Gaussian 09 GINC-KIMIK2029 CBGUSER 000178936 EM64L-G09RevD.01 12-Sep-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 173.57699999999994 0 1 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8376.inp" -scrdir="/scratch/" chk=000178936.chk nprocshared=4 mem=7GB #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 000178936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 8 9 20 9 6 16 17 7 9 11 12 13 10 14 15 18 19 1.7813 1.8213 1.8065 1.357 0.981 1.2255 1.4643 1.0196 1.0193 1.5298 1.5173 1.0969 1.0957 1.0964 1.5221 1.0955 1.0951 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 16 5 5 5 7 7 9 2 2 2 6 6 12 2 2 2 10 10 14 3 3 4 1 1 1 8 8 18 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 20 16 17 17 7 9 11 9 11 11 6 12 13 12 13 13 10 14 15 14 15 15 4 6 6 8 18 19 18 19 19 98.1721 111.8956 109.5681 109.5907 106.1198 110.0136 107.5225 108.265 112.2653 109.6678 109.0035 111.9587 108.4024 107.8953 110.0506 110.2762 108.1462 112.4604 109.0475 108.6844 109.9296 108.7185 107.8872 122.8177 113.7916 123.3691 112.1499 107.9153 107.1636 111.5387 110.0044 107.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 20 20 16 16 16 17 17 17 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 2 2 2 14 14 14 15 15 15 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 12 13 10 14 15 4 6 7 9 11 7 9 11 2 12 13 2 12 13 2 12 13 3 4 3 4 3 4 1 18 19 1 18 19 1 18 19 -177.1178 61.2994 -55.5948 -176.4969 61.2988 -56.0736 0.5968 178.9578 173.7134 -63.7477 53.8843 57.6556 -179.8056 -62.1735 178.9589 -60.4108 58.8163 59.2644 179.8946 -60.8783 -62.0675 58.5627 177.7898 117.8065 -63.8428 -121.0569 57.2938 0.6551 179.0057 -61.9739 59.2057 178.8648 59.7299 -179.0905 -59.4313 177.6224 -61.198 58.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3538 LenP2D= 11496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.21D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00140 0.00326 0.00441 0.00676 0.00768 0.02181 0.02215 0.04167 0.04717 0.04949 0.05236 0.05361 0.05589 0.05780 0.06040 0.06703 0.07420 0.11196 0.11619 0.12648 0.13176 0.14882 0.15429 0.15942 0.16022 0.16299 0.17085 0.18873 0.19330 0.21273 0.22678 0.23776 0.24368 0.25529 0.26202 0.27628 0.29604 0.30754 0.32262 0.33337 0.34068 0.34118 0.34233 0.34463 0.34697 0.35415 0.36446 0.44013 0.44444 0.48252 0.51239 0.53193 0.87901 RFO step: Lambda=-2.21515546D-08. 1 2 3 0.00138566 0.00000109 0.00000000 0.00000069 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.57954 3.57730 3.59209 2.65118 1.88114 2.35679 2.79733 1.93650 1.93566 2.91393 2.89235 2.11081 2.08606 2.08148 2.87185 2.07706 2.08799 2.07861 2.08172 1.77603 1.91352 1.98475 1.97995 1.97109 1.91382 1.87542 1.98780 1.94567 1.88792 1.85337 1.97964 1.83313 1.91333 1.90263 1.93595 1.89478 1.93056 1.90894 1.86992 1.95807 1.90384 1.88997 2.12879 1.92099 2.23338 1.94247 1.83940 1.82931 1.96655 1.94177 1.93703 -1.74016 2.46705 0.43430 -2.57515 1.54287 -0.50199 0.00991 -3.12435 -2.97356 -0.85607 1.19155 1.02537 -3.14032 -1.09270 -2.86107 -0.82549 1.25993 1.34748 -2.90012 -0.81470 -0.68393 1.35165 -2.84612 1.01122 -2.12248 3.10861 -0.02509 -1.12218 2.02730 -1.14003 0.92182 3.11004 0.99668 3.05853 -1.03644 3.09070 -1.13064 1.05758 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00011 0.00001 -0.00003 -0.00004 0.00002 -0.00003 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00006 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00008 0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00030 0.00024 0.00025 0.00106 0.00114 0.00114 0.00003 -0.00002 -0.00041 -0.00048 -0.00046 -0.00038 -0.00044 -0.00042 -0.00028 -0.00027 -0.00020 -0.00018 -0.00017 -0.00010 -0.00020 -0.00018 -0.00012 0.00062 0.00056 0.00054 0.00048 0.00056 0.00050 -0.00007 -0.00006 -0.00005 -0.00009 -0.00008 -0.00007 -0.00012 -0.00011 -0.00011 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00011 -0.00001 -0.00001 0.00003 -0.00001 -0.00009 0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00012 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00007 -0.00004 -0.00001 0.00005 0.00012 0.00004 -0.00008 0.00007 -0.00009 0.00005 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00012 -0.00012 0.00005 -0.00006 0.00001 -0.00012 0.00002 0.00000 0.00005 0.00000 0.00005 -0.00020 -0.00006 -0.00006 0.00114 0.00108 0.00125 0.00018 0.00021 -0.00055 -0.00063 -0.00055 -0.00060 -0.00068 -0.00060 -0.00039 -0.00053 -0.00055 -0.00026 -0.00040 -0.00042 -0.00043 -0.00057 -0.00059 0.00088 0.00090 0.00077 0.00079 0.00089 0.00092 -0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00009 -0.00004 -0.00006 0.00004 0.00006 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00011 0.00000 0.00000 0.00003 0.00000 -0.00008 0.00001 0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00007 -0.00013 0.00004 -0.00003 0.00006 0.00014 0.00000 -0.00009 0.00002 -0.00003 0.00006 0.00003 -0.00001 0.00005 -0.00004 -0.00004 0.00018 -0.00014 0.00006 -0.00009 0.00002 -0.00012 0.00003 -0.00001 0.00004 0.00000 0.00006 0.00009 0.00019 0.00019 0.00220 0.00223 0.00239 0.00022 0.00019 -0.00096 -0.00111 -0.00101 -0.00097 -0.00113 -0.00103 -0.00067 -0.00079 -0.00074 -0.00044 -0.00057 -0.00052 -0.00062 -0.00075 -0.00070 0.00150 0.00146 0.00131 0.00127 0.00145 0.00142 -0.00011 -0.00012 -0.00002 -0.00008 -0.00009 0.00002 -0.00016 -0.00018 -0.00007 3.57960 3.57726 3.59212 2.65117 1.88112 2.35676 2.79743 1.93650 1.93566 2.91396 2.89235 2.11074 2.08607 2.08150 2.87181 2.07706 2.08795 2.07861 2.08171 1.77605 1.91354 1.98473 1.97993 1.97114 1.91375 1.87529 1.98784 1.94565 1.88798 1.85350 1.97965 1.83304 1.91335 1.90260 1.93600 1.89481 1.93055 1.90899 1.86988 1.95803 1.90402 1.88982 2.12885 1.92090 2.23340 1.94235 1.83944 1.82930 1.96659 1.94176 1.93708 -1.74007 2.46724 0.43449 -2.57295 1.54510 -0.49960 0.01013 -3.12416 -2.97452 -0.85718 1.19054 1.02440 -3.14145 -1.09373 -2.86173 -0.82629 1.25919 1.34705 -2.90069 -0.81522 -0.68456 1.35089 -2.84682 1.01272 -2.12102 3.10992 -0.02381 -1.12073 2.02872 -1.14014 0.92170 3.11002 0.99661 3.05844 -1.03642 3.09054 -1.13082 1.05751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.004249 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.985565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 7 8 9 20 9 6 16 17 7 9 11 12 13 10 14 15 18 19 1.8942 1.893 1.9009 1.4029 0.9955 1.2472 1.4803 1.0248 1.0243 1.542 1.5306 1.117 1.1039 1.1015 1.5197 1.0991 1.1049 1.1 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 9 6 6 16 5 5 5 7 7 9 2 2 2 6 6 12 2 2 2 10 10 14 3 3 4 1 1 1 8 8 18 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 20 16 17 17 7 9 11 9 11 11 6 12 13 12 13 13 10 14 15 14 15 15 4 6 6 8 18 19 18 19 19 101.7593 109.6365 113.718 113.443 112.9353 109.6537 107.4538 113.8927 111.4788 108.1698 106.1902 113.4253 105.0304 109.6256 109.0129 110.9217 108.5628 110.6127 109.3741 107.1384 112.1893 109.0818 108.2872 121.9707 110.0645 127.9633 111.2955 105.3901 104.8117 112.6749 111.2552 110.9834 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 20 20 16 16 16 17 17 17 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 2 2 2 14 14 14 15 15 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 12 13 10 14 15 4 6 7 9 11 7 9 11 2 12 13 2 12 13 2 12 13 3 4 3 4 3 4 1 18 19 1 18 19 1 18 -99.7039 141.3517 24.8836 -147.5451 88.4001 -28.762 0.5678 -179.012 -170.3723 -49.0492 68.2707 58.7497 -179.9273 -62.6073 -163.9272 -47.2971 72.1888 77.2051 -166.1648 -46.6789 -39.1864 77.4437 -163.0704 57.9385 -121.6093 178.1104 -1.4374 -64.2964 116.1558 -65.3188 52.8163 178.1921 57.1056 175.2407 -59.3835 177.084 -64.