Gaussian 09 GINC-KIMIK2123 CBGUSER 000023298 EM64L-G09RevD.01 28-Apr-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 113.5019 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17656.inp" -scrdir="/scratch/" chk=000023298.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 6 7 7 7 5 3 4 5 6 8 7 9 10 11 12 13 14 15 1.7938 1.2297 1.498 1.5405 1.5263 1.0988 1.5274 1.0962 1.0965 1.0951 1.0955 1.0951 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 10 10 11 5 5 5 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 8 6 8 8 4 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 111.4159 111.6274 108.8862 107.4629 113.2531 107.7745 107.593 112.6815 109.0118 105.3646 113.0444 108.2876 108.0654 110.5735 110.7982 112.5519 107.5608 106.8818 108.2644 112.3094 110.6257 110.6507 107.537 108.1058 107.424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 1 1 1 4 4 4 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 6 8 1 7 9 1 7 9 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 118.1805 -116.0521 0.2121 66.8843 -57.2731 -176.9759 -56.4385 179.4041 59.7013 -175.3343 60.5083 -59.1945 62.5362 -178.3004 -56.9186 -172.6449 -53.4815 67.9003 -53.6446 65.5189 -173.0993 -59.5274 60.6347 179.5668 66.6151 -173.2228 -54.2907 -173.5545 -53.3924 65.5397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1897 LenP2D= 6826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.75D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00254 0.00389 0.00408 0.03201 0.04125 0.04680 0.04857 0.05601 0.05638 0.05694 0.05708 0.06929 0.10025 0.14806 0.15610 0.15748 0.15974 0.16015 0.16158 0.16496 0.17611 0.18719 0.22340 0.23605 0.28888 0.29845 0.30017 0.31720 0.33868 0.34110 0.34121 0.34185 0.34235 0.34293 0.34572 0.36348 0.43398 0.98959 RFO step: Lambda=-1.85466221D-08. 1 2 0.00076976 0.00000059 0.00000056 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 3.61169 2.39986 2.90987 2.90684 2.92145 2.10074 2.89278 2.08420 2.08495 2.08723 2.08324 2.08469 2.08213 2.09326 1.96093 1.90828 1.85873 1.88643 2.00949 1.88590 1.91175 1.93227 1.88705 1.79149 1.98857 1.90119 1.95334 1.92220 1.91444 1.93244 1.89991 1.90729 1.88693 1.93032 1.93494 1.91865 1.89566 1.89217 1.89107 2.51850 -1.58324 0.46960 1.20835 -0.92296 -3.11740 -0.88267 -3.01397 1.07477 -3.02560 1.12628 -1.06816 1.17096 -3.02151 -0.94046 -2.99410 -0.90339 1.17767 -0.86504 1.22567 -2.97646 -1.08217 1.02167 3.11213 1.07385 -3.10550 -1.01504 -3.04269 -0.93885 1.15160 0.00004 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00001 0.00011 -0.00001 -0.00018 0.00000 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00007 -0.00007 0.00028 -0.00017 0.00001 0.00004 -0.00010 -0.00009 -0.00004 -0.00011 0.00008 0.00013 0.00000 -0.00003 0.00003 0.00004 -0.00006 0.00000 0.00003 -0.00005 0.00001 0.00009 0.00001 -0.00004 -0.00002 0.00143 0.00158 0.00152 -0.00026 -0.00020 -0.00037 -0.00058 -0.00052 -0.00069 -0.00048 -0.00042 -0.00059 -0.00094 -0.00102 -0.00094 -0.00082 -0.00090 -0.00082 -0.00084 -0.00092 -0.00084 0.00007 0.00006 0.00010 -0.00002 -0.00003 0.00001 0.00022 0.00021 0.00024 0.00009 -0.00007 0.00003 -0.00007 0.00007 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00007 0.00014 -0.00003 0.00002 -0.00006 -0.00001 -0.00009 -0.00007 0.00000 0.00003 0.00003 0.00010 0.00006 -0.00002 0.00007 -0.00004 -0.00006 -0.00002 0.00008 0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00053 0.00060 0.00066 0.00002 0.00017 -0.00001 -0.00012 0.00003 -0.00015 -0.00008 0.00006 -0.00012 -0.00028 -0.00030 -0.00030 -0.00026 -0.00028 -0.00027 -0.00032 -0.00034 -0.00034 -0.00008 -0.00002 -0.00007 -0.00023 -0.00018 -0.00022 -0.00008 -0.00003 -0.00007 0.00033 -0.00007 0.00014 -0.00008 -0.00011 0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00014 0.00042 -0.00020 0.00003 -0.00002 -0.00011 -0.00018 -0.00011 -0.00011 0.00011 0.00016 0.00010 0.00003 0.00001 0.00011 -0.00010 -0.00006 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00196 0.00218 0.00217 -0.00024 -0.00004 -0.00038 -0.00070 -0.00050 -0.00084 -0.00056 -0.00036 -0.00070 -0.00122 -0.00133 -0.00124 -0.00107 -0.00118 -0.00109 -0.00116 -0.00127 -0.00118 -0.00001 0.00004 0.00003 -0.00025 -0.00021 -0.00021 0.00013 0.00018 0.00017 3.61201 2.39978 2.91000 2.90676 2.92134 2.10075 2.89270 2.08419 2.08497 2.08723 2.08323 2.08469 2.08213 2.09326 1.96088 1.90814 1.85915 1.88623 2.00952 1.88588 1.91164 1.93209 1.88694 1.79138 1.98868 1.90135 1.95344 1.92223 1.91445 1.93255 1.89980 1.90723 1.88694 1.93035 1.93495 1.91867 1.89567 1.89211 1.89105 2.52046 -1.58106 0.47177 1.20811 -0.92299 -3.11778 -0.88337 -3.01447 1.07393 -3.02616 1.12592 -1.06886 1.16974 -3.02284 -0.94170 -2.99517 -0.90457 1.17657 -0.86620 1.22441 -2.97764 -1.08217 1.02171 3.11216 1.07360 -3.10570 -1.01525 -3.04256 -0.93868 1.15177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.002888 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.601639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 6 7 7 7 5 3 4 5 6 8 7 9 10 11 12 13 14 15 1.9112 1.2699 1.5398 1.5382 1.546 1.1117 1.5308 1.1029 1.1033 1.1045 1.1024 1.1032 1.1018 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 10 10 11 5 5 5 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 8 6 8 8 4 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15 112.3533 109.3365 106.4974 108.0846 115.1353 108.054 109.5354 110.711 108.12 102.6447 113.9365 108.9304 111.9179 110.1341 109.6894 110.7207 108.8566 109.2794 108.1132 110.5989 110.8637 109.9305 108.6132 108.4134 108.3505 -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 2 2 2 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 1 1 1 4 4 4 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 8 1 7 9 1 7 9 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 144.2994 -90.7127 26.9058 69.2331 -52.8816 -178.6139 -50.5731 -172.6879 61.5799 -173.3541 64.5311 -61.2011 67.0911 -173.12 -53.8844 -171.5492 -51.7603 67.4753 -49.5632 70.2257 -170.5387 -62.0035 58.5375 178.3118 61.5272 -177.9318 -58.1575 -174.3334 -53.7924 -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 0 113.5019 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.387538 0.000000 3.259089 1.229725 0.000000 2.778916 2.258651 1.498005 0.000000 1.793838 3.351760 2.513647 1.540543 0.000000 3.189977 3.287421 2.460445 1.526302 2.561143 0.000000 2.708454 3.469034 3.006205 2.558941 1.527352 3.923839 0.000000 3.725531 2.278820 2.106975 1.098821 2.148068 2.133271 2.782483 0.000000 2.336972 4.191942 3.443005 2.152819 1.096164 2.786151 2.138398 2.447618 0.000000 4.226140 3.251781 2.732032 2.169844 3.505562 1.096526 4.721008 2.431170 3.748926 0.000000 3.453139 4.189635 3.423134 2.171595 2.773827 1.095099 4.207328 2.511306 2.551745 1.768111 0.000000 2.875894 3.756033 2.716314 2.193647 2.911278 1.095450 4.315960 3.068611 3.267073 1.760689 1.775158 0.000000 2.923701 3.161672 2.765320 2.894595 2.191356 