.03739 0.01071 -0.04200 0.01530 0.03354 0.00267 -0.03879 -0.10345 -0.27382 -1.20584 0.70352 0.17051 1.32095 -0.24935 0.32588 0.42091 0.83677 0.13621 0.24857 -0.92905 -0.02577 -0.07387 0.07054 -0.37674 0.04918 0.02673 -0.20807 -0.30807 -0.06994 -0.34821 0.15913 -0.03046 0.03643 -0.28761 0.01159 0.94220 -0.06364 -0.17336 -0.22715 -0.18415 -0.45270 -0.02467 0.07399 0.20100 0.24655 0.02546 -0.00689 -0.13285 -0.89216 -0.64506 -0.66461 2.23873 -1.68910 0.94822 -1.27228 0.13298 -0.65997 0.06642 0.20201 -0.36649 -0.38945 0.42966 -0.19205 0.06996 0.10199 -0.54682 -0.37126 -0.73118 0.00021 0.01827 0.00037 -0.02381 0.01537 0.03305 -0.12618 0.05512 -0.02483 0.03777 -0.00667 0.00764 0.02272 0.01195 0.01893 -0.05756 -0.02679 0.01210 0.00000 0.00000 0.00023 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.11264 -0.02782 -0.08811 0.00382 -0.06967 0.03656 0.05488 -0.06450 0.13703 -0.12699 -0.06523 0.07260 0.02494 0.01431 -0.07031 -0.00053 0.05565 -0.00037 0.03125 0.09979 -0.00134 -0.02720 0.01580 0.00358 -0.05084 0.02888 0.07912 -0.00816 -0.03817 -0.02965 0.13002 -0.07987 -0.00411 -0.03252 -0.08599 -0.02269 -0.03705 0.01994 0.00801 0.00254 0.01778 -0.04760 -0.02778 -0.01743 -0.02012 0.01577 0.05295 -0.00258 0.03680 0.01036 -0.06622 0.00565 0.00140 0.01840 -0.00042 -0.06646 -0.03419 -0.03276 -0.01659 0.04591 -0.03836 -0.02148 0.22220 0.08122 -0.02214 0.03088 0.05148 0.01358 -0.08145 -0.05757 -0.08703 -0.19620 -0.16032 0.04626 -0.72001 -0.55427 0.81837 -0.07063 0.28519 -0.05476 0.17589 0.14762 0.24921 0.17692 0.08048 -0.12901 0.01455 0.11810 -0.00407 -0.59929 0.00089 0.00122 -0.00067 -0.00271 0.00272 -0.00090 0.00281 0.00223 0.00249 -0.00133 -0.00071 -0.00017 0.00223 -0.00051 0.00151 -0.02720 0.00048 0.00047 0.00001 0.00001 0.00079 0.00010 0.00020 -0.00012 0.00008 0.00036 0.00030 0.00011 0.00023 0.00036 0.00007 -0.00004 0.00001 -0.00007 0.00001 0.00002 0.00237 -0.00668 -0.01792 0.00079 -0.01862 0.01186 0.02333 -0.03628 0.07876 -0.07612 -0.04885 0.04401 0.01363 0.01944 -0.03068 -0.00269 0.03532 0.00102 0.02500 0.07484 -0.00101 -0.01373 0.01190 0.00224 -0.05364 0.03233 0.09389 -0.01630 -0.08251 -0.21672 1.03959 -0.70704 -0.07149 -0.12551 -0.87683 -0.30089 -0.30034 0.09479 0.06337 0.04169 0.24724 -0.34919 -0.05084 -0.13786 0.05532 -0.15339 0.02495 0.27877 0.00632 -0.10914 0.00558 0.14823 0.16711 0.02784 -0.07723 -0.19517 -0.16769 0.19592 -0.00865 0.04172 0.00686 -0.19123 0.17501 -0.10661 0.02304 -0.02015 0.02974 0.10715 0.38176 -0.04125 -0.01408 -0.54456 -0.34706 -1.32576 0.42591 0.92878 -1.04881 0.27533 -0.00652 0.08008 -0.08569 -0.03011 -0.29089 0.10764 -0.06303 -0.05033 -0.16833 -0.13416 -0.17190 0.10199 -0.00205 -0.00575 0.00005 0.00982 -0.00259 0.00233 -0.03000 -0.00685 -0.01517 0.00705 -0.00134 0.01287 -0.01017 -0.00502 0.00262 -0.03519 -0.00604 -0.00141 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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0.91852 0.57306 0.88568 0.96694 1.13243 0.85929 0.96189 0.92426 1.04878 1.19121 1.17733 0.29137 0.41231 0.36223 1.15902 0.83132 0.81501 0.71756 0.87623 0.91399 1.31027 0.12843 0.16088 0.51410 1.17438 0.81408 0.77231 0.25945 0.83067 0.95366 0.80523 -0.09589 -0.26113 0.18570 1.17422 0.81414 0.74137 0.51142 0.89610 0.93537 0.84021 0.07236 0.18092 0.25129 1.17427 0.81416 0.74704 0.52431 0.93684 0.91617 0.80668 0.14319 0.10989 0.25407 1.17434 0.81395 0.74622 0.61824 0.87930 0.87247 0.85391 -0.01499 -0.11976 0.24389 1.17437 0.81407 0.75508 0.49609 