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.57699999999994 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.352225 0.000000 6.262729 3.695670 0.000000 5.938522 3.692845 2.268512 0.000000 7.247042 4.092517 3.374527 2.943834 0.000000 5.996055 2.782329 2.409396 2.418655 1.464261 0.000000 4.923019 1.821346 3.514665 3.027328 2.453077 1.529792 0.000000 2.744874 1.806479 5.421791 4.922925 5.184461 4.159512 2.741544 0.000000 5.918363 3.187671 1.357032 1.225533 2.405051 1.517345 2.530138 4.704886 0.000000 1.781272 2.771513 6.341827 6.056730 6.610405 5.463123 4.159045 1.522134 5.841550 0.000000 6.293247 2.990361 2.430621 3.277354 2.086610 1.096874 2.161690 4.513991 2.142281 5.681618 0.000000 5.418831 2.403738 4.377910 4.045198 2.710271 2.165703 1.095726 2.892880 3.474810 4.317028 2.488225 0.000000 4.934700 2.397236 4.000521 2.825588 2.701436 2.169095 1.096436 2.830213 2.792400 4.299821 3.072654 1.775139 0.000000 2.942744 2.398970 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-0.45507 0.10435 0.03733 0.06312 -0.10059 -0.03630 -0.00230 0.09892 -0.11355 -0.02779 0.01637 0.01514 0.24155 0.42721 0.38118 -1.19220 0.74290 -0.57858 0.54808 1.04122 -0.43501 -0.30984 -0.24666 -0.46017 -0.11958 -0.61854 0.50770 0.09681 0.12220 -0.32938 -0.53400 -0.32820 0.22089 0.11438 -0.12285 -0.40346 -0.35500 0.01278 0.04963 -0.06209 -0.00179 0.00052 -0.00181 0.00589 -0.00475 0.00467 -0.01397 -0.06309 0.02552 -0.04407 -0.00225 -0.00437 -0.00148 0.00101 -0.00097 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97363 1.01236 1.08228 0.92115 1.80299 1.78381 1.80180 0.22747 0.22867 0.22758 0.92465 0.68506 0.90954 0.97124 0.53797 0.93780 0.74101 1.22741 0.97685 1.00919 1.06923 0.86769 1.78850 1.80237 1.80642 0.21235 0.21033 0.20978 0.57497 0.75087 0.80184 0.28334 0.65346 0.76067 1.13229 0.85943 0.95304 0.86364 1.24918 1.02929 1.19783 0.49416 0.21633 0.39938 1.13250 0.85917 0.97847 0.83397 1.02205 1.27968 1.08941 0.36330 0.40945 0.22396 1.15942 0.83094 0.84631 0.81575 0.91939 0.93003 1.20784 0.14773 0.15450 0.53188 1.17428 0.81413 0.73169 0.58549 0.84360 0.84367 0.93878 0.03696 0.07672 0.13641 1.17425 0.81416 0.71855 0.76977 0.83958 0.89728 0.94929 0.07841 0.20380 0.27098 1.17423 0.81424 0.71874 0.73379 0.84290 0.91535 0.93560 0.03260 0.19330 0.22908 1.17458 0.81391 0.81039 0.20962 0.73293 0.89548 0.83421 0.17023 0.11087 0.06996 1.17430 0.81417 0.72480 0.78429 0.92227 0.76081 0.96894 0.16352 0.06285 0.25114 0.51873 0.23500 0.51504 0.23134 0.50776 0.18839 0.51118 0.20850 0.51267 0.23103 0.50928 0.21918 0.50976 0.22537 0.51147 0.21422 0.51323 0.21310 0.47658 0.13881 -0.4426 -3.5805 2.3735 4.3185 -67.0221 -64.9272 -81.7084 -8.4754 -7.5146 0.2144 4.1971 6.2920 -10.4892 -8.4754 -7.5146 0.2144 -129.4690 -1.2677 -7.4759 -61.3113 -35.3070 22.9631 -20.4055 -7.4218 7.3048 4.6398 -2827.3651 -502.9732 -240.6861 -215.9235 -13.0121 -130.4196 12.1234 8.0382 6.4281 -541.2015 -563.2432 -153.0942 -7.2711 -24.0274 -29.1932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.57699999999994 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.454582 0.000000 7.104704 4.706322 0.000000 5.496181 3.490934 2.318736 0.000000 7.461441 4.172750 2.790407 3.454510 0.000000 6.038282 2.877882 2.405047 2.499307 1.480283 0.000000 5.245558 1.893026 3.770091 2.897938 2.470704 1.541987 0.000000 2.826398 1.900852 5.019534 3.062809 5.131130 3.837282 