Gaussian 09 GINC-KIMIK2034 CBGUSER 000239284 EM64L-G09RevD.01 5-Feb-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 131.4973 0 1 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23817.inp" -scrdir="/scratch/" chk=000239284.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 000239284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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 2 3 4 4 4 5 5 6 6 6 7 7 7 6 8 8 5 8 13 14 15 7 9 10 11 12 1.7826 1.4574 1.3814 1.2149 1.4226 1.4051 1.0303 1.0301 1.0317 1.5174 1.107 1.1089 1.1069 1.1121 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 6 5 5 8 4 4 14 2 2 2 7 7 9 1 1 1 6 6 11 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 13 13 14 15 15 7 9 10 9 10 10 6 11 12 11 12 12 3 4 4 116.3236 119.6696 111.7194 119.0302 111.7048 107.7919 105.8398 110.2629 108.9808 100.3999 111.9865 113.382 111.1773 108.9868 108.3962 108.0171 111.7973 111.4669 108.0595 124.4966 108.799 126.639 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 8 8 8 6 6 8 8 13 13 5 5 13 13 2 2 2 9 9 9 10 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 10 3 4 14 15 14 15 2 3 2 3 1 11 12 1 11 12 1 11 12 71.8976 -51.4016 -168.2438 7.3256 -169.9002 27.1982 -88.6679 -118.7059 125.428 -161.8582 20.9913 -18.4145 164.4349 58.6028 178.4074 -60.5265 -179.8664 -60.0619 61.0043 -53.0672 66.7373 -172.1965 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 68 100 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= 2211 NPrTT= 10919 LenC2= 2089 LenP2D= 7354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.05D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00530 0.00884 0.01131 0.01643 0.01875 0.04466 0.05083 0.05350 0.05692 0.06023 0.06993 0.11696 0.13953 0.14946 0.15804 0.16165 0.16338 0.16451 0.21174 0.21717 0.22148 0.23157 0.24985 0.26477 0.29234 0.31279 0.32470 0.32771 0.32930 0.33031 0.38447 0.42348 0.42396 0.42914 0.43377 0.44876 0.50475 0.83555 RFO step: Lambda=-1.03477113D-07. 1 2 0.00094453 0.00000069 0.00000792 0.00000792 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.56534 2.79073 2.66575 2.37719 2.66596 2.61074 1.92787 1.94152 1.94189 2.87882 2.09321 2.07968 2.08127 2.07597 2.00790 2.14189 2.04977 2.09139 1.95232 1.95350 1.95521 1.97379 1.90536 1.82002 1.88993 1.94938 1.92467 1.94588 1.84249 1.85699 1.92598 1.95780 1.93033 2.18070 1.89861 2.20385 1.35707 -0.74809 -2.80483 0.02070 -3.12921 1.10606 -1.10459 -2.05296 2.01958 -3.14135 -0.00821 0.01807 -3.13197 1.12925 -3.11227 -0.95144 -3.04002 -0.99836 1.16247 -0.91744 1.12421 -2.99813 -0.00007 0.00000 0.00001 0.00014 0.00007 -0.00008 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00009 0.00017 0.00016 0.00006 0.00007 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00009 0.00013 -0.00013 -0.00020 -0.00014 0.00010 -0.00004 -0.00009 0.00010 -0.00012 0.00007 0.00008 0.00020 0.00007 0.00002 -0.00029 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00076 -0.00052 -0.00063 0.00008 0.00019 -0.00099 -0.00086 0.00008 0.00021 0.00053 0.00064 -0.00058 -0.00046 0.00003 0.00006 -0.00014 -0.00019 -0.00016 -0.00036 -0.00013 -0.00010 -0.00030 -0.00041 0.00005 -0.00006 0.00005 0.00012 -0.00020 -0.00010 0.00004 0.00007 -0.00004 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00009 -0.00027 0.00017 0.00016 0.00006 -0.00016 0.00001 -0.00007 -0.00002 -0.00006 0.00008 0.00004 0.00000 0.00011 0.00009 -0.00016 0.00001 -0.00004 -0.00016 0.00024 -0.00008 -0.00107 -0.00096 -0.00097 0.00051 0.00060 0.00036 0.00039 0.00004 0.00008 0.00037 0.00046 0.00069 0.00078 -0.00015 -0.00012 -0.00028 -0.00026 -0.00023 -0.00039 -0.00019 -0.00016 -0.00032 -0.00039 0.00007 0.00003 0.00022 