Gaussian 09 GINC-KIMIK2023 CBGUSER 000228810 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 141.512 0 1 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20538.inp" -scrdir="/scratch/" chk=000228810.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 2 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 9 9 8 7 17 7 5 13 14 6 7 10 8 11 12 9 15 16 1.7412 1.3685 0.9958 1.2073 1.4761 1.0177 1.0158 1.5424 1.5384 1.129 1.4918 1.1184 1.113 1.3277 1.0831 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 13 4 4 4 6 6 7 5 5 5 8 8 11 2 2 3 1 1 6 8 8 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 17 13 14 14 6 7 10 7 10 10 8 11 12 11 12 12 3 5 5 6 9 9 15 16 16 113.3454 112.066 111.7536 108.2865 109.2622 111.5325 108.7795 108.4929 109.7327 109.0253 112.171 108.2268 110.4554 110.1934 110.7109 104.7983 120.791 109.8691 129.3151 113.1961 119.6516 127.1505 123.7017 123.3328 112.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 14 14 14 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 5 5 11 11 12 12 1 1 6 6 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 3 5 6 7 10 6 7 10 8 11 12 8 11 12 8 11 12 2 3 2 3 2 3 1 9 1 9 1 9 15 16 15 16 -2.6085 179.0416 -65.3184 54.6214 174.907 172.927 -67.1333 53.1524 -170.4482 -48.67 65.5246 67.7596 -170.4622 -56.2677 -51.2625 70.5156 -175.2898 128.0623 -50.1054 -111.5454 70.2869 7.9211 -170.2466 69.6636 -110.8309 -50.9837 128.5219 -166.4516 13.0539 0.3074 -179.6207 -179.1696 0.9022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2648 LenP2D= 9359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.77D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00400 0.00431 0.00848 0.01818 0.01908 0.02153 0.03050 0.03120 0.03944 0.04146 0.04639 0.05101 0.05435 0.05959 0.09181 0.12354 0.13104 0.15608 0.15992 0.16052 0.16139 0.16267 0.17710 0.19324 0.21552 0.24160 0.25038 0.25250 0.27648 0.28294 0.28776 0.31437 0.31878 0.32337 0.33258 0.35531 0.35676 0.36212 0.44647 0.44913 0.48347 0.48652 0.60419 0.93269 RFO step: Lambda=-2.52882313D-08. 1 2 0.00112301 0.00000080 0.00000058 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.49814 2.64645 1.88331 2.36816 2.78809 1.93781 1.93459 2.92981 2.90797 2.08227 2.84848 2.08742 2.09131 2.54966 2.06520 2.07030 1.91369 1.99311 2.00217 1.97107 1.91655 1.92089 1.89265 1.92126 1.91445 1.89771 1.98967 1.86215 1.89882 1.93006 1.88871 1.89224 2.13526 1.94722 2.19800 1.97277 2.07112 2.23927 2.14109 2.08031 2.06173 -0.01194 -3.07892 -1.11438 1.00329 3.07715 2.85418 -1.31134 0.76252 -3.01037 -0.87470 1.16339 1.15537 -2.99215 -0.95406 -0.93205 1.20361 -3.04148 1.71562 -1.34811 -2.45270 0.76674 -0.35514 2.86431 1.20324 -1.93199 -0.89473 2.25323 -2.96489 0.18307 0.00742 -3.12255 -3.14086 0.01236 0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00005 -0.00011 0.00001 -0.00008 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00007 -0.00011 0.00010 -0.00008 0.00003 0.00006 0.00000 -0.00007 0.00008 -0.00004 -0.00009 -0.00008 0.00017 -0.00005 -0.00004 0.00009 0.00007 0.00032 0.00008 0.00003 0.00007 0.00014 0.00009 0.00013 -0.00003 0.00001 0.00002 0.00003 0.00007 0.00009 -0.00006 -0.00002 0.00000 -0.00137 -0.00110 -0.00141 -0.00115 -0.00135 -0.00109 0.00016 0.00013 0.00008 0.00005 0.00003 -0.00001 0.00005 -0.00002 0.00008 0.00001 0.00012 -0.00001 -0.00002 -0.00002 0.00014 0.00006 0.00005 -0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00007 -0.00006 -0.00015 -0.00013 0.00002 -0.00012 -0.00010 0.00012 0.00001 0.00007 -0.00003 -0.00002 0.00002 -0.00003 0.00011 -0.00005 0.00006 -0.00011 0.00006 -0.00004 -0.00005 0.00009 -0.00002 0.00009 -0.00008 0.00008 0.00010 0.00016 0.00025 0.00020 0.00058 0.00066 0.00062 0.00050 0.00042 0.00036 0.00056 0.00048 0.00042 0.00039 0.00031 0.00025 -0.00095 -0.00093 -0.00093 -0.00091 -0.00080 -0.00077 0.00025 0.00039 0.00033 0.00047 0.00034 0.00048 -0.00002 0.00011 -0.00017 -0.00004 0.00021 0.00001 0.00000 -0.00004 0.00018 0.00005 0.00006 0.00003 -0.00009 -0.00002 -0.00010 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00009 -0.00013 -0.00016 0.00001 -0.00016 -0.00013 0.00010 0.00004 0.00014 -0.00013 0.00008 -0.00006 -0.00001 0.00017 -0.00005 -0.00001 -0.00003 0.00002 -0.00014 -0.00013 0.00027 -0.00007 0.00006 0.00001 0.00014 0.00042 0.00025 0.00028 0.00028 0.00072 0.00075 0.00075 0.00046 0.00043 0.00038 0.00059 0.00055 0.00050 0.00033 0.00029 0.00025 -0.00232 -0.00203 -0.00235 -0.00206 -0.00215 -0.00186 0.00041 0.00052 0.00040 0.00051 0.00037 0.00048 0.00003 0.00009 -0.00009 -0.00003 3.49835 2.64646 1.88331 2.36812 2.78827 1.93786 1.93465 2.92984 2.90788 2.08225 2.84838 2.08740 2.09133 2.54964 2.06519 2.07030 1.91372 1.99302 2.00204 1.97091 1.91656 1.92073 1.89252 1.92136 1.91449 1.89785 1.98954 1.86223 1.89876 1.93005 1.88888 1.89219 2.13526 1.94719 2.19801 1.97263 2.07100 2.23954 2.14102 2.08037 2.06175 -0.01179 -3.07850 -1.11414 1.00357 3.07743 2.85489 -1.31059 0.76327 -3.00991 -0.87427 1.16377 1.15595 -2.99160 -0.95356 -0.93173 1.20391 -3.04124 1.71330 -1.35015 -2.45505 0.76469 -0.35729 2.86245 1.20365 -1.93147 -0.89432 2.25375 -2.96453 0.18354 0.00745 -3.12246 -3.14094 0.01234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000013 0.004933 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.792926e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 5 6 6 6 8 9 9 8 7 17 7 5 13 14 6 7 10 8 11 12 9 15 16 1.8511 1.4004 0.9966 1.2532 1.4754 1.0254 1.0237 1.5504 1.5388 1.1019 1.5074 1.1046 1.1067 1.3492 1.0929 1.0956 -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 7 5 5 13 4 4 4 6 6 7 5 5 5 8 8 11 2 2 3 1 1 6 8 8 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 17 13 14 14 6 7 10 7 10 10 8 11 12 11 12 12 3 5 5 6 9 9 15 16 16 109.6461 114.1967 114.7158 112.934 109.8103 110.0587 108.4409 110.0799 109.6899 108.7306 113.9997 106.6935 108.7945 110.5843 108.2154 108.4172 122.3416 111.5677 125.9359 113.0314 118.6667 128.3009 122.6751 119.193 118.1286 -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 17 17 13 13 13 14 14 14 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 5 5 11 11 12 12 1 1 6 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 5 6 7 10 6 7 10 8 11 12 8 11 12 8 11 12 2 3 2 3 2 3 1 9 1 9 1 9 15 16 15 -0.6839 -176.4093 -63.8495 57.4842 176.3075 163.5322 -75.1341 43.6892 -172.4815 -50.1168 66.6571 66.1976 -171.4376 -54.6638 -53.4028 68.962 -174.2641 98.2979 -77.2412 -140.5296 43.9312 -20.3478 164.1131 68.9404 -110.6947 -51.2641 129.1008 -169.876 10.4889 0.4249 -178.9089 -179.9578 -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 0 141.512 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.990692 0.000000 5.052055 2.240966 0.000000 4.475846 3.492711 3.034376 0.000000 3.260171 2.381286 2.485585 1.476059 0.000000 2.702502 3.375326 3.144726 2.461713 1.542442 0.000000 4.048996 1.368462 1.207345 2.492476 1.538434 2.500249 0.000000 1.741232 3.418100 3.767948 3.790374 