Gaussian 09 GINC-KIMIK2103 CBGUSER 000154800 EM64L-G09RevD.01 1-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 247.87099999999998 0 1 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7160.inp" -scrdir="/scratch/" chk=000154800.chk nprocshared=8 mem=21GB #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 000154800 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 16 16 14 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 7 8 8 9 9 8 8 12 12 10 11 10 11 13 9 10 11 12 1.764 1.764 1.7409 1.7409 1.2244 1.2184 1.3775 1.3696 1.0141 1.4948 1.5128 1.4817 1.3367 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 10 10 11 1 1 1 2 2 9 8 8 11 5 5 7 6 6 7 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 2 9 10 9 10 10 11 12 12 7 8 8 7 9 9 4 9 9 114.3607 122.7605 122.8788 112.2887 112.6417 108.3179 112.6412 108.3189 101.9455 109.6863 128.8358 121.4778 125.8894 125.4497 108.6609 128.3157 126.3379 105.3465 116.0043 122.0022 121.9936 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 11 11 13 13 10 10 13 13 1 1 2 2 10 10 1 1 2 2 9 9 8 8 12 12 8 8 11 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 5 8 5 8 6 9 6 9 11 12 11 12 11 12 5 7 5 7 5 7 6 7 6 7 3 4 3 4 -179.9558 0.0617 -0.0079 -179.9904 179.9501 -0.0295 0.0022 -179.9774 -115.822 64.1815 115.9173 -64.0792 0.0472 -179.9493 -61.0645 118.9181 60.9719 -119.0455 179.9537 -0.0638 -179.995 -0.0149 0.0018 179.9819 -0.0008 179.9881 -179.9969 -0.008 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 72 100 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19557 LenC2= 3562 LenP2D= 11385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01115 0.01417 0.01496 0.01761 0.02042 0.02925 0.02926 0.07725 0.09621 0.14695 0.15091 0.15776 0.20749 0.23584 0.24950 0.25000 0.25000 0.25271 0.26205 0.28680 0.29171 0.30918 0.31249 0.32195 0.33450 0.45126 0.45956 0.47028 0.49255 0.62929 0.92314 0.95005 RFO step: Lambda=-7.66398674D-05 EMin= 8.31474356D-03 1 2 3 0.00303003 0.00000670 0.00000000 0.00000674 0.00000381 0.00000381 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.53698 3.53682 3.38543 3.36693 2.35035 2.36343 2.64893 2.68398 1.93468 2.86209 2.95776 2.84936 2.57513 2.01974 2.13372 2.12973 1.91307 1.97183 1.88288 1.97201 1.88299 1.83538 1.88400 2.21702 2.18217 2.21368 2.23014 1.83936 2.16876 2.26811 1.84631 1.98785 2.13357 2.16176 -3.14148 0.00042 -0.00013 -3.14142 3.14124 -0.00008 -0.00011 -3.14143 -2.04870 1.09282 2.05001 -1.09165 0.00054 -3.14112 -1.03311 2.10817 1.03231 -2.10959 3.14133 -0.00057 3.14157 -0.00031 0.00005 3.14135 0.00009 3.14137 -3.14158 -0.00030 0.00050 0.00050 -0.00154 -0.00069 -0.00208 -0.00185 -0.00044 -0.00058 -0.00033 -0.00211 -0.00177 -0.00113 0.00038 -0.00045 0.00059 -0.00014 -0.00034 0.00040 -0.00050 0.00041 -0.00050 0.00046 0.00005 0.00096 -0.00101 0.00011 -0.00005 -0.00006 -0.00004 0.00005 -0.00001 -0.00035 0.00074 -0.00039 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 0.00010 -0.00011 -0.00011 -0.00001 -0.00001 0.00046 0.00047 -0.00047 -0.00046 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00015 0.00014 -0.00065 -0.00007 -0.00049 -0.00033 -0.00028 -0.00028 -0.00011 -0.00240 -0.00083 -0.00073 -0.00076 -0.00044 0.00064 -0.00020 -0.00081 -0.00057 0.00098 -0.00058 0.00098 0.00025 0.00038 -0.00112 0.00074 0.00003 0.00001 -0.00004 -0.00016 0.00030 -0.00014 0.00053 -0.00108 0.00055 -0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00100 -0.00100 0.00107 0.00108 0.00004 0.00004 -0.00001 -0.00006 0.00008 0.00003 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00005 -0.00001 0.00344 0.00345 -0.00470 -0.00175 -0.00214 -0.00168 -0.00052 -0.00034 -0.00065 -0.00678 -0.00548 -0.00274 0.00134 -0.00161 0.00317 -0.00156 -0.00402 0.00360 -0.00326 0.00369 -0.00324 0.00285 -0.00070 0.00354 -0.00284 0.00065 0.00016 -0.00082 -0.00119 0.00091 0.00028 -0.00223 0.00282 -0.00059 0.00053 -0.00034 0.00065 -0.00021 0.00070 -0.00013 0.00057 -0.00026 -0.00046 -0.00047 -0.00095 -0.00097 -0.00074 -0.00076 0.00386 0.00473 -0.00441 -0.00353 -0.00022 0.00065 -0.00034 0.00056 -0.00032 0.00058 -0.00050 0.00038 -0.00052 0.00036 0.00359 0.00359 -0.00535 -0.00182 -0.00264 -0.00201 -0.00080 -0.00062 -0.00077 -0.00918 -0.00630 -0.00348 0.00057 -0.00206 0.00382 -0.00176 -0.00485 0.00303 -0.00229 0.00310 -0.00227 0.00310 -0.00033 0.00243 -0.00210 0.00069 0.00017 -0.00085 -0.00135 0.00121 0.00014 -0.00169 0.00173 -0.00004 0.00048 -0.00033 0.00061 -0.00020 0.00067 -0.00011 0.00053 -0.00025 -0.00146 -0.00147 0.00012 0.00011 -0.00071 -0.00072 0.00385 0.00467 -0.00432 -0.00350 -0.00019 0.00063 -0.00032 0.00053 -0.00031 0.00053 -0.00045 0.00036 -0.00046 0.00034 3.54057 3.54041 3.38008 3.36511 2.34772 2.36142 2.64813 2.68336 1.93392 2.85291 2.95145 2.84588 2.57570 2.01768 2.13754 2.12797 1.90822 1.97486 1.88058 1.97511 1.88072 1.83847 1.88367 2.21944 2.18007 2.21437 2.23031 1.83851 2.16741 2.26932 1.84645 1.98616 2.13531 2.16171 -3.14100 0.00008 0.00049 3.14157 -3.14127 -0.00019 0.00043 3.14151 -2.05017 1.09135 2.05013 -1.09154 -0.00017 3.14135 -1.02927 2.11284 1.02799 -2.11309 3.14114 0.00006 3.14125 0.00022 -0.00026 -3.14130 -0.00037 -3.14146 3.14114 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002111 0.000650 0.009661 0.003032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.179458e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 7 8 8 9 9 8 8 12 12 10 11 10 11 13 9 10 11 12 1.8717 1.8716 1.7915 1.7817 1.2438 1.2507 1.4018 1.4203 1.0238 1.5146 1.5652 1.5078 1.3627 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0015|-DE/DX = -0.0007|-DE/DX = -0.0021|-DE/DX = -0.0019|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = -0.0018|-DE/DX = -0.0011|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 10 10 11 1 1 1 2 2 9 8 8 11 5 5 7 6 6 7 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 2 9 10 9 10 10 11 12 12 7 8 8 7 9 9 4 9 9 115.7224 122.2533 122.0243 109.6108 112.9773 107.881 112.9881 107.8871 105.1592 107.945 127.0256 125.0294 126.8347 127.7778 105.3876 124.261 129.9533 105.7858 113.8956 122.2448 123.8596 -DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 11 11 13 13 10 10 13 13 1 1 2 2 10 10 1 1 2 2 9 9 8 8 12 12 8 8 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 5 8 5 8 6 9 6 9 11 12 11 12 11 12 5 7 5 7 5 7 6 7 6 7 3 4 3 -179.9934 0.0239 -0.0073 180.0099 -180.02 -0.0045 -0.006 180.0094 -117.3821 62.614 117.4568 -62.547 0.0308 180.027 -59.193 120.7895 59.1468 -120.8706 179.9847 -0.0327 179.9988 -0.0178 0.0026 -180.014 0.005 -180.0125 180.0005 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-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 0 247.87099999999998 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; 0.000000 2.929801 0.000000 3.465845 