0.91519 0.94446 0.76730 -0.07297 0.13415 0.22813 1.17427 0.81399 0.74066 0.62436 0.81400 0.92282 0.88785 -0.00755 -0.05792 0.25313 0.51395 0.23776 0.51356 0.21671 0.51493 0.22939 0.50040 0.20103 0.49836 0.14111 -4.4883 -1.1672 -1.6263 4.9144 -67.4680 -65.1076 -73.3406 6.0784 7.1520 -0.1150 1.1707 3.5311 -4.7019 6.0784 7.1520 -0.1150 -158.1148 16.3639 0.1054 -47.3462 -13.5463 -29.6106 -38.1328 4.5531 0.4289 0.4619 -1951.3478 -689.4231 -79.1815 67.5775 119.5778 31.2981 0.1094 -0.5035 0.1116 -451.2363 -354.8977 -144.3105 -1.8411 -1.5234 3.3835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.298604 0.000000 6.463029 6.834140 0.000000 5.200122 6.064254 1.469992 0.000000 4.099431 4.644261 2.423822 1.422638 0.000000 2.767880 4.131159 3.711014 2.439925 1.420794 0.000000 4.633298 4.108014 2.817875 2.483318 1.418129 2.455953 0.000000 1.812545 2.821142 4.854145 3.728117 2.444030 1.406282 2.821097 0.000000 4.119196 2.784922 4.218921 3.758838 2.444553 2.822046 1.408873 2.434900 0.000000 2.814600 1.811189 5.070591 4.253484 2.833344 2.451073 2.451222 1.411983 1.410601 0.000000 2.868916 4.985756 4.079730 2.676782 2.195566 1.094996 3.455220 2.164621 3.916905 3.436104 0.000000 5.724751 4.961652 2.475650 2.726583 2.177320 3.444193 1.091879 3.912688 2.176982 3.441269 4.358939 0.000000 4.979839 2.893048 4.870053 4.651659 3.438194 3.916026 2.174252 3.423133 1.094054 2.165529 5.010834 2.511842 0.000000 5.248717 6.576374 2.030080 1.029319 2.078574 2.634519 3.319600 4.018968 4.495828 4.785095 2.486006 3.641185 5.448556 0.000000 7.025156 7.334410 0.994256 1.955764 2.984718 4.275187 3.282223 5.412252 4.677571 5.589023 4.618238 2.808439 5.259458 2.597249 0.000000 1.7231165 0.5579688 0.4229234 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= 122 122 122 122 122 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 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 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= 3081 NPrTT= 15101 LenC2= 2791 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.04D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 121 121 121 121 121 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1280.84119342644 -1280.86703783196 -0.025844405521 -1280.99665289725 -0.129615065285 -1280.99714132867 -0.000488431423 -1281.01872859786 -0.021587269191 -1281.01922619854 -0.000497600679 -1281.01929606150 -0.000069862958 -1281.01930611189 -0.000010050393 -1281.01930740372 -0.000001291824 -1281.01930294467 0.000004459043 -1281.01930303013 -0.000000085458 -1281.01930298355 0.000000046585 -1281.01930311979 -0.000000136243 -1281.01930312545 -0.000000005662 -1281.01930312577 -0.000000000321 -1281.01930312578 -0.000000000008 -1281.01930312577 0.000000000009 -1281.01930313 17 1.277496226877e+03 -4.336246424042e+03 1.124477899588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76582200e+00 -4.59213570e-01 -6.39827458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 0.029315533 -0.026210098 0.000016969 0.041064519 0.011857369 0.000148555 -0.023110538 0.023193576 0.013658969 0.054873398 -0.031620216 -0.000535819 -0.036590881 -0.000488112 -0.001157635 0.000141641 -0.013576707 0.000753533 -0.000828452 0.022683680 -0.000264453 -0.021931932 0.010864723 -0.000084149 -0.008741437 0.002024526 -0.000313096 -0.014072381 0.000430579 0.000034337 0.001474011 -0.005489914 0.000156521 -0.005506536 0.000079529 0.000598466 0.003838355 0.003657953 0.000043233 -0.002637529 -0.007513939 0.006420875 -0.017287772 0.010107051 -0.019476306 0.054873398 0.016691855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.04086395575 -1281.04094129158 -0.000077335837 -1281.04093919522 0.000002096360 -1281.04094323686 -0.000004041637 -1281.04094334875 -0.000000111892 -1281.04094342970 -0.000000080950 -1281.04094343156 -0.000000001856 -1281.04094343188 -0.000000000321 -1281.04094343190 -0.000000000016 -1281.04094343191 -0.000000000015 -1281.04094343 10 1.276765380152e+03 -4.308414552424e+03 1.110962965947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 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 -100.711738 -100.707967 -18.821473 -14.076318 -9.983306 -9.974185 -9.970408 -9.932570 -9.931881 -9.922818 -9.190701 -9.186901 -7.016804 -7.013023 -7.002653 -7.002079 -6.998772 -6.998346 -1.001372 -0.840566 -0.813988 -0.780115 -0.751971 -0.688333 -0.662521 -0.580355 -0.555480 -0.502191 -0.494395 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57.407120 57.393612 57.396649 57.382948 80.068020 105.852685 561.834951 562.041683 1.276765380152D+03 PT535.200S 2017-06-20T03:32:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N C C C C C C H H H H H 0.015246 0.011454 -0.361111 -0.426828 0.561519 -0.417393 -0.426619 -0.067571 -0.155884 -0.165618 0.248285 0.269730 0.255685 0.298577 0.360530 0.00000 -9.97419 -9.97041 -9.93257 -9.93188 -9.92282 -9.19070 -9.18690 -7.01680 -7.01302 -7.00265 -7.00208 -6.99877 -6.99835 -1.00137 -0.84057 -0.81399 -0.78012 -0.75197 -0.68833 -0.66252 -0.58036 -0.55548 -0.50219 -0.49440 -0.44850 -0.43363 -0.41355 -0.40198 -0.39887 -0.37138 -0.35678 -0.33922 -0.31402 -0.30060 -0.28412 -0.27187 -0.26447 -0.25794 -0.23396 -0.19617 -0.06001 -0.04890 -0.04502 -0.01175 0.01668 0.04357 0.06959 0.08328 0.11081 0.13634 0.15166 0.18028 0.19133 0.21907 0.24146 0.26137 0.28910 0.31629 0.32659 0.32960 0.33449 0.34360 0.36010 0.37352 0.38078 0.39124 0.39822 0.40391 0.42870 0.44429 0.45104 0.48564 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97475 1.01007 1.09185 0.92326 1.79204 1.79283 1.80249 0.22798 0.22803 0.22777 0.78888 0.79818 0.91544 0.74529 0.75997 0.97305 0.74384 1.22401 0.97471 1.01012 1.09122 0.92159 1.78399 1.80079 1.80264 0.22870 0.22734 0.22778 0.68542 0.90021 0.91701 0.60063 0.90145 0.97504 1.13254 0.85925 0.96546 0.93629 1.06988 1.17438 1.12730 0.34399 0.41536 0.38602 1.15950 0.83074 0.85245 0.81299 0.86137 0.88758 1.22075 0.12362 0.15252 0.46918 1.17442 0.81409 0.77250 0.31680 0.83314 0.93761 0.79789 -0.10726 -0.19030 0.19878 1.17429 0.81414 0.74415 0.53573 0.88508 0.93701 0.82097 0.06051 0.18338 0.24790 1.17433 0.81417 0.74964 0.52669 0.93049 0.90634 0.79380 0.13264 0.08446 0.25283 1.17446 0.81397 0.74482 0.65156 0.85174 0.85113 0.84039 -0.01137 -0.13667 0.24487 1.17440 0.81410 0.75583 0.51175 0.90312 0.94272 0.76468 -0.06907 0.13767 0.23121 1.17441 0.81402 0.73847 0.66599 0.78610 0.90554 0.86666 -0.00166 -0.07496 0.25014 0.50919 0.23350 0.51000 0.22555 0.51073 0.23360 0.49788 0.20220 0.48316 0.14458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N C C C C C C H H H H H -0.019746 -0.016489 -0.410482 -0.370692 0.452325 -0.403151 -0.365393 -0.024891 -0.166397 -0.124702 0.257314 0.264447 0.255677 0.299917 0.372262 0.00000 -1.61047664e+00 -7.98833280e-02 -3.16439578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0934 -0.2030 -0.8043 4.1766 -69.7170 -64.8403 -74.5213 2.3005 4.3200 -2.1378 -0.0241 4.8526 -4.8284 2.3005 4.3200 -2.1378 -157.9305 