2.518170 1.491777 3.039235 0.000000 2.661233 3.850140 4.002666 4.824144 3.536210 2.525961 3.563893 1.327709 0.000000 2.804270 2.387216 3.333654 2.127505 1.128976 2.197636 2.184890 2.717266 3.858051 0.000000 2.849655 4.309221 4.122874 2.603000 2.170045 1.118406 3.461144 2.151295 3.284191 2.583251 0.000000 3.673766 3.837199 2.914264 2.770128 2.194988 1.113045 2.716591 2.153761 2.697855 3.126334 1.767939 0.000000 5.135142 3.915495 2.812424 1.017683 2.084004 2.732493 2.691771 4.150554 5.005413 2.996122 2.947670 2.614965 0.000000 5.065177 3.540752 3.328868 1.015812 2.078948 3.363494 2.780566 4.563825 5.596469 2.394514 3.533176 3.727097 1.648115 0.000000 2.856476 4.415949 4.879018 5.797710 4.441411 3.517757 4.401997 2.128765 1.083065 4.578616 4.184277 3.774853 6.046389 6.519284 0.000000 3.687567 4.110485 3.713242 4.986634 3.841374 2.837977 3.614013 2.124981 1.082883 4.414681 3.679415 2.569789 4.950449 5.788082 1.805793 0.000000 4.790726 0.995800 2.384702 4.305904 3.286350 4.185471 1.986032 4.126872 4.291933 3.381811 5.187661 4.485427 4.588643 4.296156 4.757636 4.401809 0.000000 1.9428698 0.8984854 0.8122647 -9.96473 -9.95945 -9.92169 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-0.02605 0.00220 0.00055 -0.06357 0.03995 -0.00487 -0.00831 -0.00155 0.00317 -0.00563 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 0.74381 1.22405 0.97423 1.01046 1.08437 0.93650 1.79898 1.80219 1.78776 0.22748 0.22727 0.22811 0.87704 0.91748 0.73725 0.87360 0.94322 0.63528 1.13232 0.85941 0.95269 0.87081 1.24800 1.01815 1.19882 0.49240 0.21944 0.41274 1.13245 0.85923 0.97481 0.82036 1.04171 1.26573 1.10594 0.32332 0.41380 0.26794 1.15937 0.83103 0.84331 0.78469 0.97736 1.11956 0.97039 0.22474 0.47506 0.14923 1.17436 0.81414 0.73258 0.58954 0.83666 0.80913 0.94455 0.02360 0.05716 0.21957 1.17426 0.81415 0.72471 0.65164 0.85337 0.91630 0.91262 0.05997 0.20090 0.17453 1.17464 0.81389 0.81391 0.22750 0.76391 0.88862 0.80087 0.16295 0.10883 0.09213 1.17447 0.81395 0.76555 0.45712 0.86446 0.89724 0.80060 0.05585 0.11671 -0.06966 1.17434 0.81422 0.74883 0.57860 0.89090 0.85803 0.90618 0.24969 0.17889 0.21369 0.50064 0.22080 0.49968 0.23557 0.50643 0.25461 0.50512 0.21792 0.50813 0.21559 0.51376 0.24331 0.51439 0.24306 0.47147 0.15495 -1.0044 1.0217 -0.2875 1.4613 -59.7535 -58.1426 -61.4341 2.5002 -6.1902 2.6463 0.0232 1.6342 -1.6574 2.5002 -6.1902 2.6463 -68.4138 51.1806 -14.4377 -19.9085 4.9128 2.5711 -15.3121 0.4516 -3.5250 -9.3799 -1120.1722 -433.2604 -328.0103 83.7231 -74.3959 -19.3009 57.0963 -49.4258 21.6959 -244.9104 -251.1409 -129.4083 14.3326 -27.3378 23.8136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.549521 0.000000 4.930901 2.325816 0.000000 4.600074 3.269530 3.171650 0.000000 3.371383 2.431795 2.490372 1.475395 0.000000 2.807517 3.664914 2.983075 2.476078 1.550390 0.000000 4.156490 1.400443 1.253175 2.470261 1.538830 2.531784 0.000000 1.851136 3.972503 3.508360 3.835004 2.564541 1.507352 3.102333 0.000000 2.764663 4.535322 3.689680 4.887613 3.610106 2.571676 3.669848 1.349223 0.000000 2.917538 2.456122 3.326011 2.102252 1.101888 2.183817 2.161283 2.773807 3.943301 0.000000 2.937858 4.500772 3.991956 2.601697 2.146569 1.104613 3.460286 2.159417 3.321916 2.533889 0.000000 3.765202 4.053884 2.683362 2.768640 2.175775 1.106674 2.713933 2.130664 2.696441 3.086588 1.793689 0.000000 5.279632 3.725596 3.007207 1.025444 2.113893 2.767992 2.717364 4.207240 5.081430 2.992593 