3.463820 0.000000 4.963712 4.963072 2.952856 0.000000 3.145820 3.145085 5.646596 6.170452 0.000000 4.787015 4.787833 4.645830 2.730778 4.602638 0.000000 3.593171 3.594358 4.947614 4.388832 2.318184 2.330169 0.000000 1.764003 1.763990 3.211928 4.146319 2.436382 3.610562 2.349350 0.000000 2.715949 2.715931 2.698949 2.698840 3.530326 2.412374 2.268373 1.494813 0.000000 2.660356 2.660363 4.653796 4.948944 1.224363 3.484438 1.377502 1.512754 2.336447 0.000000 3.704146 3.705048 4.087445 3.040299 3.477416 1.218424 1.369622 2.433558 1.481714 2.308634 0.000000 3.366194 3.365366 1.740931 1.740932 4.823119 2.906023 3.538137 2.554888 1.336748 3.654998 2.459851 0.000000 4.462890 4.464126 5.941745 5.114537 2.647685 2.677607 1.014137 3.321995 3.247732 2.106626 2.100570 4.468469 0.000000 0.7776589 0.5147770 0.3795697 -18.79024 -14.09004 -10.06035 -10.05990 -10.05681 -10.05669 -9.97658 -9.24152 -9.23539 -9.21997 -9.21994 -7.06747 -7.06166 -7.05365 -7.05236 -7.04772 -7.04631 -7.04628 -7.04567 -7.03164 -7.03161 -7.03085 -7.03083 -1.04034 -1.01867 -0.93966 -0.90268 -0.87970 -0.81265 -0.79741 -0.76226 -0.68636 -0.64582 -0.59065 -0.55208 -0.51607 -0.48981 -0.47686 -0.46660 -0.43860 -0.43104 -0.41442 -0.41376 -0.40193 -0.37983 -0.34203 -0.32510 -0.32507 -0.30577 -0.30534 -0.29810 -0.29641 -0.28952 -0.26732 -0.26664 -0.24409 -0.12646 -0.10918 -0.06461 -0.05115 -0.01632 0.00450 0.04111 0.05409 0.10617 0.13207 0.14725 0.17450 0.19657 0.21727 0.22788 0.25100 0.27502 0.28941 0.29579 0.31027 0.32172 0.33942 0.36987 0.37528 0.38081 0.41172 0.42431 0.42775 0.43805 0.46013 0.48623 0.50398 0.54131 0.56123 0.57778 0.61821 0.62087 0.62378 0.64230 0.64394 0.65766 0.66150 0.67500 0.70391 0.70859 0.72781 0.74901 0.75217 0.78191 0.79158 0.79464 0.81970 0.85643 0.89846 0.91115 0.92403 0.97547 0.98259 1.06345 1.10068 1.14590 1.20417 1.34148 1.63724 1.64765 5.79957 5.81066 5.83349 5.84128 5.85576 5.86478 5.86853 5.87681 5.88831 5.89387 5.89661 5.94554 8.67546 8.74407 8.74441 8.88906 22.23601 22.39993 22.48479 22.56068 22.66549 31.42319 41.50393 41.51549 217.57068 217.63922 217.64309 217.81328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S 0.74386 1.22398 0.97481 1.01041 1.09242 0.91821 1.80352 1.79669 1.78765 0.22687 0.22740 0.22833 0.93796 0.85130 0.73418 0.93161 0.78019 0.57508 0.74386 1.22398 0.97481 1.01041 1.09241 0.91820 1.80353 1.79667 1.78767 0.22687 0.22740 0.22833 0.93800 0.85098 0.73447 0.93166 0.77969 0.57550 0.74387 1.22396 0.97522 1.00916 1.10497 0.90252 1.80349 1.78216 1.80167 0.22635 0.22845 0.22715 0.94306 0.66704 0.91213 0.90389 0.48708 0.92061 0.74387 1.22395 0.97538 1.00880 1.11001 0.89739 1.78910 1.79669 1.80134 0.22780 0.22696 0.22724 0.75722 0.85537 0.90721 0.62411 0.74282 0.91851 1.13252 0.85913 0.98176 0.83610 1.06435 1.32643 0.99370 0.18944 0.41974 0.33315 1.13249 0.85915 0.97736 0.84719 1.19664 1.19341 1.00466 0.30883 0.30077 0.34957 1.15912 0.83104 0.83841 0.68762 1.00412 1.00991 1.14072 0.06401 0.15848 0.44716 1.17432 0.81375 0.69309 1.07654 0.93469 0.86701 0.79597 0.19392 0.18088 0.13985 1.17421 0.81406 0.74749 0.21108 0.89357 0.89420 0.86427 -0.43565 -0.13061 0.19487 1.17444 0.81408 0.79301 0.11322 0.89641 0.87174 0.75559 0.03824 0.10700 0.15494 1.17440 0.81406 0.79538 0.12819 0.86272 0.92485 0.76641 0.10253 0.14842 0.15706 1.17443 0.81389 0.73453 0.94695 0.90897 0.80624 0.84178 0.09154 