2.943379 0.000000 6.018042 3.478640 1.402943 1.247161 2.427546 1.530565 2.539428 3.714526 0.000000 1.894211 2.820773 6.501021 4.531502 6.559535 5.269407 4.227140 1.519719 5.223432 0.000000 5.877438 2.875868 2.656865 3.139327 2.185933 1.116995 2.167857 4.135386 2.131593 5.458102 0.000000 5.835764 2.426105 4.554995 3.968425 2.610879 2.169191 1.103895 3.779780 3.473636 4.865756 2.606951 0.000000 5.475881 2.489469 4.019477 2.697550 2.836344 2.191796 1.101472 2.839202 2.702790 4.126071 3.080430 1.790525 0.000000 3.013051 2.491489 4.498529 2.556652 5.207951 3.851157 3.381094 1.099134 3.345244 2.186170 4.077162 4.366454 3.329461 0.000000 3.805948 2.464122 5.030564 2.898838 4.906255 3.825353 2.818260 1.104914 3.662897 2.151342 4.399927 3.640525 2.306541 1.786357 0.000000 8.129152 4.972351 2.408958 3.722721 1.024753 2.112268 3.389514 5.840596 2.597351 7.313564 2.590800 3.613717 3.723933 5.755497 5.650171 0.000000 7.802925 4.386939 3.740173 4.356945 1.024306 2.108764 2.714183 5.604114 3.356642 6.935228 2.553339 2.416542 3.206726 5.830734 5.401216 1.708043 0.000000 2.429782 2.973270 7.133109 5.216757 6.773763 5.589140 4.328145 2.192777 5.796309 1.099955 5.801970 4.740183 4.220992 3.112692 2.555428 7.623604 7.005708 0.000000 2.422486 3.817061 6.981687 4.850923 7.262740 6.006741 5.030531 2.176437 5.736364 1.101598 6.287656 5.743676 4.749916 2.544394 2.508267 7.970892 7.723873 1.814177 0.000000 7.337322 5.301276 0.995454 2.400864 3.690372 3.280328 4.504561 5.295352 1.974289 6.738165 3.562769 5.381206 4.602077 4.619057 5.284433 3.274709 4.674095 7.473447 7.079429 0.000000 1.9110984 0.3964020 0.3616464 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3533 LenP2D= 11529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.80D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1258.92501466789 -1258.86792724576 0.057087422136 -1259.06852050071 -0.200593254951 -1258.90209528522 0.166425215490 -1259.14183372121 -0.239738435986 -1259.16316316736 -0.021329446157 -1259.16399933978 -0.000836172420 -1259.16408997919 -0.000090639409 -1259.16409791091 -0.000007931719 -1259.16419444785 -0.000096536942 -1259.16419446058 -0.000000012731 -1259.16419453383 -0.000000073241 -1259.16419459571 -0.000000061880 -1259.16419461438 -0.000000018672 -1259.16419461505 -0.000000000671 -1259.16419461505 -0.000000000003 -1259.16419461507 -0.000000000014 -1259.16419462 17 1.255718807200e+03 -4.401710646066e+03 1.175265870839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74122057e-01 -1.40866942e+00 9.33795251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004992473 0.037439188 -0.009423517 -0.005764562 0.030957391 0.029124744 -0.006016655 0.001800416 0.032290741 -0.001683264 0.012913664 -0.035096673 -0.007044195 -0.010055123 -0.006298330 -0.000309786 -0.001410127 0.013881673 -0.008235786 -0.008392295 -0.012138940 0.016408598 -0.009450144 -0.012438658 0.013420386 -0.015189788 -0.002673739 -0.002732898 -0.030961166 0.008856285 0.008215578 0.006962831 0.011699158 -0.002404299 -0.007561565 0.002573708 -0.004714612 0.000504388 -0.005639330 0.000514858 0.000094815 -0.007000001 0.002063692 -0.008225405 0.001737237 -0.011508582 0.005188453 -0.002695691 0.003963821 -0.011674007 -0.003070592 -0.001009410 0.000170278 0.005054035 0.002646465 -0.003534025 -0.003177912 -0.000801823 0.010422221 -0.005564197 0.037439188 0.012590140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.18676197171 -1259.18678268154 -0.000020709825 -1259.18678236229 0.000000319242 -1259.18678284475 -0.000000482456 -1259.18678290430 -0.000000059550 -1259.18678291333 -0.000000009035 -1259.18678291348 -0.000000000149 -1259.18678291351 -0.000000000026 -1259.18678291350 0.000000000006 -1259.18678291 9 1.254957615539e+03 -4.386033784337e+03 1.168042895613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -100.679459 -88.076541 -18.826248 -18.784322 -13.992492 -10.052163 -9.963914 -9.958196 -9.933089 -9.930871 -9.158109 -7.677103 -6.983912 -6.970250 -6.970047 -5.700696 -5.695758 -5.685828 -1.032948 -0.953444 -0.827963 -0.772109 -0.725193 -0.684914 -0.645809 -0.597706 -0.547590 -0.523156 -0.476460 -0.450790 -0.446344 -0.423304 -0.417248 -0.409870 -0.388252 -0.378632 -0.362662 -0.356405 -0.347487 -0.330344 -0.319540 -0.292554 -0.272636 -0.252688 -0.246413 -0.243106 -0.196145 -0.191187 -0.069043 -0.028161 0.007716 0.016153 0.024620 0.078176 0.085875 0.107299 0.114299 0.117498 0.136890 0.144145 0.158525 0.169405 0.175157 0.182145 0.196078 0.201708 0.211205 0.236709 0.270816 0.272801 0.284257 0.297722 0.305923 0.316758 0.326389 0.370092 0.375757 0.392643 0.398033 0.414124 0.455247 0.464493 0.479151 0.484037 0.513207 0.550008 0.591817 0.608218 0.616656 0.629263 0.656451 0.671479 0.701741 0.731884 0.742394 0.760482 0.779965 0.785846 0.815149 0.853827 0.878832 0.902967 0.921524 0.959666 0.974965 0.986447 1.003536 1.064485 1.085379 1.109773 1.111504 1.140521 1.189738 1.232608 1.262020 1.403682 1.555630 1.689270 5.152416 5.167655 5.260656 5.909717 5.916544 5.934542 7.399636 8.651137 22.361988 22.473835 22.537549 22.606345 22.630562 31.455979 41.434471 41.520313 191.636091 217.520315 137.017164 121.096369 29.116129 29.116804 22.049542 15.957526 15.958956 15.958153 15.957041 15.957245 21.398300 18.393334 20.479688 20.497447 20.497755 17.453226 17.461090 17.473865 2.511922 2.858538 1.757830 2.122387 1.982755 1.983999 1.894672 1.949929 1.723372 1.739919 1.253835 1.354049 1.928263 1.380295 1.615485 1.264709 1.679723 1.598094 1.421505 1.490927 1.951191 1.727289 1.603675 2.403774 1.834019 2.403418 2.357492 2.292059 1.668160 1.885889 2.301733 2.352651 1.954562 2.095784 1.660068 1.281735 1.371650 1.361331 1.935337 1.445260 1.429976 1.512075 1.167436 1.497022 1.433439 1.454247 1.559710 1.477423 1.624817 1.886305 1.201970 1.325716 1.409058 1.383265 1.616749 1.487078 1.746466 1.550448 2.310229 2.024637 2.042198 2.359920 1.950625 2.358396 3.092996 2.244755 2.595152 2.349903 2.639207 2.778727 2.514762 2.800491 2.683318 2.405197 2.721305 2.917850 2.972104 2.790439 2.748211 2.857875 2.960679 2.976243 2.931299 2.946940 3.153307 2.801396 3.078339 3.319573 3.126236 2.743867 2.687927 2.802010 2.683632 2.758877 2.693755 2.661716 3.211136 3.215439 4.821694 5.216090 13.880975 13.854767 13.888536 16.520429 16.532223 16.543990 29.711944 34.744875 57.407275 57.406649 57.403281 57.380841 57.379943 80.072964 105.855100 105.842125 495.165663 561.686718 1.254957615539D+03 PT2337.300S 2017-09-12T19:04:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C H H H H H H H H H H 0.004121 0.253711 -0.394577 -0.191956 -0.543784 -0.181728 -0.716055 -0.589824 0.177830 -0.627088 0.246278 0.253620 0.303848 0.280316 0.256298 0.271540 0.264865 0.274313 0.273664 0.384609 0.00000 -10.05216 -9.96391 -9.95820 -9.93309 -9.93087 -9.15811 -7.67710 -6.98391 -6.97025 -6.97005 -5.70070 -5.69576 -5.68583 -1.03295 -0.95344 -0.82796 -0.77211 -0.72519 -0.68491 -0.64581 -0.59771 -0.54759 -0.52316 -0.47646 -0.45079 -0.44634 -0.42330 -0.41725 -0.40987 -0.38825 -0.37863 -0.36266 -0.35641 -0.34749 -0.33034 -0.31954 -0.29255 -0.27264 -0.25269 -0.24641 -0.24311 -0.19615 -0.19119 -0.06904 -0.02816 0.00772 0.01615 0.02462 0.07818 0.08587 0.10730 0.11430 0.11750 0.13689 0.14414 0.15853 0.16940 0.17516 0.18215 0.19608 0.20171 0.21120 0.23671 0.27082 0.27280 0.28426 0.29772 