4.303327 1.095136 3.251353 3.069682 5.014914 4.813532 4.547807 0.000000 2.908787 4.557259 4.039951 3.504482 2.170924 4.723973 1.095858 3.745640 2.437324 5.616679 4.846135 5.032384 1.767334 0.000000 3.693599 3.395363 3.287502 2.774427 2.170757 4.206403 1.095216 2.549582 2.516001 4.841571 4.431527 4.823496 1.773221 1.766121 0.000000 2.8758225 1.5709198 1.2737853 -9.90629 -9.90406 -9.17455 -7.00001 -6.98648 -6.98619 -1.09361 -0.82024 -0.74983 -0.68235 -0.63953 -0.58698 -0.51660 -0.46375 -0.44941 -0.42826 -0.40988 -0.39534 -0.37300 -0.36092 -0.35581 -0.33981 -0.32877 -0.31521 -0.26224 -0.25844 -0.18240 -0.14404 -0.00064 0.07927 0.08312 0.11287 0.11706 0.12470 0.14327 0.14592 0.16545 0.17567 0.18073 0.18644 0.19657 0.23160 0.24163 0.25499 0.27653 0.29850 0.31557 0.34643 0.38248 0.38468 0.39669 0.40852 0.45356 0.49358 0.50431 0.54436 0.59272 0.62030 0.63080 0.67954 0.69527 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22406 0.97382 1.01196 1.08014 0.93048 1.79750 1.80083 1.79030 0.22777 0.22757 0.22829 0.85634 0.89796 0.76604 0.86089 0.91926 0.66874 1.13270 0.85890 0.99511 0.91047 0.98704 0.92414 1.39642 0.25112 0.27588 0.43428 1.16038 0.82964 0.95499 0.86161 0.80605 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4.559946 0.000000 3.299287 1.269949 0.000000 2.845760 2.339078 1.539835 0.000000 1.911222 3.559050 2.511141 1.538233 0.000000 3.196589 3.111380 2.472470 1.545965 2.603144 0.000000 2.795699 3.827747 2.956291 2.572981 1.530795 3.966189 0.000000 3.822741 2.426835 2.160931 1.111662 2.159133 2.185214 2.841135 0.000000 2.406667 4.404022 3.466793 2.164106 1.102912 2.858956 2.195491 2.482582 0.000000 4.249683 2.952473 2.765153 2.186676 3.538072 1.103310 4.756615 2.457890 3.808658 0.000000 3.402683 4.096122 3.443521 2.181876 2.800088 1.104517 4.272248 2.585575 2.613226 1.795820 0.000000 2.824249 3.487839 2.660995 2.193464 2.933805 1.102401 4.292975 3.101212 3.331314 1.798821 1.786715 0.000000 2.986904 3.465784 2.621272 2.850551 2.179125 4.250646 1.103170 3.256416 3.106100 4.953980 4.791057 4.413880 0.000000 2.957298 4.913579 3.981017 3.523998 2.181450 4.777358 1.101817 3.822381 2.512787 5.666480 4.926748 5.012853 1.790781 0.000000 3.798602 3.829899 3.278271 2.815977 2.174025 4.298149 1.107706 2.633722 2.578130 4.923426 4.560893 4.852314 1.793314 1.791508 0.000000 2.8886359 1.4638556 1.2168499 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1893 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.32D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.558068330880 -746.612810055700 -0.054741724821 -746.644259712321 -0.031449656620 -746.330340585649 0.313919126672 -746.685109881307 -0.354769295658 -746.716100280758 -0.030990399451 -746.716219094471 -0.000118813713 -746.716236580357 -0.000017485886 -746.716237394419 -0.000000814061 -746.716365695157 -0.000128300739 -746.716365732206 -0.000000037049 -746.716365640533 0.000000091673 -746.716365767020 -0.000000126487 -746.716365769773 -0.000000002753 -746.716365769862 -0.000000000089 -746.716365769859 0.000000000003 -746.716365769864 -0.000000000005 -746.716365770 17 7.445451214310e+02 -2.514183040819e+03 6.471710665671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932301. IVT= 46404 IEndB= 46404 NGot= 4160749568 MDV= 4150732820 LenX= 4150732820 LenY= 4150723543 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59464192e-01 2.73041621e-01 -1.19449606e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.018211132 