2.963300 2.638492 0.000000 5.160828 3.247861 3.685236 1.023740 2.118467 3.390214 2.859263 4.632047 5.709907 2.371316 3.491637 3.762108 1.708134 0.000000 2.913668 5.162753 4.568826 5.862447 4.512678 3.560718 4.507727 2.146353 1.092854 4.665734 4.219508 3.782813 6.127410 6.630422 0.000000 3.786933 4.714405 3.333634 4.976858 3.855382 2.826949 3.680974 2.112484 1.095556 4.440896 3.664241 2.504213 4.950604 5.850192 1.877098 0.000000 5.327255 0.996607 2.408947 4.063714 3.302357 4.417839 1.973058 4.629514 4.957699 3.440184 5.337712 4.640188 4.352285 4.025038 5.522065 4.999942 0.000000 1.8504273 0.8320176 0.7766819 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2634 LenP2D= 9254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -859.713911008197 -859.694096550856 0.019814457341 -859.901572268053 -0.207475717197 -859.785931744808 0.115640523245 -859.955002537028 -0.169070792220 -859.977755924643 -0.022753387615 -859.978328663864 -0.000572739222 -859.978374906209 -0.000046242345 -859.978378582406 -0.000003676197 -859.978381640666 -0.000003058260 -859.978381546221 0.000000094445 -859.978381721870 -0.000000175648 -859.978381790138 -0.000000068268 -859.978381802597 -0.000000012459 -859.978381803235 -0.000000000638 -859.978381803301 -0.000000000065 -859.978381803313 -0.000000000013 -859.978381803 17 8.573720377850e+02 -3.094398716453e+03 8.445241283853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22501517. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95150600e-01 4.01976226e-01 -1.13095314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019767767 -0.007353183 0.038026667 0.009680837 0.015393953 0.027488964 -0.033680422 0.008041628 -0.063405344 0.004534551 0.001550527 0.002656066 -0.002456360 -0.006967205 0.008280023 -0.001469785 -0.015356932 -0.008751210 0.026607162 -0.015326293 0.046597691 -0.015640436 -0.006477822 -0.020236465 0.011074838 0.020088586 -0.016580256 -0.005064687 0.000725483 -0.016102528 -0.002908851 0.007115321 0.003321713 -0.000133551 0.004366217 0.004104416 -0.001134874 -0.001384745 -0.011627741 -0.006740661 -0.001624142 0.010208575 0.006857779 0.002584071 0.006233353 -0.008288562 -0.003200076 -0.006984090 -0.001004744 -0.002175387 -0.003229834 0.063405344 0.016682896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.991149542246 -859.991181278625 -0.000031736379 -859.991181298659 -0.000000020034 -859.991181443224 -0.000000144565 -859.991181492121 -0.000000048897 -859.991181508075 -0.000000015954 -859.991181508375 -0.000000000300 -859.991181508406 -0.000000000031 -859.991181508408 -0.000000000002 -859.991181508 9 8.568512019768e+02 -3.070294898105e+03 8.328868965725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22500403. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -100.697826 -18.819554 -18.774345 -13.999838 -10.040636 -9.972197 -9.962289 -9.921813 -9.910013 -9.176853 -7.002221 -6.989247 -6.988724 -1.023434 -0.943582 -0.832732 -0.790461 -0.709462 -0.672955 -0.625158 -0.549406 -0.498802 -0.481120 -0.453856 -0.433976 -0.422727 -0.412966 -0.404753 -0.371156 -0.364249 -0.348040 -0.333803 -0.324304 -0.297830 -0.283852 -0.265751 -0.248550 -0.227965 -0.201549 -0.062650 -0.040566 -0.018928 0.030392 0.060085 0.096837 0.114777 0.122701 0.126206 0.142521 0.153005 0.173695 0.179316 0.188021 0.204142 0.206941 0.248007 0.257118 0.272220 0.290969 0.334451 0.337898 0.351380 0.371377 0.380334 0.392223 0.405232 0.428675 0.452007 0.465009 