0.00027 -0.00014 -0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00003 -0.00010 0.00008 -0.00004 -0.00008 -0.00005 -0.00002 -0.00015 0.00009 -0.00018 0.00015 0.00012 0.00020 0.00018 0.00012 -0.00046 0.00001 -0.00002 -0.00013 0.00027 -0.00014 -0.00183 -0.00148 -0.00160 0.00059 0.00079 -0.00063 -0.00047 0.00012 0.00029 0.00090 0.00109 0.00012 0.00032 -0.00012 -0.00006 -0.00042 -0.00045 -0.00039 -0.00075 -0.00032 -0.00026 -0.00062 3.56495 2.79079 2.66578 2.37740 2.66623 2.61061 1.92784 1.94155 1.94191 2.87879 2.09318 2.07971 2.08127 2.07601 2.00785 2.14193 2.04967 2.09147 1.95229 1.95343 1.95515 1.97376 1.90521 1.82010 1.88976 1.94953 1.92479 1.94608 1.84268 1.85710 1.92552 1.95781 1.93031 2.18057 1.89888 2.20371 1.35524 -0.74957 -2.80643 0.02129 -3.12842 1.10543 -1.10506 -2.05284 2.01987 -3.14045 -0.00712 0.01820 -3.13165 1.12913 -3.11233 -0.95185 -3.04047 -0.99875 1.16173 -0.91776 1.12396 -2.99875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000031 0.002658 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556594e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 6 8 8 5 8 13 14 15 7 9 10 11 12 1.8867 1.4768 1.4107 1.258 1.4108 1.3815 1.0202 1.0274 1.0276 1.5234 1.1077 1.1005 1.1014 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 5 5 8 4 4 14 2 2 2 7 7 9 1 1 1 6 6 11 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 13 13 14 15 15 7 9 10 9 10 10 6 11 12 11 12 12 3 4 4 115.0443 122.7215 117.4432 119.8279 111.8598 111.9276 112.0251 113.0897 109.1691 104.2794 108.2851 111.691 110.2753 111.4906 105.5672 106.3975 110.3503 112.1735 110.5998 124.9446 108.7823 126.2711 -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 = 0.0001|-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 8 8 8 6 6 8 8 13 13 5 5 13 13 2 2 2 9 9 9 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 8 8 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 9 10 3 4 14 15 14 15 2 3 2 3 1 11 12 1 11 12 1 11 77.7545 -42.8623 -160.705 1.1859 -179.2906 63.3726 -63.2883 -117.626 115.7132 -179.9859 -0.4703 1.0356 -179.4488 64.7014 -178.3202 -54.5133 -174.1805 -57.202 66.6048 -52.5657 64.4127 -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 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.013276 0.000000 4.259503 2.298987 0.000000 4.450808 2.265783 2.342578 0.000000 5.751251 3.582744 2.874298 1.422648 0.000000 2.690710 1.457354 2.736727 3.612416 4.837328 0.000000 1.782563 2.440892 3.109320 4.171367 5.354448 1.517360 0.000000 3.780619 1.381450 1.214873 1.405111 2.444839 2.412013 3.033222 0.000000 3.696478 2.097291 2.564691 3.968381 4.985080 1.106952 2.187556 2.629924 0.000000 2.872948 1.984209 3.762862 4.246521 5.552601 1.108933 2.206279 3.243556 1.828109 0.000000 2.376606 3.413910 3.939216 5.245383 6.391829 2.185190 1.106936 4.036935 2.558469 2.622169 0.000000 2.375027 2.729174 2.544790 3.904510 4.890449 2.185039 1.112146 2.779903 2.562189 3.128159 1.795955 0.000000 4.600903 2.410379 3.220428 1.030303 2.042129 3.865780 4.578180 2.107345 4.349098 4.247712 5.654747 4.529115 0.000000 6.203694 3.802063 2.644795 2.041831 1.030134 4.896356 5.514810 2.563924 4.811017 5.673095 6.471725 5.006749 2.736050 0.000000 5.814031 4.100012 3.098080 1.996311 1.031685 5.253851 5.494133 2.884671 5.444807 6.062488 6.519656 4.867408 2.731685 1.644907 0.000000 3.3685982 0.8497641 0.7751901 -10.05286 -9.97418 -9.95868 -9.17204 -6.99776 -6.98378 -6.98353 -1.04054 -0.95901 -0.91393 -0.80156 -0.74702 -0.68018 -0.59918 -0.54829 -0.49787 -0.46917 -0.46372 -0.44690 -0.43277 -0.40139 -0.38860 -0.37532 -0.36078 -0.31711 -0.27220 -0.25913 -0.25240 -0.24972 -0.24405 -0.21407 -0.01829 0.00135 0.04361 