0.07294 0.25773 0.48208 0.14629 1.0855 0.4901 0.0010 1.1910 -103.8019 -93.7650 -92.9434 -8.4342 -0.0080 -0.0005 -6.9651 3.0717 3.8934 -8.4342 -0.0080 -0.0005 -14.7841 95.2487 -0.0201 -39.7249 37.9900 0.0174 -22.2969 31.5906 -0.0158 -0.0005 -2034.4250 -1242.8446 -393.6713 1.9995 0.0112 -86.1903 0.0232 0.1073 -0.0076 -512.4219 -386.2958 -268.1483 -0.0019 0.0385 3.1104 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87099999999998 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; 0.000000 3.059015 0.000000 3.484049 3.482688 0.000000 5.084542 5.084222 2.994964 0.000000 3.281170 3.280891 5.762247 6.406086 0.000000 4.957754 4.958645 4.883015 3.052717 4.696827 0.000000 3.711249 3.712054 5.067711 4.617195 2.366907 2.362512 0.000000 1.871689 1.871604 3.245012 4.231444 2.526222 3.670569 2.361998 0.000000 2.830245 2.830344 2.769731 2.781529 3.659667 2.501928 2.335797 1.514552 0.000000 2.784235 2.784271 4.766748 5.168413 1.243754 3.569586 1.401754 1.565178 2.446110 0.000000 3.826694 3.827513 4.207112 3.230167 3.579726 1.250673 1.420302 2.444296 1.507815 2.389630 0.000000 3.439083 3.438700 1.791492 1.781703 4.961812 3.097124 3.650519 2.576129 1.362700 3.779533 2.547398 0.000000 4.592116 4.593038 6.072949 5.360945 2.696871 2.672420 1.023791 3.350506 3.318200 2.131850 2.146522 4.588835 0.000000 0.7217011 0.4874214 0.3584555 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= 151 151 151 151 151 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19557 LenC2= 3527 LenP2D= 11208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.69D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2235.43560228206 -2234.31491950878 1.120682773282 -2235.18387941028 -0.868959901500 -2235.68241174367 -0.498532333386 -2235.66333079524 0.019080948427 -2235.69574282670 -0.032412031462 -2235.71668599311 -0.020943166403 -2235.71701542742 -0.000329434316 -2235.71706959353 -0.000054166108 -2235.71708029232 -0.000010698791 -2235.71708147771 -0.000001185384 -2235.71729156098 -0.000210083273 -2235.71729187521 -0.000000314230 -2235.71729179464 0.000000080572 -2235.71729190389 -0.000000109252 -2235.71729191070 -0.000000006814 -2235.71729191090 -0.000000000196 -2235.71729191106 -0.000000000166 -2235.71729191106 0.000000000000 -2235.71729191105 0.000000000012 -2235.71729191 20 2.230039168916e+03 -7.616561819979e+03 1.991652156951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181820. IVT= 91880 IEndB= 91880 NGot= 2818572288 MDV= 2747252329 LenX= 2747252329 LenY= 2747228172 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27071906e-01 1.92818224e-01 4.12490708e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 8 8 7 6 6 6 6 6 1 -0.006956323 -0.026644261 0.037313064 -0.006954232 -0.026694796 -0.037271863 0.006418470 -0.022685762 0.000007372 0.024695405 0.002340378 -0.000004169 -0.035322544 -0.001318058 -0.000036053 0.022098399 0.048751516 0.000014690 -0.018297437 0.017894910 -0.000013386 0.024364796 0.031705692 -0.000062358 -0.001749372 0.000086654 0.000029780 -0.012206181 0.003366653 0.000045009 0.004039585 -0.031244821 -0.000017118 0.004716292 -0.001349847 -0.000006166 -0.004846858 0.005791741 0.000001197 0.048751516 0.018311665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2235.73918452216 -2235.73951380212 -0.000329279958 -2235.73937723071 0.000136571408 -2235.73961126683 -0.000234036120 -2235.73962897336 -0.000017706527 -2235.73962984129 -0.000000867933 -2235.73979396558 -0.000164124283 -2235.73979416440 -0.000000198823 -2235.73979375724 0.000000407163 -2235.73979429105 -0.000000533810 -2235.73979429662 -0.000000005572 -2235.73979429847 -0.000000001855 -2235.73979429856 -0.000000000084 -2235.73979429856 0.000000000002 -2235.73979429856 -0.000000000002 -2235.73979430 15 2.228888998849e+03 -7.544531638442e+03 1.956375754884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181820. IVT= 91880 IEndB= 91880 NGot= 2818572288 MDV= 2747252329 LenX= 2747252329 LenY= 2747228172 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.765658 -100.765068 -100.736194 -100.736189 -18.802423 -18.801083 -14.095094 -10.073003 -10.072331 -10.070608 -10.069757 -9.996919 -9.244278 -9.243643 -9.214670 -9.214660 -7.070694 -7.070222 -7.056478 -7.055908 -7.055153 -7.054243 -7.041405 -7.041399 -7.026612 -7.026606 -7.025903 -7.025897 -1.025190 -1.006815 -0.923469 -0.888011 -0.848913 -0.808642 -0.775840 -0.760365 -0.680978 -0.644464 -0.585348 -0.549191 -0.506854 -0.478716 -0.475472 -0.448891 -0.439775 -0.415864 -0.413522 -0.408330 -0.404973 -0.376206 -0.342468 -0.326572 -0.319084 -0.308092 -0.301042 -0.296915 -0.291914 -0.289379 -0.274130 -0.273071 -0.253361 -0.143704 -0.124334 -0.096330 -0.085513 -0.044806 -0.017980 0.022515 0.035920 0.085973 0.113858 0.129967 0.173581 0.179667 0.208033 0.217300 0.228641 0.273347 0.282592 0.285150 0.305643 0.321549 0.323477 0.339522 0.365550 0.375551 0.385837 0.416040 0.424743 0.435132 0.452207 0.465666 0.499523 0.517303 0.561131 0.568769 0.609190 0.610558 0.621066 0.631171 0.646464 0.651066 0.657949 0.672744 0.702811 0.703019 0.724638 0.746356 0.752261 0.776363 0.779967 0.792317 0.808601 0.846321 0.877770 0.888341 0.908507 0.945233 0.978355 1.036745 1.084824 1.105801 1.182200 1.318737 1.629538 1.650271 5.795762 5.805210 5.824140 5.835065 5.851913 5.861531 5.868289 5.876707 5.884412 5.891772 5.900032 5.943959 8.628393 8.685518 8.708376 8.838153 22.213666 22.383327 22.467394 22.536606 22.630679 31.407055 41.491227 41.503970 217.512629 217.566336 217.593733 217.751663 137.016805 137.016798 137.016948 137.016948 29.116762 29.116865 22.043301 15.959482 15.957382 15.957274 15.957160 15.954188 21.398561 21.398627 21.398614 21.398646 20.478601 20.478422 20.497979 20.497932 20.499079 20.499582 20.478678 20.478683 20.497970 20.498001 20.498867 20.498896 2.391921 2.658507 2.201312 2.327550 2.370728 3.156337 3.146954 2.294078 2.129424 2.084748 1.964644 2.041265 1.686883 1.939385 1.509761 2.074832 2.353550 1.892247 2.363092 1.546290 2.420825 1.920046 2.292975 2.425424 2.360700 2.485287 2.360539 2.513768 2.421886 2.330531 2.421163 2.182654 2.548146 2.080733 2.417502 2.914445 3.069408 2.675574 2.409037 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S 0.74388 1.22396 0.97503 1.01086 1.09459 0.92309 1.80332 1.79579 1.78727 0.22722 0.22790 0.22882 0.93141 0.83439 0.72343 0.95229 0.80561 0.62597 0.74388 1.22396 0.97503 1.01086 1.09459 0.92308 1.80332 1.79577 1.78729 0.22722 0.22790 0.22881 0.93144 0.83410 0.72372 0.95229 0.80517 0.62632 0.74388 1.22394 0.97544 1.00935 1.10759 0.90540 1.80372 1.78092 1.80172 0.22646 0.22883 0.22727 0.94445 0.64751 0.91120 0.91396 0.49832 0.92584 0.74388 1.22394 0.97550 1.00910 1.11103 0.90093 1.78689 1.79780 1.80163 0.22810 0.22697 0.22728 0.72689 0.86816 0.91006 