19.3756 0.6281 -49.6874 4.7412 -22.2563 -37.0591 6.3075 1.4048 7.0979 -2038.8413 -713.1076 -86.0112 -1.5268 71.8852 26.4503 -3.1220 -30.1428 -1.7668 -466.6355 -380.8184 -149.9662 -23.1780 -13.7846 0.1302 0 -1281.0409434 8.843E-9 1.774E-4 -0.0179503,3.6077695,-3.5898192,1.7103797,3.2118266,-1.589368 C01[X(C6H5Cl2N1O1)] -1.6104766 -0.0798833 -0.3164396 @ 0.000174887 -0.000198687 0.000004520 0.000296660 0.000108608 0.000022781 0.000093299 -0.000042884 0.000046728 0.000303856 0.000157265 0.000227064 -0.000533511 -0.000055823 -0.000118129 0.000290580 -0.000056553 0.000047000 0.000259217 0.000127566 0.000003986 -0.000333638 0.000333050 -0.000017149 0.000059982 -0.000132270 0.000005817 -0.000529830 -0.000177450 -0.000032038 -0.000000808 0.000022076 -0.000007407 -0.000024050 -0.000072653 -0.000008811 0.000029839 -0.000009256 -0.000000930 -0.000068078 0.000040703 -0.000114528 -0.000018404 -0.000043691 -0.000058901 172.97629999999998 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000092290 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H5Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.97629999999998 0 1 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30116.inp" -scrdir="/scratch/" chk=000092290-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 000092290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 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 (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| 0.000539 0.000177 0.010971 0.002637 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.900956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.6452451884 126 284 126 45 45 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 0 172.97629999999998 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.298605 0.000000 6.463029 6.834140 0.000000 5.200122 6.064253 1.469992 0.000000 4.099431 4.644261 2.423821 1.422638 0.000000 2.767881 4.131159 3.711014 2.439925 1.420794 0.000000 4.633299 4.108014 2.817875 2.483318 1.418129 2.455953 0.000000 1.812545 2.821142 4.854146 3.728117 2.444030 1.406282 2.821097 0.000000 4.119197 2.784922 4.218921 3.758838 2.444553 2.822046 1.408873 2.434900 0.000000 2.814600 1.811189 5.070591 4.253484 2.833343 2.451072 2.451223 1.411983 1.410601 0.000000 2.868916 4.985756 4.079729 2.676782 2.195566 1.094995 3.455220 2.164621 3.916905 3.436103 0.000000 5.724751 4.961653 2.475650 2.726583 2.177320 3.444193 1.091879 3.912688 2.176982 3.441269 4.358939 0.000000 4.979839 2.893048 4.870053 4.651659 3.438194 3.916025 2.174252 3.423133 1.094054 2.165528 5.010834 2.511843 0.000000 5.248717 6.576374 2.030079 1.029319 2.078574 2.634518 3.319600 4.018968 4.495828 4.785094 2.486005 3.641185 5.448556 0.000000 7.025157 7.334411 0.994256 1.955765 2.984718 4.275187 3.282223 5.412253 4.677571 5.589024 4.618238 2.808439 5.259459 2.597249 0.000000 C6H5Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:7,9,6,5,10,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClONC3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s5;s1s6;s7;s2s8s9;s6;s7;s9;s4;s3;/rC:;;;;;;;;;;;;;;; 1.7231164 0.5579687 0.4229233 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= 3081 NPrTT= 15101 LenC2= 2791 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.04D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 121 121 121 121 121 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1280.88748214610 -1280.89914878823 -0.011666642131 -1281.01720368252 -0.118054894290 -1281.01709999390 0.000103688619 -1281.04033120673 -0.023231212833 -1281.04079468089 -0.000463474153 -1281.04086772931 -0.000073048423 -1281.04087970490 -0.000011975593 -1281.04088075621 -0.000001051304 -1281.04094181752 -0.000061061313 -1281.04094177776 0.000000039756 -1281.04094173577 0.000000041989 -1281.04094197472 -0.000000238945 -1281.04094198477 -0.000000010050 -1281.04094198505 -0.000000000285 -1281.04094198512 -0.000000000066 -1281.04094198508 0.000000000037 -1281.04094198510 -0.000000000018 -1281.04094199 18 1.276765408008e+03 -4.308414565961e+03 1.110962970780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040846. 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= 8001 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= 7.59D-15 2.08D-09 XBig12= 3.26D+02 1.14D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.59D-15 2.08D-09 XBig12= 5.96D+01 1.36D+00. 45 vectors produced by pass 2 Test12= 7.59D-15 2.08D-09 XBig12= 7.11D-01 1.78D-01. 45 vectors produced by pass 3 Test12= 7.59D-15 2.08D-09 XBig12= 2.00D-03 5.19D-03. 40 vectors produced by pass 4 Test12= 7.59D-15 2.08D-09 XBig12= 3.97D-07 7.77D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 2.08D-09 XBig12= 2.43D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 2.08D-09 XBig12= 4.33D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.521 0.823 99.430 -3.257 -0.380 38.640 280.437 0.614 198.213 -6.668 0.631 55.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT330.700S 2017-06-20T03:33:31.000+02:00 -100.71174 -100.70797 -18.82147 -14.07632 -9.98331 -9.97419 -9.97041 -9.93257 -9.93188 -9.92282 -9.19070 -9.18690 -7.01680 -7.01302 -7.00265 -7.00208 -6.99877 -6.99835 -1.00137 -0.84057 -0.81399 -0.78011 -0.75197 -0.68833 -0.66252 -0.58035 -0.55548 -0.50219 -0.49440 -0.44850 -0.43363 -0.41355 -0.40198 -0.39887 -0.37138 -0.35678 -0.33922 -0.31402 -0.30059 -0.28412 -0.27187 -0.26447 -0.25794 -0.23396 -0.19617 -0.06001 -0.04890 -0.04502 -0.01175 0.01668 0.04357 0.06959 0.08328 0.11081 0.13634 0.15166 0.18028 0.19133 0.21907 0.24145 0.26136 0.28910 0.31629 0.32659 0.32961 0.33449 0.34361 0.36011 0.37352 0.38078 0.39124 0.39823 0.40391 0.42871 0.44430 0.45105 0.48564 0.50616 0.52125 0.52767 0.59417 0.59573 0.61319 0.63843 0.64334 0.65939 0.66161 0.69158 0.71532 0.72420 0.74444 0.77006 0.82657 0.84161 0.87795 0.89267 0.90849 0.94545 0.96742 0.97783 1.03608 1.06111 1.15410 1.19712 1.26777 1.38047 1.43445 1.56712 5.85139 5.85448 5.88857 5.89290 5.91634 5.95263 8.73018 8.90086 22.22915 22.50061 22.55258 22.61817 22.66358 22.75400 31.45848 41.40865 217.62433 217.81367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N C C C C C C H H H H H -0.019748 -0.016486 -0.410484 -0.370702 0.452353 -0.403164 -0.365400 -0.024881 -0.166395 -0.124715 0.257319 0.264444 0.255675 0.299917 0.372264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O N C C C C C C -0.019748 -0.016486 -0.038220 -0.070785 0.452353 -0.145845 -0.100956 -0.024881 0.089281 -0.124715 0.00000 -1.61856238e+00 8.75398780e-02 2.69831827e-01 1.47521022e+02 8.23286716e-01 9.94303792e+01 -3.25697658e+00 -3.79891801e-01 3.86398757e+01 -7.8977 -0.0022 -0.0014 -0.0010 0.5325 7.3649 73.4756 101.9842 166.8275 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 73.4753 101.9836 166.8273 182.0187 191.9795 279.0389 313.9547 338.8152 363.8215 429.2182 435.2513 523.2613 561.2286 596.3392 658.8897 678.8790 712.2111 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