0.014950105 0.030093736 0.045760428 -0.033995038 -0.012314716 -0.035032718 0.024657835 0.024022836 -0.010869353 0.011191159 -0.011914315 0.013488740 -0.018060623 -0.022394512 0.005025398 0.007796191 0.006216786 -0.001491708 -0.003598189 0.000498359 0.000633302 -0.006142146 -0.007495929 0.000710519 0.005112856 -0.004261543 0.005498806 0.000598707 -0.001717102 -0.004348335 0.000912669 -0.004442766 -0.003517198 -0.000119631 0.004598862 0.002733665 -0.001002806 0.004884047 -0.004874609 -0.000248688 -0.000018292 0.004494195 -0.002052402 -0.005755449 0.045760428 0.014274274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.725039131376 -746.725065933882 -0.000026802506 -746.725063588511 0.000002345371 -746.725073082102 -0.000009493592 -746.725073135950 -0.000000053848 -746.725073232968 -0.000000097018 -746.725073238074 -0.000000005106 -746.725073238132 -0.000000000057 -746.725073238132 0.000000000000 -746.725073238130 0.000000000002 -746.725073238 10 7.440887186703e+02 -2.499458458008e+03 6.401948933906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932301. IVT= 46404 IEndB= 46404 NGot= 4160749568 MDV= 4150732820 LenX= 4150732820 LenY= 4150723543 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= 4465 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 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 -100.687237 -18.830396 -14.115902 -9.981259 -9.957516 -9.912917 -9.909775 -9.166006 -6.991580 -6.978335 -6.978015 -1.062731 -0.800694 -0.735846 -0.681810 -0.638126 -0.588975 -0.515520 -0.458828 -0.441116 -0.423303 -0.402251 -0.392100 -0.359713 -0.359473 -0.355161 -0.338547 -0.329211 -0.316693 -0.257772 -0.254884 -0.188905 -0.153833 -0.037776 0.070508 0.079946 0.098236 0.107271 0.122226 0.137629 0.138059 0.164803 0.169522 0.176827 0.184245 0.185253 0.215537 0.241695 0.252711 0.272554 0.281707 0.310105 0.335274 0.370490 0.387726 0.392447 0.404182 0.445207 0.475693 0.509441 0.531759 0.582605 0.616031 0.634523 0.667207 0.711068 0.727274 0.755179 0.799831 0.839815 0.916060 0.938666 0.995888 1.021742 1.070581 1.079675 1.097207 1.127160 1.153027 1.169082 1.276812 1.312091 1.578934 5.906293 5.932546 5.935306 8.680847 22.434167 22.567914 22.610029 22.617608 31.327568 41.420310 217.554884 137.017088 29.117040 22.048314 15.959605 15.956314 15.956502 15.956369 21.398191 20.479842 20.496939 20.497525 2.627777 1.806762 2.380082 1.864952 1.945850 1.613447 1.786444 1.542018 1.400406 1.358240 1.310806 1.550004 1.444483 1.578846 1.357420 1.367408 1.430155 1.709261 2.331302 2.333721 2.421247 2.494051 2.434890 1.470738 1.203753 1.522589 1.357807 1.220299 1.348594 1.258442 1.151658 1.349066 1.152063 1.315840 1.222429 1.995478 1.346202 1.433711 1.428254 1.725731 1.872180 2.350661 1.662673 2.142617 2.238522 2.252348 1.969773 1.962925 1.923843 2.390882 2.521089 2.805321 2.381788 2.500433 2.462325 3.210312 3.174180 2.452972 2.998825 3.223250 3.105001 3.220784 2.987482 2.627076 2.581033 2.577753 2.976758 2.806401 2.637842 3.470109 2.897196 4.862311 16.525946 16.554085 16.532206 34.764223 57.417544 57.408171 57.385692 57.373735 80.073445 105.848451 561.733213 7.440887186703D+02 PT465.900S 2017-04-28T01:28:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.005749 -0.166052 0.070194 -0.105519 -0.390916 -0.700264 -0.657266 0.243264 0.281282 0.234105 0.224731 0.257187 0.252361 0.243122 0.219520 0.00000 -9.91292 -9.90978 -9.16601 -6.99158 -6.97833 -6.97802 -1.06273 -0.80069 -0.73585 -0.68181 -0.63813 -0.58897 -0.51552 -0.45883 -0.44112 -0.42330 -0.40225 -0.39210 -0.35971 -0.35947 -0.35516 -0.33855 -0.32921 -0.31669 -0.25777 -0.25488 -0.18891 -0.15383 -0.03778 0.07051 0.07995 0.09824 0.10727 0.12223 0.13763 0.13806 0.16480 0.16952 0.17683 0.18425 0.18525 0.21554 0.24169 0.25271 0.27255 0.28171 0.31010 0.33527 0.37049 0.38773 0.39245 0.40418 0.44521 0.47569 0.50944 0.53176 0.58260 0.61603 0.63452 0.66721 0.71107 0.72727 0.75518 0.79983 0.83981 0.91606 0.93867 0.99589 1.02174 1.07058 1.07968 1.09721 1.12716 1.15303 1.16908 1.27681 1.31209 1.57893 5.90629 5.93255 5.93531 8.68085 22.43417 22.56791 22.61003 22.61761 31.32757 41.42031 217.55488 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 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 -100.68724 -18.83040 -14.11590 -9.98126 -9.95752 -9.91292 -9.90978 -9.16601 -6.99158 -6.97833 -6.97802 -1.06273 -0.80069 -0.73585 -0.68181 -0.63813 -0.58897 -0.51552 -0.45883 -0.44112 -0.42330 -0.40225 -0.39210 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0.00524 0.00007 0.00021 0.00000 0.00000 -0.00016 0.00032 0.00354 0.00200 -0.00062 -0.00093 -0.00072 -0.00034 -0.00341 0.00618 -0.00811 0.00971 0.02107 0.03710 -0.03124 -0.01314 0.04248 -0.11259 0.02270 0.01009 0.01553 0.07500 -0.11492 -0.04151 0.08141 -0.04833 -0.10086 -0.01804 0.02306 0.11524 -0.34216 -0.30852 -0.71300 0.12280 -0.02227 -1.13935 0.07283 -1.13935 -0.50295 0.47344 0.13261 1.46090 0.08484 -0.34054 0.57933 0.28532 -0.14877 -0.11580 0.27533 0.11613 -0.18993 0.10449 0.21738 0.37136 0.31773 0.68077 0.01703 0.37862 -0.21449 -0.16364 -0.30401 -0.71252 -0.27737 -0.28568 0.41409 0.77019 -1.38124 -0.28840 0.38989 0.68497 -1.24016 -0.03717 -1.45787 -0.95322 0.44843 0.21563 0.41248 -0.01702 -0.25607 -0.04015 0.11924 0.05399 -0.13608 -0.05667 0.07522 -0.11726 -0.02581 0.00289 -0.01706 -0.02708 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22404 0.97407 1.01222 1.08013 0.93528 1.79745 1.79992 1.79002 0.22822 0.22800 0.22884 0.85022 0.88199 0.75596 0.89465 0.93034 0.71348 1.13277 0.85885 0.99827 0.92544 0.97672 0.92964 1.36928 0.20391 0.33718 0.44840 1.16053 0.82954 0.96278 0.88113 0.86690 0.69796 1.09251 0.00418 0.18254 0.25525 1.17443 0.81398 0.74587 0.55127 0.86321 0.87474 0.84530 0.04810 0.06254 0.12474 1.17455 0.81400 0.73145 0.72366 0.85146 0.88715 0.78517 0.11854 0.10481 0.14893 1.17423 0.81435 0.72606 0.70112 0.93852 0.82815 0.94693 0.21611 0.10699 0.22689 1.17423 0.81435 0.72561 0.68416 0.94131 0.84086 0.93540 0.22832 0.08838 0.21655 0.50753 0.24252 0.51209 0.21496 0.50857 0.25454 0.50682 0.26855 0.50411 0.23955 0.50520 0.23618 0.50819 0.24739 0.50638 0.28260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.068646 -0.180471 0.066689 -0.104172 -0.339723 -0.679341 -0.649172 0.249950 0.272957 0.236887 0.224634 0.256340 0.258621 0.244423 0.211025 0.00000 -3.07335807e-01 1.49738192e-01 -1.29720845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7812 0.3806 -3.2972 3.4098 -56.8162 -46.5643 -49.5804 4.4207 1.2655 0.2990 -5.8292 4.4226 1.4065 4.4207 1.2655 0.2990 38.6477 -18.3873 -14.0480 15.8564 -3.9669 -10.3208 13.9719 -4.4769 -4.6131 1.6571 -773.5455 -399.3743 -197.7881 24.3702 35.4476 1.9720 -16.1378 30.4339 -11.7781 -185.7250 -153.8513 -95.7074 -2.1688 11.0113 -3.0873 0 -746.7250732 5.543E-9 2.693E-5 -4.3338576,3.2881294,1.0457281,3.2867043,0.9408841,0.222284 C01 [X(C4H8Cl1N1O1)] -0.3073358 