0.30592 0.31676 0.32639 0.37009 0.37576 0.39264 0.39803 0.41412 0.45525 0.46449 0.47915 0.48404 0.51321 0.55001 0.59182 0.60822 0.61666 0.62926 0.65645 0.67148 0.70174 0.73188 0.74239 0.76048 0.77996 0.78585 0.81515 0.85383 0.87883 0.90297 0.92152 0.95967 0.97496 0.98645 1.00354 1.06448 1.08538 1.10977 1.11150 1.14052 1.18974 1.23261 1.26202 1.40368 1.55563 1.68927 5.15242 5.16766 5.26066 5.90972 5.91654 5.93454 7.39964 8.65114 22.36199 22.47384 22.53755 22.60634 22.63056 31.45598 41.43447 41.52031 191.63609 217.52031 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 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0.00054 0.00004 0.00008 0.00074 -0.00002 0.00002 -0.00002 -0.00027 -0.00014 0.00017 0.00942 0.00207 -0.01028 -0.00145 -0.00867 -0.01857 -0.04493 -0.04802 0.06150 0.05213 -0.03709 -0.00382 -0.02719 0.02486 0.03477 -0.00692 0.02311 -0.00276 0.01157 0.05743 0.08959 0.01004 -0.01520 -0.00321 0.00036 0.01887 -0.00726 -0.00178 0.04212 0.02419 -0.02462 0.01564 -0.29377 -0.21200 1.22357 -0.34094 -0.20316 -0.04615 0.63236 -0.34355 -0.05969 0.08183 0.15843 -0.25444 -0.62861 -0.18101 -0.02854 0.05206 0.18492 0.21571 -0.08899 0.04665 0.07466 0.33814 -0.08165 -0.21303 0.25767 -0.45050 -0.20791 0.58821 -0.18889 -0.11376 0.21352 0.11987 0.11766 -0.32793 0.02817 0.22930 0.04195 -0.00230 0.00845 -0.26464 -0.10524 -0.22595 -0.35712 0.01587 0.41262 -0.65848 -0.05888 0.20701 -1.36280 0.96732 0.00419 -0.42216 -0.69121 -0.39379 -0.60349 -0.06813 -0.01295 -0.40936 0.17293 -0.02173 0.41778 0.03749 -0.38975 -0.16062 -0.35957 -0.28484 0.22271 0.32727 0.00497 -0.01303 0.02692 0.00305 0.00262 0.00271 -0.05393 -0.00508 -0.00685 -0.00448 -0.07475 -0.02715 -0.04315 0.00262 -0.00803 0.00164 -0.01074 -0.00111 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97388 1.01263 1.08081 0.92958 1.80069 1.79687 1.78983 0.22804 0.22833 0.22880 0.89083 0.84259 0.75396 0.95718 0.86514 0.71840 0.74106 1.22734 0.97789 1.00862 1.07261 0.87390 1.79297 1.80661 1.79509 0.21201 0.20991 0.21205 0.62658 0.80120 0.64926 0.48187 0.79162 0.54355 1.13236 0.85939 0.95275 0.89223 1.15980 1.07519 1.21141 0.39488 0.30392 0.44589 1.13253 0.85916 0.97630 0.85860 1.10920 1.21865 1.05023 0.30561 0.41492 0.30386 1.15929 0.83120 0.82840 0.79467 0.91423 0.97193 1.19302 0.19040 0.21960 0.52028 1.17438 0.81411 0.73673 0.55218 0.82586 0.84528 0.92005 -0.00026 0.05921 0.16672 1.17436 0.81418 0.71736 0.78764 0.81138 0.89182 0.93183 0.12882 0.20208 0.24849 1.17435 0.81424 0.72298 0.73722 0.84463 0.94881 0.84658 0.03404 0.26679 0.15291 1.17473 0.81392 0.81680 0.22705 0.77033 0.83680 0.79958 0.07407 0.12099 0.13701 1.17446 0.81412 0.73059 0.77809 0.89137 0.89743 0.79443 0.10783 0.20971 0.16002 0.50788 0.23718 0.51012 0.23009 0.50603 0.22057 0.50693 0.19837 0.50584 0.24040 0.49483 0.19974 0.50082 0.21985 0.50806 0.21928 0.50925 0.22402 0.47092 0.14624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C H H H H H H H H H H -0.065424 0.175861 -0.427820 -0.229060 -0.623039 -0.094256 -0.707956 -0.542554 0.228704 -0.558049 0.254945 0.259792 0.273400 0.294701 0.253759 0.305430 0.279334 0.272667 0.266727 0.382840 0.00000 -1.25310280e+00 -3.06979309e-01 -6.35886170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1851 -0.7803 -1.6163 3.6559 -73.3107 -68.7521 -78.7076 -4.3379 -11.4838 -3.8765 0.2795 4.8380 -5.1175 -4.3379 -11.4838 -3.8765 -199.4011 65.6415 -85.4584 -67.7947 6.6565 -59.8939 -61.2455 20.6628 -27.2801 17.9825 -3103.3659 -482.1612 -450.5439 -94.1416 -404.6639 -53.9917 34.6782 -276.1605 71.0605 -553.7774 -596.6433 -156.3388 -28.8384 -95.3318 -10.8113 0 -1259.1867829 4.048E-9 1.148E-5 