0.05721 0.08194 0.09396 0.10488 0.12205 0.13058 0.15122 0.16485 0.17614 0.20078 0.23580 0.25211 0.27050 0.27199 0.29375 0.31613 0.33377 0.37164 0.38942 0.39923 0.42905 0.46653 0.47228 0.51438 0.55107 0.57256 0.59058 0.60613 0.63452 0.67377 0.69404 0.74572 0.76049 0.78113 0.81666 0.82817 0.86389 0.89136 0.89688 0.91760 0.94265 0.94823 1.05391 1.08841 1.11115 1.14296 1.19129 1.34486 1.39199 1.63669 1.70788 5.90029 5.90445 5.92085 8.65756 22.34601 22.45382 22.57751 31.39719 31.45015 41.50863 41.52037 217.53620 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 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 -100.69147 -18.80776 -18.76237 -14.05578 -14.02738 -10.05286 -9.97418 -9.95868 -9.17204 -6.99776 -6.98378 -6.98353 -1.04054 -0.95901 -0.91393 -0.80156 -0.74702 -0.68018 -0.59918 -0.54829 -0.49787 -0.46917 -0.46372 -0.44690 -0.43277 -0.40139 -0.38860 -0.37532 -0.36078 -0.31711 -0.27220 -0.25913 -0.25240 -0.24972 -0.24405 -0.21407 -0.01829 0.00135 0.04361 0.05721 0.08194 0.09396 0.10488 0.12205 0.13058 0.15122 0.16485 0.17614 0.20078 0.23580 0.25211 0.27050 0.27199 0.29375 0.31613 0.33377 0.37164 0.38942 0.39923 0.42905 0.46653 0.47228 0.51438 0.55107 0.57256 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 95 96 97 98 99 100 101 102 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74381 1.22407 0.97357 1.01249 1.08169 0.91923 1.80089 1.78598 1.80179 0.22763 0.22856 0.22750 0.89838 0.71199 0.91016 0.91577 0.59002 0.94172 1.13232 0.85938 0.94721 0.87439 1.03231 1.21712 1.19886 0.20920 0.39615 0.39317 1.13244 0.85927 0.97011 0.83142 1.22882 1.11203 1.07786 0.42751 0.32823 0.28968 1.15924 0.83113 0.83352 0.71858 0.91718 1.09448 1.05691 0.15773 0.31002 0.27507 1.15949 0.83092 0.85916 0.78414 0.89840 1.04584 1.07085 0.25929 0.27370 0.33523 1.17442 0.81420 0.75135 0.58015 0.78653 0.86467 0.93830 0.07421 0.13709 0.14276 1.17432 0.81419 0.73150 0.75705 0.93540 0.78072 0.93290 0.23961 0.09733 0.15956 1.17447 0.81435 0.80557 0.12106 0.82650 0.84244 0.83019 0.09112 0.09761 0.12202 0.50842 0.25495 0.50916 0.23919 0.50668 0.22326 0.50196 0.19592 0.48613 0.17698 0.49946 0.20372 0.50116 0.19780 0.0778 1.6298 0.2262 1.6472 -53.9797 -54.8601 -53.2481 -5.6929 -1.3142 2.1360 0.0496 -0.8308 0.7812 -5.6929 -1.3142 2.1360 65.9519 44.7794 26.0114 16.5054 38.3561 -5.0982 22.6947 8.2683 11.2364 7.6074 -1464.6643 -317.8760 -168.5642 13.4067 -73.2561 3.2166 -4.4961 -17.8480 -2.1972 -301.7373 -241.0519 -77.1805 9.7504 -11.8973 -19.0435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.270191 0.000000 4.616046 2.367541 0.000000 4.966686 2.270152 2.355300 0.000000 6.153298 3.621320 2.893526 1.410764 0.000000 2.826010 1.476789 2.773472 3.626863 4.871936 0.000000 1.886699 2.503248 3.223457 4.345028 5.464311 1.523407 0.000000 4.166717 1.410655 1.257953 1.381545 2.450722 2.436104 3.158122 0.000000 3.798193 2.117100 2.511766 3.896476 4.973258 1.107677 2.146293 2.590360 0.000000 2.969284 2.047873 3.799800 4.303229 5.638417 1.100521 2.184312 3.293119 1.811892 0.000000 2.426504 3.448800 3.982311 5.366665 6.456966 2.168113 1.101358 4.107056 2.464985 2.559423 0.000000 2.436529 2.758986 2.707511 4.073434 4.983241 2.188796 1.098556 2.909193 2.552472 3.104478 1.808645 0.000000 4.944596 2.386170 3.246645 1.020186 2.087495 3.859844 4.647215 2.086034 4.323593 4.315002 5.696707 4.553558 0.000000 6.804982 4.020469 2.953373 2.031052 1.027408 5.152070 5.880547 2.778286 5.039975 5.923017 6.790780 5.411774 2.766389 0.000000 6.112675 4.021480 2.958039 2.031986 1.027605 5.147356 5.462250 2.778818 5.267559 6.020478 6.443912 4.805619 2.757918 1.703935 0.000000 3.4825184 0.7422902 0.6909448 