0.1497382 -1.2972085 @ -0.000022727 -0.000000271 0.000036427 -0.000073155 0.000035286 0.000020040 0.000071027 -0.000026549 -0.000030299 0.000010042 0.000044905 0.000043263 0.000039334 -0.000045496 -0.000056325 -0.000041534 -0.000027191 -0.000015925 0.000006811 0.000015325 0.000000483 0.000002360 0.000006637 -0.000007636 -0.000003901 -0.000005336 0.000004443 -0.000012602 0.000021753 0.000015377 -0.000012286 0.000006343 0.000006830 -0.000015440 0.000010340 0.000009869 0.000015939 -0.000013779 -0.000009647 0.000015539 -0.000015800 -0.000010065 0.000020591 -0.000006167 -0.000006834 113.5019 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000023298 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 113.5019 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18740.inp" -scrdir="/scratch/" chk=000023298-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 2 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 (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| 0.000100 0.000039 0.006286 0.002603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.315200e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 368.4497540483 94 212 94 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.559946 0.000000 3.299287 1.269949 0.000000 2.845761 2.339078 1.539835 0.000000 1.911223 3.559050 2.511142 1.538234 0.000000 3.196590 3.111380 2.472470 1.545965 2.603145 0.000000 2.795700 3.827747 2.956291 2.572981 1.530794 3.966189 0.000000 3.822741 2.426835 2.160931 1.111661 2.159132 2.185213 2.841135 0.000000 2.406668 4.404022 3.466793 2.164106 1.102912 2.858955 2.195491 2.482581 0.000000 4.249683 2.952473 2.765153 2.186676 3.538072 1.103310 4.756615 2.457890 3.808658 0.000000 3.402684 4.096123 3.443522 2.181876 2.800089 1.104517 4.272248 2.585575 2.613226 1.795821 0.000000 2.824249 3.487839 2.660995 2.193464 2.933805 1.102401 4.292974 3.101212 3.331313 1.798822 1.786715 0.000000 2.986904 3.465784 2.621273 2.850551 2.179125 4.250646 1.103169 3.256416 3.106100 4.953980 4.791058 4.413880 0.000000 2.957298 4.913579 3.981018 3.523999 2.181449 4.777358 1.101817 3.822380 2.512787 5.666480 4.926748 5.012852 1.790782 0.000000 3.798602 3.829899 3.278272 2.815978 2.174024 4.298149 1.107705 2.633722 2.578130 4.923426 4.560894 4.852314 1.793313 1.791508 0.000000 C4H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5019 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:6.2,7.1/rA:15ClO1N2CCCCHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 2.8886351 1.4638554 1.2168499 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= 1953 NPrTT= 9486 LenC2= 1893 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.32D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.566627332519 -746.617138132413 -0.050510799894 -746.624436470082 -0.007298337669 -746.398487215718 0.225949254364 -746.707651318473 -0.309164102755 -746.724649251066 -0.016997932592 -746.724972014621 -0.000322763555 -746.724982756316 -0.000010741695 -746.724984927954 -0.000002171638 -746.725100610844 -0.000115682890 -746.725100684065 -0.000000073221 -746.725100554832 0.000000129233 -746.725100750333 -0.000000195501 -746.725100766101 -0.000000015768 -746.725100766357 -0.000000000255 -746.725100766387 -0.000000000030 -746.725100766385 0.000000000002 -746.725100766 17 7.440886342300e+02 -2.499458363896e+03 6.401948748511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932457. IVT= 46560 IEndB= 46560 NGot= 4160749568 MDV= 4150732664 LenX= 4150732664 LenY= 4150723387 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10923026. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 1.01D+02 3.35D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 1.10D+02 3.66D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 4.01D-01 7.57D-02. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 1.96D-04 1.56D-03. 25 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 5.78D-09 8.94D-06. 3 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 4.19D-13 8.63D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.629 5.240 61.593 2.221 1.774 54.954 130.678 23.001 93.094 7.431 6.558 96.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT182.800S 2017-04-28T01:28:39.000+02:00 -100.68723 -18.83040 -14.11591 -9.98126 -9.95752 -9.91292 -9.90977 -9.16600 -6.99158 -6.97833 -6.97801 -1.06273 -0.80070 -0.73585 -0.68181 -0.63813 -0.58898 -0.51552 -0.45883 -0.44112 -0.42331 -0.40225 -0.39210 -0.35971 -0.35947 -0.35516 -0.33855 -0.32921 -0.31669 -0.25777 -0.25489 -0.18891 -0.15383 -0.03778 0.07050 0.07994 0.09823 0.10727 0.12223 0.13762 0.13806 0.16480 0.16953 0.17683 0.18425 0.18525 0.21553 0.24169 0.25271 0.27255 0.28170 0.31010 0.33527 0.37048 0.38772 0.39244 0.40417 0.44519 0.47569 0.50942 0.53174 0.58262 0.61605 0.63455 0.66721 0.71107 0.72728 0.75520 0.79983 0.83981 0.91607 0.93865 0.99589 1.02174 1.07058 1.07967 1.09721 1.12717 1.15302 1.16909 1.27681 1.31208 1.57892 5.90628 5.93258 5.93530 8.68086 22.43416 22.56791 22.61003 22.61760 31.32756 41.42031 217.55489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C H H H H H H H H -0.068607 -0.180476 0.066718 -0.104252 -0.339805 -0.679322 -0.649115 0.249967 0.272984 0.236883 0.224642 0.256345 0.258610 0.244411 0.211017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O N C C C C -0.068607 -0.180476 0.066718 0.145715 -0.066821 0.038548 0.064923 0.00000 -1.56117936e-01 3.40547955e-02 1.33199406e+00 7.16290894e+01 5.23971608e+00 6.15933053e+01 2.22054130e+00 1.77356986e+00 5.49537633e+01 -7.9461 -0.0040 -0.0033 -0.0030 7.7537 10.3476 38.4046 73.5229 181.4312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3928 73.5179 181.4293 192.9567 220.0587 243.1806 296.1271 322.1183 404.1003 455.3208 558.2790 585.6422 787.6986 852.9850 972.7595 1003.8178 1022.4170 1060.9926 1117.8826 1129.1350 1218.6347 1243.3349 1304.3363 1310.7400 1379.0996 1391.9798 1412.9044 1458.4838 1464.1029 1472.9393 1476.0444 2966.6171 2985.1607 2996.9828 3060.0620 3082.4774 3097.3353 3113.0183 3115.3844 6.6151 5.8232 3.7435 1.7329 1.7094 1.0629 3.1934 3.6902 5.1695 3.3451 4.7184 4.2762 2.5101 2.0681 1.4220 2.0998 1.5072 1.9482 2.5630 1.5216 1.3485 1.2417 1.4617 1.4852 1.3457 1.2231 4.7489 1.0431 1.0641 1.0536 1.0487 1.0818 1.0396 1.0353 1.0881 1.0944 1.0999 1.1008 1.1009 0.0057 0.0185 0.0726 0.0380 0.0488 0.0370 0.1650 0.2256 0.4974 0.4086 0.8664 0.8641 0.9176 0.8866 0.7928 1.2466 0.9282 1.2921 1.8871 1.1430 1.1799 1.1309 1.4652 1.5034 1.5080 1.3963 5.5856 1.3073 1.3439 1.3467 1.3461 5.6096 5.4582 5.4787 6.0030 6.1268 6.2170 6.2855 6.2956 0.8695 1.7288 0.0719 1.8898 2.0607 0.3225 1.0658 5.8776 5.6458 2.2204 4.4318 24.8185 32.7721 12.2984 16.0838 2.4232 22.0453 0.2030 7.5185 16.4795 16.5265 0.9690 19.1699 0.9363 18.5990 19.9150 56.0956 12.0808 18.7269 13.7775 10.7241 10.6308 17.9332 13.1060 7.9472 18.1499 15.5026 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