0.2077672,3.5969683,-3.8047355,-3.2251083,-8.5379529,-2.8821167 C01 [X(C5H10Cl1N1O2S1)] -1.2531028 -0.3069793 -0.6358862 @ 0.000003069 0.000009444 0.000016405 -0.000007406 -0.000008430 0.000003467 -0.000004987 0.000010942 0.000006617 -0.000006573 -0.000010793 -0.000001575 -0.000028666 -0.000015727 0.000002234 0.000008355 0.000036409 0.000019785 0.000024392 0.000009834 -0.000009744 0.000036370 0.000012483 0.000015163 -0.000003364 -0.000001611 -0.000006925 -0.000013624 -0.000020640 -0.000014443 -0.000005958 -0.000008361 -0.000014550 0.000002970 0.000001269 0.000008077 -0.000003052 -0.000002849 -0.000006175 0.000002388 -0.000005467 -0.000008290 -0.000009813 0.000001414 -0.000005052 0.000004365 -0.000001121 -0.000004063 0.000004811 -0.000000361 -0.000003380 -0.000001381 0.000000387 0.000001544 -0.000003287 0.000000290 0.000000924 0.000001391 -0.000007112 -0.000000019 173.57699999999994 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178936 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.57699999999994 0 1 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18770.inp" -scrdir="/scratch/" chk=000178936-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000065 0.123998 0.037672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.564469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.8465417237 136 304 136 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.57699999999994 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.454581 0.000000 7.104704 4.706322 0.000000 5.496181 3.490934 2.318737 0.000000 7.461440 4.172750 2.790407 3.454510 0.000000 6.038282 2.877882 2.405048 2.499307 1.480282 0.000000 5.245557 1.893026 3.770091 2.897938 2.470704 1.541987 0.000000 2.826398 1.900851 5.019534 3.062808 5.131129 3.837282 2.943378 0.000000 6.018041 3.478639 1.402944 1.247161 2.427546 1.530565 2.539428 3.714525 0.000000 1.894211 2.820773 6.501021 4.531502 6.559535 5.269407 4.227140 1.519719 5.223431 0.000000 5.877438 2.875868 2.656865 3.139327 2.185933 1.116996 2.167857 4.135385 2.131593 5.458102 0.000000 5.835763 2.426105 4.554995 3.968424 2.610879 2.169191 1.103895 3.779779 3.473635 4.865756 2.606951 0.000000 5.475881 2.489469 4.019477 2.697550 2.836344 2.191796 1.101472 2.839202 2.702789 4.126072 3.080430 1.790524 0.000000 3.013052 2.491489 4.498528 2.556652 5.207951 3.851157 3.381093 1.099135 3.345244 2.186170 4.077162 4.366453 3.329461 0.000000 3.805947 2.464121 5.030564 2.898838 4.906254 3.825353 2.818260 1.104914 3.662897 2.151342 4.399927 3.640525 2.306541 1.786357 0.000000 8.129151 4.972351 2.408957 3.722720 1.024753 2.112268 3.389514 5.840596 2.597350 7.313563 2.590800 3.613717 3.723932 5.755497 5.650170 0.000000 7.802925 4.386939 3.740174 4.356945 1.024306 2.108764 2.714183 5.604113 3.356642 6.935228 2.553340 2.416543 3.206725 5.830734 5.401216 1.708043 0.000000 2.429782 2.973270 7.133109 5.216757 6.773763 5.589140 4.328145 2.192777 5.796309 1.099955 5.801969 4.740182 4.220992 3.112692 2.555428 7.623604 7.005708 0.000000 2.422485 3.817060 6.981687 4.850922 7.262739 6.006741 5.030531 2.176437 5.736363 1.101597 6.287655 5.743675 4.749916 2.544394 2.508266 7.970891 7.723872 1.814177 0.000000 7.337321 5.301275 0.995454 2.400864 3.690372 3.280327 4.504561 5.295352 1.974289 6.738164 3.562768 5.381205 4.602077 4.619057 5.284433 3.274708 4.674095 7.473447 7.079429 0.000000 C5H10ClNO2S 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 0 173.57699999999994 AuxInfo=1/0/N:10,8,7,6,9,1,5,3,4,2/CRV:5.3,9.1/rA:20ClSOO1NCCCC3CHHHHHHHHHH/rB:;;;;s5;s2s6;s2;s3s4s6;s1s8;s6;s7;s7;s8;s8;s5;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.9110988 0.3964020 0.3616465 