0.490102 0.496286 0.506098 0.557040 0.577150 0.588856 0.608919 0.646721 0.688179 0.701494 0.715452 0.722781 0.748142 0.786847 0.810211 0.823052 0.841654 0.886455 0.939094 0.941793 0.960268 0.993530 1.011975 1.060121 1.126997 1.157911 1.204734 1.225995 1.336297 1.402311 1.614931 1.689793 5.887287 5.910394 5.919318 8.767234 22.324798 22.415744 22.572100 22.640307 22.669898 31.452581 41.443347 41.526776 217.660766 137.016930 29.116139 29.117235 22.049201 15.957563 15.957837 15.958984 15.955998 15.955393 21.398004 20.479566 20.496981 20.497285 2.509876 2.850949 1.772453 2.277736 2.159882 1.813874 1.654315 1.808945 1.469336 1.409209 1.461306 1.323439 2.177562 1.591156 1.344357 1.757921 1.478467 1.920873 1.624652 1.586513 1.826166 2.392541 2.365053 2.345402 1.705187 1.841315 2.312116 1.522189 2.544495 1.538928 1.336396 1.300255 1.221849 1.478479 1.817209 1.359980 1.631173 1.677407 1.420569 1.537120 1.208942 1.371530 1.935943 1.376946 1.754302 1.172451 1.533654 1.626624 2.071331 1.815650 1.898817 2.033540 1.990755 1.860310 1.978378 2.454796 2.480068 2.031071 2.328078 2.997558 2.416232 2.690494 2.200814 2.621480 2.753452 3.016672 2.758324 2.584060 2.840630 2.620119 3.062990 2.738001 2.933636 2.966211 3.050460 3.098075 2.864406 2.979892 2.769990 2.814098 2.811682 3.067800 2.804214 2.841845 3.163241 3.317419 4.764911 5.163804 16.519208 16.551604 16.546331 34.829678 57.407615 57.395326 57.400310 57.386116 57.396826 80.072760 105.854378 105.842287 561.861359 8.568512019768D+02 PT766.500S Sat Jan 6 09:24:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H -0.029090 -0.404791 -0.205290 -0.534754 -0.201283 -0.482448 0.152749 0.123718 -0.613380 0.278566 0.264759 0.238963 0.276952 0.276281 0.242926 0.242550 0.373573 0.00000 -9.97220 -9.96229 -9.92181 -9.91001 -9.17685 -7.00222 -6.98925 -6.98872 -1.02343 -0.94358 -0.83273 -0.79046 -0.70946 -0.67295 -0.62516 -0.54941 -0.49880 -0.48112 -0.45386 -0.43398 -0.42273 -0.41297 -0.40475 -0.37116 -0.36425 -0.34804 -0.33380 -0.32430 -0.29783 -0.28385 -0.26575 -0.24855 -0.22796 -0.20155 -0.06265 -0.04057 -0.01893 0.03039 0.06008 0.09684 0.11478 0.12270 0.12621 0.14252 0.15301 0.17370 0.17932 0.18802 0.20414 0.20694 0.24801 0.25712 0.27222 0.29097 0.33445 0.33790 0.35138 0.37138 0.38033 0.39222 0.40523 0.42868 0.45201 0.46501 0.49010 0.49629 0.50610 0.55704 0.57715 0.58886 0.60892 0.64672 0.68818 0.70149 0.71545 0.72278 0.74814 0.78685 0.81021 0.82305 0.84165 0.88645 0.93909 0.94179 0.96027 0.99353 1.01197 1.06012 1.12700 1.15791 1.20473 1.22600 1.33630 1.40231 1.61493 1.68979 5.88729 5.91039 5.91932 8.76723 22.32480 22.41574 22.57210 22.64031 22.66990 31.45258 41.44335 41.52678 217.66077 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 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 -100.69783 -18.81955 -18.77435 -13.99984 -10.04064 -9.97220 -9.96229 -9.92181 -9.91001 -9.17685 -7.00222 -6.98925 -6.98872 -1.02343 -0.94358 -0.83273 -0.79046 -0.70946 -0.67295 -0.62516 -0.54941 -0.49880 -0.48112 -0.45386 -0.43398 -0.42273 -0.41297 -0.40475 -0.37116 -0.36425 -0.34804 -0.33380 -0.32430 -0.29783 -0.28385 -0.26575 -0.24855 -0.22796 -0.20155 -0.06265 -0.04057 -0.01893 0.03039 0.06008 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0.31496 0.28888 -0.92284 -0.54331 -0.65366 -0.30006 -1.74323 -2.42667 0.57403 -2.02508 0.97380 -0.06899 -0.22650 -0.01679 0.12999 -0.08746 0.23683 -0.01967 -0.00693 -0.03826 -0.06442 0.10221 0.00754 -0.00378 -0.00283 0.05043 0.00000 0.00034 -0.00001 0.00003 0.00035 -0.00005 0.00004 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00004 0.09214 -0.09102 -0.01758 0.00166 0.02120 0.04804 0.12586 0.16030 0.03159 -0.07704 0.04117 -0.00570 0.08205 0.03250 -0.02247 -0.03259 0.00405 -0.13050 -0.05456 0.01384 0.02319 -0.00842 -0.00160 -0.01301 0.00486 -0.02913 -0.00155 -0.01438 0.00804 0.18898 0.05407 0.04100 0.00269 -0.03976 -0.05156 -0.01422 -0.02679 0.01353 -0.03921 -0.03946 0.03485 -0.07059 -0.00616 0.00269 0.06942 -0.03105 0.00803 0.00782 0.00628 0.07710 -0.00390 -0.02187 0.04682 -0.02804 0.03071 0.14686 0.07191 0.12188 -0.00717 0.02646 0.10929 -0.17888 -0.10345 0.17557 0.07557 0.08033 -0.20079 -0.21770 0.11805 0.09884 -0.52050 -0.24872 0.13020 0.04673 -0.36060 0.22646 -0.68546 0.53847 0.06190 -0.51763 0.08459 0.10493 0.02335 0.08661 -0.29319 -0.32546 -0.34349 -0.46694 0.00188 0.00175 -0.00832 -0.00046 -0.00827 -0.01275 0.00172 -0.00164 0.00131 -0.00119 -0.02768 0.01178 -0.00025 0.00002 0.00042 -0.00006 -0.00013 -0.00040 0.00013 0.00149 0.00023 0.00014 0.00056 -0.00002 -0.00001 -0.00007 0.00966 0.00424 -0.01036 -0.00234 0.00940 0.01910 0.05486 0.08326 0.01733 -0.04732 0.03245 -0.00156 0.04219 0.00936 -0.01567 -0.02377 -0.01722 -0.10147 -0.03842 0.00509 0.02464 -0.00690 -0.00255 0.00401 0.00840 -0.06177 -0.00180 -0.06034 0.03975 1.26311 0.41194 0.14241 0.00189 -0.31700 -0.63300 -0.25250 -0.20428 0.37162 -0.24542 -0.12851 0.27557 -0.45827 0.07746 -0.08125 0.22060 -0.03753 0.11451 -0.16043 -0.65951 0.19228 0.03473 0.01854 0.33578 0.07600 0.50152 0.28513 0.00272 0.26385 0.08483 0.12410 0.05049 0.08437 0.08975 -0.09570 -0.15732 -0.22712 0.23085 0.29276 -0.40943 0.06495 1.61788 0.50536 -0.57150 0.58182 0.62558 -0.47998 0.42283 -0.33760 0.38708 -0.01920 -0.09390 0.27677 -0.14067 0.60474 0.01186 -0.18604 0.29545 0.36869 0.00493 -0.00340 0.00449 -0.03990 -0.01130 0.01773 -0.06716 0.03217 0.00440 0.00716 -0.00694 0.00196 -0.00831 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 0.74383 1.22403 0.97443 1.01098 1.08378 0.93965 1.79835 1.80201 1.78717 0.22795 0.22774 0.22873 0.86387 0.90990 0.72257 0.89521 0.96738 0.68245 1.13239 0.85935 0.95637 0.88694 1.22393 1.05560 1.16089 0.47388 0.27052 0.39167 1.13254 0.85916 0.97713 0.84871 1.06172 1.22607 1.08692 0.38570 0.40767 0.25986 1.15930 0.83118 0.83421 0.76831 0.98657 1.12745 0.96375 0.25302 0.48520 0.14963 1.17436 0.81414 0.73496 0.58100 0.82950 0.80727 0.95837 0.02696 0.03997 0.22239 1.17426 0.81416 0.72664 0.64875 0.84525 0.92032 0.91688 0.05121 0.20534 0.16419 1.17475 0.81392 0.81501 0.25175 0.73433 0.86677 0.80412 0.17958 0.11454 0.05543 1.17465 0.81394 0.76606 0.49445 0.84442 0.87559 0.75955 0.04566 0.11640 -0.03464 1.17440 0.81425 0.75167 0.59589 0.89583 0.83751 0.89514 0.24388 0.18588 0.19137 0.51172 0.20996 0.50478 0.23165 0.50685 0.25995 0.49847 0.21933 0.49940 0.20813 0.50790 0.24509 0.50696 0.25173 0.47263 0.15177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H -0.090024 -0.411530 -0.245460 -0.558618 -0.188926 -0.467007 0.189797 0.143915 -0.585821 0.278324 0.263563 0.233202 0.282197 0.292463 0.247011 0.241309 0.375604 0.00000 -7.99434756e-01 1.84986688e-01 -1.14989329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0320 0.4702 -0.2923 2.1060 -57.2876 -58.6822 -62.2807 2.4863 -5.7544 2.9195 2.1292 0.7346 -2.8639 2.4863 -5.7544 2.9195 -89.5089 40.9872 -15.0398 -28.7706 11.9427 -3.4741 -18.2248 -1.7470 