0.60894 0.78527 0.92357 1.13258 0.85907 0.98607 0.84561 1.04793 1.31677 0.99722 0.19665 0.42061 0.34036 1.13257 0.85909 0.98259 0.85825 1.21480 1.14709 1.00042 0.34262 0.28253 0.35428 1.15921 0.83104 0.83622 0.71615 0.98175 0.99790 1.13189 0.09834 0.17534 0.45883 1.17464 0.81372 0.69702 1.10478 0.90517 0.81762 0.73637 0.15618 0.15394 0.16988 1.17429 0.81412 0.74898 0.26893 0.88037 0.87746 0.85799 -0.44448 -0.17269 0.19707 1.17454 0.81416 0.79350 0.15414 0.88237 0.85312 0.74269 0.02931 0.10532 0.15572 1.17454 0.81407 0.79493 0.19999 0.83467 0.90447 0.74970 0.10932 0.12778 0.16383 1.17457 0.81390 0.73458 0.96054 0.88095 0.78239 0.82296 0.07887 0.09235 0.25649 0.47796 0.14981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O O N C C C C C H 0.085179 0.085245 0.124203 0.144064 -0.142871 -0.174251 -0.386663 -0.729315 0.797962 0.295113 0.126686 -0.597582 0.372230 0.00000 5.70614849e-01 2.28802661e-01 -1.63811211e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4504 0.5816 -0.0004 1.5626 -102.9170 -94.8817 -93.8232 -9.0771 -0.0037 -0.0004 -5.7097 2.3256 3.3841 -9.0771 -0.0037 -0.0004 -14.2151 99.4513 -0.0247 -41.5735 41.3995 0.0011 -23.5100 34.0828 -0.0189 -0.0010 -2120.4831 -1334.7065 -424.5071 17.2910 -0.0022 -77.4526 0.0237 0.0551 0.0033 -543.1462 -409.2800 -287.4101 -0.0009 0.0248 9.0170 0 -2235.7397943 4.301E-9 0.001063 -4.2450223,1.7290111,2.5160112,-6.7486257,-0.0027717,-0.0002996 C01 [X(C5H1Cl4N1O2)] 0.5706148 0.2288027 -0.0001638 @ -0.000502841 -0.000422385 0.000237997 -0.000508258 -0.000420635 -0.000239727 0.000082739 0.001557132 0.000009319 -0.000587500 -0.000375992 0.000006904 0.002072299 0.000182810 -0.000011443 -0.001179266 -0.001427854 0.000014644 -0.000394609 -0.000010283 -0.000007030 0.001814990 0.003762628 -0.000014573 -0.002783710 -0.000397371 0.000017476 -0.000695471 -0.001563002 0.000038839 0.001214428 0.000305687 -0.000035022 0.000969667 -0.001079164 -0.000018502 0.000497532 -0.000111574 0.000001117 247.87099999999998 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000154800 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5HCl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.87099999999998 0 1 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11634.inp" -scrdir="/scratch/" chk=000154800-Freq.chk nprocshared=8 mem=21GB #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 000154800 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 16 16 14 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 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 (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| 0.003717 0.001060 0.015084 0.006354 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.820980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.5271478930 154 340 154 61 61 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87099999999998 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; 0.000000 3.059014 0.000000 3.484048 3.482688 0.000000 5.084541 5.084223 2.994965 0.000000 3.281169 3.280891 5.762246 6.406086 0.000000 4.957753 4.958645 4.883014 3.052717 4.696827 0.000000 3.711248 3.712055 5.067711 4.617195 2.366907 2.362511 0.000000 1.871688 1.871604 3.245012 4.231444 2.526222 3.670569 2.361999 0.000000 2.830244 2.830344 2.769730 2.781529 3.659667 2.501928 2.335797 1.514552 0.000000 2.784235 2.784271 4.766748 5.168413 1.243753 3.569586 