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= 3916 NPrTT= 18766 LenC2= 3533 LenP2D= 11529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.80D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1258.95301724429 -1258.89100192626 0.062015318038 -1259.09403423261 -0.203032306352 -1258.97872321716 0.115311015443 -1259.16666288465 -0.187939667483 -1259.18610066165 -0.019437777007 -1259.18662068407 -0.000520022420 -1259.18669346453 -0.000072780455 -1259.18670105150 -0.000007586969 -1259.18672862651 -0.000027575014 -1259.18672854403 0.000000082481 -1259.18672866946 -0.000000125428 -1259.18672878115 -0.000000111685 -1259.18672882131 -0.000000040161 -1259.18672882200 -0.000000000693 -1259.18672882199 0.000000000009 -1259.18672882201 -0.000000000016 -1259.18672882 17 1.254957827230e+03 -4.386034213734e+03 1.168043115958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.70D-15 1.59D-09 XBig12= 1.33D+02 4.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.70D-15 1.59D-09 XBig12= 5.21D+01 2.85D+00. 60 vectors produced by pass 2 Test12= 6.70D-15 1.59D-09 XBig12= 8.69D-02 4.29D-02. 60 vectors produced by pass 3 Test12= 6.70D-15 1.59D-09 XBig12= 7.79D-05 8.87D-04. 38 vectors produced by pass 4 Test12= 6.70D-15 1.59D-09 XBig12= 1.13D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 6.70D-15 1.59D-09 XBig12= 7.83D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 6.70D-15 1.59D-09 XBig12= 2.02D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.293 -8.410 81.940 0.000 2.399 76.357 181.264 -20.593 132.270 -0.380 12.053 146.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.800S 2017-09-12T19:07:12.000+02:00 -100.67947 -88.07653 -18.82624 -18.78431 -13.99249 -10.05215 -9.96391 -9.95820 -9.93307 -9.93087 -9.15812 -7.67709 -6.98392 -6.97026 -6.97006 -5.70069 -5.69575 -5.68582 -1.03294 -0.95344 -0.82796 -0.77211 -0.72519 -0.68492 -0.64580 -0.59770 -0.54759 -0.52315 -0.47646 -0.45079 -0.44634 -0.42330 -0.41724 -0.40987 -0.38825 -0.37863 -0.36267 -0.35640 -0.34748 -0.33035 -0.31954 -0.29255 -0.27263 -0.25268 -0.24642 -0.24311 -0.19614 -0.19118 -0.06904 -0.02816 0.00772 0.01616 0.02463 0.07818 0.08588 0.10733 0.11431 0.11750 0.13690 0.14415 0.15853 0.16942 0.17517 0.18214 0.19608 0.20172 0.21121 0.23673 0.27083 0.27282 0.28428 0.29771 0.30593 0.31676 0.32641 0.37016 0.37576 0.39268 0.39806 0.41418 0.45529 0.46449 0.47916 0.48404 0.51322 0.55003 0.59182 0.60821 0.61667 0.62926 0.65645 0.67147 0.70172 0.73185 0.74239 0.76047 0.77999 0.78583 0.81516 0.85384 0.87883 0.90298 0.92153 0.95968 0.97496 0.98644 1.00354 1.06447 1.08537 1.10977 1.11151 1.14051 1.18973 1.23261 1.26203 1.40368 1.55564 1.68928 5.15240 5.16764 5.26065 5.90969 5.91655 5.93452 7.39964 8.65113 22.36200 22.47383 22.53756 22.60634 22.63057 31.45598 41.43448 41.52032 191.63610 217.52030 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 Cl S O O N C C C C C H H H H H H H H H H -0.065427 0.175805 -0.427862 -0.229147 -0.623160 -0.094307 -0.707669 -0.542571 0.228898 -0.558091 0.254954 0.259733 0.273323 0.294718 0.253752 0.305445 0.279354 0.272680 0.266738 0.382837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O O N C C C C C -0.065427 0.175805 -0.045025 -0.229147 -0.038361 0.160646 -0.174613 0.005898 0.228898 -0.018672 0.00000 1.35457476e+00 -3.90727122e-02 4.81911615e-01 1.20293009e+02 -8.41042759e+00 8.19397401e+01 3.17343241e-04 2.39881884e+00 7.63572549e+01 -8.5715 -5.5796 -0.0018 0.0026 0.0036 6.6099 18.6431 36.0211 39.7264 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 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 16.7778 36.0080 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