0.5101 -8.9327 -1188.0220 -425.3147 -369.0892 97.9446 -48.2584 4.6669 59.4055 -23.8938 23.4920 -242.0781 -269.7455 -135.4042 12.7389 -25.9028 35.6596 0 -859.9911815 9.255E-9 2.095E-5 1.5830407,0.5461703,-2.129211,1.8485097,-4.2782845,2.1705782 C01 [X(C5H8Cl1N1O2)] -0.7994348 0.1849867 -0.1149893 @ 0.000021774 -0.000005722 0.000031762 0.000003016 -0.000014158 -0.000027328 0.000008010 -0.000024834 0.000028164 0.000008179 -0.000044311 0.000006286 0.000033266 0.000060244 0.000008579 0.000041864 0.000006341 0.000012012 -0.000013142 0.000021762 0.000007508 -0.000052136 -0.000001189 -0.000061376 -0.000005753 -0.000003745 0.000018813 -0.000005023 -0.000009806 -0.000010060 0.000002433 -0.000000844 -0.000009970 -0.000011900 -0.000011212 -0.000004185 -0.000013432 0.000003567 -0.000015335 -0.000016159 0.000004531 0.000013270 -0.000001600 0.000007303 -0.000004740 0.000006105 0.000012716 -0.000006945 -0.000005503 -0.000000644 0.000013545 141.512 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000228810 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.512 0 1 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32032.inp" -scrdir="/scratch/" chk=000228810-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 000228810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 2 0 0 0 0 0 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 (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| 0.000109 0.000037 0.038299 0.011715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.5656644537 114 260 114 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.549521 0.000000 4.930901 2.325816 0.000000 4.600074 3.269530 3.171650 0.000000 3.371383 2.431795 2.490371 1.475395 0.000000 2.807517 3.664913 2.983075 2.476077 1.550390 0.000000 4.156490 1.400444 1.253175 2.470260 1.538829 2.531783 0.000000 1.851135 3.972503 3.508360 3.835003 2.564541 1.507352 3.102333 0.000000 2.764663 4.535322 3.689680 4.887612 3.610106 2.571677 3.669847 1.349223 0.000000 2.917537 2.456122 3.326011 2.102252 1.101889 2.183817 2.161284 2.773806 3.943301 0.000000 2.937857 4.500772 3.991956 2.601697 2.146570 1.104613 3.460286 2.159417 3.321916 2.533889 0.000000 3.765201 4.053884 2.683362 2.768640 2.175775 1.106674 2.713932 2.130664 2.696441 3.086588 1.793689 0.000000 5.279632 3.725596 3.007207 1.025445 2.113893 2.767992 2.717364 4.207239 5.081430 2.992593 2.963301 2.638492 0.000000 5.160827 3.247861 3.685236 1.023740 2.118467 3.390213 2.859263 4.632046 5.709906 2.371316 3.491637 3.762107 1.708134 0.000000 2.913668 5.162752 4.568825 5.862447 4.512678 3.560717 4.507727 2.146353 1.092854 4.665733 4.219508 3.782813 6.127410 6.630421 0.000000 3.786933 4.714405 3.333634 4.976858 3.855382 2.826949 3.680974 2.112485 1.095556 4.440897 3.664241 2.504213 4.950604 5.850192 1.877098 0.000000 5.327254 0.996607 2.408947 4.063713 3.302356 4.417838 1.973058 4.629513 4.957699 3.440183 5.337712 4.640188 4.352285 4.025038 5.522065 4.999942 0.000000 C5H8ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:9,6,8,5,7,1,4,2,3/CRV:1.3,3.3,5.3,9.1/rA:17ClOO1NCCC3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3s5;s1s6;s8;s5;s6;s6;s4;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;; 1.8504276 0.8320178 0.7766820 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= 2775 NPrTT= 13742 LenC2= 2634 LenP2D= 9254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.78D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -859.735442196468 -859.669376905666 0.066065290802 -859.887569233731 -0.218192328065 -859.751985733146 0.135583500585 -859.972538691599 -0.220552958453 -859.990070007105 -0.017531315506 -859.991131594968 -0.001061587863 -859.991213278508 -0.000081683540 -859.991223351806 -0.000010073298 -859.991224144543 -0.000000792737 -859.991170124132 0.000054020411 -859.991170230122 -0.000000105990 -859.991170180180 0.000000049942 -859.991170248865 -0.000000068685 -859.991170253752 -0.000000004887 -859.991170253994 -0.000000000242 -859.991170254042 -0.000000000048 -859.991170254049 -0.000000000006 -859.991170254 18 8.568512471360e+02 -3.070295042985e+03 8.328869611409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22500591. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22491803. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.42D-15 1.85D-09 XBig12= 1.52D+02 7.23D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.42D-15 1.85D-09 XBig12= 4.34D+01 1.57D+00. 51 vectors produced by pass 2 Test12= 5.42D-15 1.85D-09 XBig12= 2.14D-01 7.41D-02. 51 vectors produced by pass 3 Test12= 5.42D-15 1.85D-09 XBig12= 1.21D-04 1.43D-03. 32 vectors produced by pass 4 Test12= 5.42D-15 1.85D-09 XBig12= 9.81D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 5.42D-15 1.85D-09 XBig12= 8.25D-13 8.95D-08. 1 vectors produced by pass 6 Test12= 5.42D-15 1.85D-09 XBig12= 3.30D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.837 3.021 84.784 4.941 -7.495 70.093 98.220 0.567 165.438 17.053 -32.623 131.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.400S Sat Jan 6 09:27:36 2018 -100.69782 -18.81955 -18.77434 -13.99984 -10.04063 -9.97220 -9.96229 -9.92182 -9.91002 -9.17685 -7.00222 -6.98924 -6.98872 -1.02343 -0.94358 -0.83274 -0.79046 -0.70946 -0.67296 -0.62516 -0.54941 -0.49881 -0.48112 -0.45386 -0.43398 -0.42272 -0.41296 -0.40475 -0.37115 -0.36425 -0.34804 -0.33380 -0.32431 -0.29783 -0.28385 -0.26575 -0.24855 -0.22797 -0.20155 -0.06265 -0.04057 -0.01893 0.03040 0.06008 0.09683 0.11478 0.12270 0.12621 0.14253 0.15300 0.17369 0.17932 0.18802 0.20415 0.20698 0.24802 0.25711 0.27222 0.29094 0.33447 0.33789 0.35142 0.37140 0.38036 0.39224 0.40526 0.42870 0.45196 0.46502 0.49008 0.49628 0.50609 0.55703 0.57716 0.58885 0.60891 0.64673 0.68822 0.70149 0.71549 0.72279 0.74817 0.78686 0.81021 0.82307 0.84164 0.88644 0.93910 0.94179 0.96027 0.99351 1.01198 1.06012 1.12701 1.15790 1.20473 1.22599 1.33631 1.40232 1.61496 1.68981 5.88730 5.91041 5.91937 8.76725 22.32480 22.41575 22.57210 22.64030 22.66990 31.45257 41.44336 41.52678 217.66077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C H H H H H H H H -0.090034 -0.411565 -0.245514 -0.558628 -0.188905 -0.467212 0.189930 0.144004 -0.585829 0.278300 0.263600 0.233255 0.282209 0.292466 0.246999 0.241329 0.375596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O N C C C C C -0.090034 -0.035969 -0.245514 0.016047 0.089395 0.029643 0.189930 0.144004 -0.097501 0.00000 -8.24201150e-01 8.24976565e-02 -1.72743644e-02 7.08368921e+01 3.02056506e+00 8.47843225e+01 4.94135770e+00 -7.49548437e+00 7.00929711e+01 -9.4140 -6.6850 -2.3711 -0.0022 -0.0016 -0.0015 28.4573 40.0287 65.7246 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 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 28.3041 39.9901 65.6624 120.6850 222.7744 247.8052 272.6248 320.1770 362.4388 376.0854 466.6370 526.7461 574.8778 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