1.401755 1.565178 2.446111 0.000000 3.826692 3.827513 4.207111 3.230166 3.579726 1.250673 1.420303 2.444296 1.507814 2.389631 0.000000 3.439083 3.438700 1.791492 1.781703 4.961812 3.097123 3.650519 2.576129 1.362700 3.779533 2.547398 0.000000 4.592116 4.593038 6.072948 5.360945 2.696872 2.672419 1.023791 3.350506 3.318200 2.131850 2.146522 4.588835 0.000000 C5HCl4NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 247.87099999999998 AuxInfo=1/0/N:9,12,11,10,8,3,4,1,2,7,6,5/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,11.1,12.1/rA:13ClClClClO1O1NCC3C3C3C3H/rB:;;;;;;s1s2;s8;s5s7s8;s6s7s9;s3s4s9;s7;/rC:;;;;;;;;;;;;; 0.7217012 0.4874215 0.3584556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19557 LenC2= 3527 LenP2D= 11208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.69D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2235.45284003629 -2233.80604672059 1.646793315699 -2234.98345154634 -1.177404825746 -2235.69238694803 -0.708935401698 -2235.67256284358 0.019824104452 -2235.67084080827 0.001722035310 -2235.73872073776 -0.067879929490 -2235.73950318988 -0.000782452122 -2235.73971861281 -0.000215422930 -2235.73972634971 -0.000007736899 -2235.73973344636 -0.000007096653 -2235.73982454742 -0.000091101052 -2235.73982459587 -0.000000048456 -2235.73982403963 0.000000556242 -2235.73982490000 -0.000000860369 -2235.73982493208 -0.000000032075 -2235.73982493406 -0.000000001980 -2235.73982493411 -0.000000000053 -2235.73982493415 -0.000000000045 -2235.73982493416 -0.000000000007 -2235.73982493 20 2.228888782981e+03 -7.544531149940e+03 1.956375394132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182064. IVT= 92124 IEndB= 92124 NGot= 2818572288 MDV= 2747252085 LenX= 2747252085 LenY= 2747227928 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= 11935 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73094299. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.35D-14 2.38D-09 XBig12= 3.52D+02 1.11D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.35D-14 2.38D-09 XBig12= 1.26D+02 2.16D+00. 39 vectors produced by pass 2 Test12= 1.35D-14 2.38D-09 XBig12= 8.60D-01 1.54D-01. 39 vectors produced by pass 3 Test12= 1.35D-14 2.38D-09 XBig12= 2.01D-03 6.81D-03. 39 vectors produced by pass 4 Test12= 1.35D-14 2.38D-09 XBig12= 2.05D-06 2.03D-04. 19 vectors produced by pass 5 Test12= 1.35D-14 2.38D-09 XBig12= 7.15D-10 5.20D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 2.38D-09 XBig12= 2.06D-13 8.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 217 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.094 4.508 117.859 -0.005 0.005 68.382 287.892 27.297 244.236 -0.007 0.021 127.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.100S Fri Sep 1 01:15:06 2017 -100.76566 -100.76509 -100.73620 -100.73619 -18.80242 -18.80109 -14.09510 -10.07300 -10.07234 -10.07061 -10.06976 -9.99692 -9.24428 -9.24366 -9.21467 -9.21466 -7.07070 -7.07024 -7.05648 -7.05593 -7.05516 -7.05427 -7.04141 -7.04140 -7.02661 -7.02661 -7.02590 -7.02590 -1.02519 -1.00681 -0.92347 -0.88802 -0.84891 -0.80865 -0.77584 -0.76037 -0.68098 -0.64446 -0.58535 -0.54919 -0.50685 -0.47872 -0.47547 -0.44889 -0.43978 -0.41586 -0.41352 -0.40833 -0.40497 -0.37621 -0.34248 -0.32658 -0.31909 -0.30810 -0.30104 -0.29692 -0.29192 -0.28938 -0.27413 -0.27307 -0.25336 -0.14371 -0.12433 -0.09633 -0.08552 -0.04480 -0.01798 0.02252 0.03592 0.08598 0.11385 0.12996 0.17359 0.17966 0.20802 0.21731 0.22862 0.27334 0.28256 0.28512 0.30566 0.32154 0.32348 0.33952 0.36554 0.37555 0.38581 0.41601 0.42475 0.43511 0.45223 0.46566 0.49952 0.51730 0.56112 0.56880 0.60918 0.61055 0.62106 0.63117 0.64644 0.65107 0.65794 0.67272 0.70280 0.70302 0.72465 0.74636 0.75227 0.77637 0.77997 0.79231 0.80860 0.84631 0.87778 0.88833 0.90852 0.94524 0.97835 1.03675 1.08481 1.10582 1.18221 1.31874 1.62953 1.65027 5.79575 5.80520 5.82415 5.83506 5.85190 5.86152 5.86830 5.87669 5.88442 5.89178 5.90000 5.94395 8.62839 8.68552 8.70837 8.83815 22.21366 22.38333 22.46739 22.53660 22.63068 31.40705 41.49123 41.50397 217.51262 217.56633 217.59373 217.75165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O O N C C C C C H 0.085216 0.085282 0.124169 0.144099 -0.142850 -0.174257 -0.386693 -0.729415 0.798005 0.295122 0.126706 -0.597614 0.372229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl O O N C C C C C 0.085216 0.085282 0.124169 0.144099 -0.142850 -0.174257 -0.014464 -0.729415 0.798005 0.295122 0.126706 -0.597614 0.00000 5.83468440e-01 1.93784055e-01 -1.63137084e-04 1.36093662e+02 4.50847249e+00 1.17858551e+02 -4.89627514e-03 4.56815714e-03 6.83818775e+01 -0.0041 -0.0033 -0.0022 5.0262 9.6765 15.6116 47.0871 66.7027 125.4668 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 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 46.6512 66.6776 125.4656 127.1795 157.6830 181.7327 195.8901 204.3223 248.7039 295.9434 336.3423 359.3667 369.7988 460.2017 521.1358 606.2176 609.4269 627.7742 702.5650 705.8504 758.7828 793.6166 831.9907 884.6161 968.6283 1127.6745 1157.5490 1250.1709 1332.1118 1606.1884 1669.6137 1702.3454 3545.5420 20.6682 28.2524 25.6698 23.5148 10.0554 10.1460 26.0289 25.2045 20.4513 21.1729 21.0699 14.6586 23.8902 13.9273 8.7687 12.1394 8.3179 5.6590 12.9153 1.7253 3.5245 9.5840 8.8431 11.2426 6.0050 8.1135 7.6000 9.7022 1.6624 11.3049 8.6561 12.0977 1.0797 0.0265 0.0740 0.2381 0.2241 0.1473 0.1974 0.5885 0.6200 0.7453 1.0926 1.4043 1.1154 1.9249 1.7379 1.4031 2.6285 1.8201 1.3140 3.7560 0.5065 1.1956 3.5564 3.6065 5.1835 3.3195 6.0789 5.9999 8.9343 1.7381 17.1835 14.2168 20.6561 7.9967 0.2103 0.0033 0.0452 0.0268 8.4846 0.0912 0.0145 0.4868 0.5778 0.6033 2.7019 0.7859 1.0172 39.3759 8.2300 14.9826 22.8725 15.0774 106.3939 121.4041 31.2054 117.0233 65.6783 8.5773 38.1575 148.3042 85.4892 187.7719 17.5962 287.3417 516.1593 183.5700 97.1758 17 17 17 17 8 8 7 6 6 6 6 6 1 -0.04 0.27 0.17 0.04 -0.27 0.17 0.00 0.00 -0.29 0.00 0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 0.55 0.00 0.00 0.08 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0.112174e+01 0.049890 0.114877 15 0.108799e+01 0.036626 0.084335 16 0.105668e+01 0.023945 0.055135 17 0.105576e+01 0.023567 0.054264 0.100000e+01 0.000000 0.000000 0.152466e+09 8.183174 18.842454 0.244411e+07 6.388120 14.709190 000154800 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4830 0.4925 -0.0004 1.5627 -104.6339 -93.4083 -93.8231 -8.0209 -0.0038 -0.0004 -7.3455 3.8801 3.4654 -8.0209 -0.0038 -0.0004 61.5710 -9.2691 0.0021 -26.3873 -2.4191 0.0125 -0.8217 -3.3611 -0.0101 -0.0029 -2136.6748 -1237.5886 -424.5056 45.5342 -0.0091 -109.9854 -0.0035 0.0608 -0.0094 -526.2495 -402.8706 -275.6757 0.0045 0.0302 8.1913 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