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2075 LenP2D= 7250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.14D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 99 99 99 99 99 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -837.800574755789 -837.730665723477 0.069909032313 -837.906472972071 -0.175807248595 -837.911998978556 -0.005526006485 -837.957723285430 -0.045724306874 -837.958714524559 -0.000991239128 -837.958834346272 -0.000119821714 -837.958849585546 -0.000015239274 -837.958850164780 -0.000000579234 -837.958945431175 -0.000095266395 -837.958945591437 -0.000000160262 -837.958945586591 0.000000004846 -837.958945598250 -0.000000011659 -837.958945599083 -0.000000000833 -837.958945599175 -0.000000000091 -837.958945599188 -0.000000000013 -837.958945599202 -0.000000000014 -837.958945599 17 8.354147890647e+02 -2.895091966529e+03 7.638698188230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06192608e-02 6.41204421e-01 8.89861113e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 7 7 6 6 6 1 1 1 1 1 1 1 -0.017568886 -0.035722289 0.005183745 0.003574563 -0.009085615 0.015988341 0.012908388 0.039192141 -0.049166579 0.000955569 0.010808461 0.015459328 0.002860488 -0.003754015 -0.018797678 -0.000815701 0.007015508 0.010094504 0.007623921 0.029797229 -0.017854497 0.001716509 -0.048430793 0.037577859 -0.003413411 0.000288907 -0.001721365 -0.003909603 0.005189340 -0.007798468 0.002642812 -0.000503036 0.002957250 -0.003113662 0.002026795 0.006971950 -0.006960538 0.002957405 -0.006461016 0.000728081 0.005455916 0.006266688 0.002771470 -0.005235953 0.001299939 0.049166579 0.016595510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.971924799458 -837.971949045144 -0.000024245687 -837.971949122324 -0.000000077180 -837.971949244330 -0.000000122006 -837.971949300872 -0.000000056541 -837.971949312429 -0.000000011557 -837.971949312840 -0.000000000411 -837.971949312864 -0.000000000024 -837.971949312875 -0.000000000012 -837.971949313 9 8.350357600123e+02 -2.868029541999e+03 7.506510242817e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 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 -100.687395 -18.810601 -18.758190 -14.062474 -14.030853 -10.053605 -9.975408 -9.963450 -9.166059 -6.991973 -6.978147 -6.977904 -1.019683 -0.941277 -0.911997 -0.777572 -0.749680 -0.681925 -0.597399 -0.553086 -0.502040 -0.478061 -0.473300 -0.442305 -0.428180 -0.395884 -0.382609 -0.373027 -0.351343 -0.314549 -0.266754 -0.253273 -0.251604 -0.240691 -0.238490 -0.223778 -0.030314 -0.018897 0.032392 0.053598 0.078499 0.095924 0.098982 0.122406 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1.259832 1.207076 1.775127 2.204564 2.189617 1.502258 1.663959 2.195041 2.232617 2.256073 2.421552 2.433099 1.884243 2.986344 2.085680 2.589090 2.578430 2.326162 3.129264 2.801835 3.034030 2.739387 2.833271 2.810837 2.865820 2.930984 3.017119 2.898804 2.809609 3.174548 2.903465 3.213230 2.735064 2.825359 2.804708 2.882091 3.510425 3.401575 5.103002 5.220048 16.521516 16.536666 16.552282 34.750185 57.396969 57.407764 57.379825 80.092222 80.054232 105.847144 105.846466 561.684271 8.350357600123D+02 PT400.300S Mon Feb 5 04:15:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C H H H H H H H 0.004767 -0.260112 -0.257361 -0.353864 -0.517033 -0.263668 -0.622588 0.274668 0.236631 0.251644 0.270057 0.302119 0.336883 0.296814 0.301042 0.00000 -10.05361 -9.97541 -9.96345 -9.16606 -6.99197 -6.97815 -6.97790 -1.01968 -0.94128 -0.91200 -0.77757 -0.74968 -0.68193 -0.59740 -0.55309 -0.50204 -0.47806 -0.47330 -0.44230 -0.42818 -0.39588 -0.38261 -0.37303 -0.35134 -0.31455 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0.03732 -0.14046 0.01677 -0.00314 -0.04622 0.02015 0.03313 -0.03590 -0.01096 -0.00970 -0.01187 -0.00757 -0.00483 -0.04906 0.11227 0.03034 0.02666 -0.20005 -0.37713 -0.89823 0.02983 0.15760 -0.04942 -0.26062 1.53191 -0.24587 -0.59826 -0.09261 -0.14179 -0.33068 -0.08594 -0.27928 0.13667 -0.09574 0.22673 0.10859 0.33003 -0.10136 -0.17873 -0.06774 -0.55329 -0.33864 0.68928 0.31563 0.86320 -0.31083 -0.51936 0.16554 0.04866 -0.51285 -0.42282 0.18456 -0.03209 0.21648 0.16293 0.30914 0.93138 -0.28712 -0.90673 -1.39766 0.62557 -0.30313 0.01817 -0.02559 0.11439 -0.08976 0.04588 -0.32883 0.07441 -0.08897 -0.01254 -0.00113 -0.00609 -0.00588 -0.01472 -0.01354 0.00373 -0.06779 0.04859 -0.01209 0.00611 -0.00122 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 95 96 97 98 99 100 101 102 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.97387 1.01264 1.08131 0.92774 1.79807 1.78769 1.80165 0.22818 0.22893 0.22787 0.85843 0.72723 0.90406 0.89286 0.67680 0.96340 1.13238 0.85934 0.94962 0.88913 1.01476 1.20787 1.19923 0.21757 0.40721 0.40223 1.13252 0.85920 0.97336 0.84807 1.24827 1.08379 1.05143 0.44450 0.34545 0.30236 1.15909 0.83132 0.82193 0.68667 0.94365 1.09917 1.06431 0.16685 0.31626 0.27824 1.15935 0.83115 0.84495 0.75636 0.89871 1.12899 1.01990 0.22752 0.38658 0.26101 1.17442 0.81422 0.75056 0.58077 0.79427 0.85323 0.93970 0.06494 0.12221 0.14763 1.17444 0.81415 0.73612 0.75902 0.89867 0.77061 0.92631 0.19220 0.12759 0.16617 1.17455 0.81438 0.80621 0.12954 0.81387 0.82990 0.81961 0.08795 0.10533 0.11760 0.50619 0.25570 0.51165 0.23656 0.50807 0.22776 0.50681 0.19304 0.48711 0.16584 0.49722 0.19599 0.49706 0.19591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C H H H H H H H -0.058609 -0.279342 -0.288968 -0.367483 -0.514516 -0.241961 -0.565275 0.301053 0.238111 0.251792 0.264165 0.300153 0.347055 0.306795 0.307030 0.00000 3.31758077e-01 5.41187630e-01 1.27623723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8432 1.3756 0.3244 1.6457 -54.1332 -54.7577 -53.5893 -6.7284 -0.6585 2.3239 0.0269 -0.5977 0.5708 -6.7284 -0.6585 2.3239 97.7529 43.8958 24.2425 17.2865 41.7792 -1.1681 26.0678 7.2768 11.3378 7.2010 -1645.7767 -305.7347 -170.8197 -6.5774 -68.5115 -10.1522 -3.0858 -23.7554 2.9641 -342.1296 -277.3955 -74.5860 6.4917 -10.2985 -26.2963 0 -837.9719493 6.486E-9 5.487E-5 0.0199747,-0.4443479,0.4243733,-5.0024377,-0.4895524,1.7277511 C01 [X(C3H7Cl1N2O2)] 0.3317581 0.5411876 0.1276237 @ 0.000037488 0.000059304 -0.000026867 -0.000013604 0.000046237 -0.000012975 -0.000002619 0.000078842 -0.000114590 -0.000126645 0.000071775 -0.000026641 0.000058372 -0.000011171 0.000001947 -0.000061686 0.000020214 -0.000000899 -0.000012627 -0.000089222 0.000033060 0.000059289 -0.000165166 0.000180876 0.000012582 -0.000017450 0.000005181 -0.000008194 -0.000010654 0.000018910 0.000016948 0.000019536 0.000028116 0.000006111 0.000006879 -0.000015404 0.000022361 -0.000018305 -0.000032198 0.000003530 0.000001171 -0.000014780 0.000008693 0.000008012 -0.000023738 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239284 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.4973 0 1 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24328.inp" -scrdir="/scratch/" chk=000239284-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 000239284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 14 14 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 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| 0.000213 0.000070 0.011828 0.004601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.962861e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.3708383245 102 232 102 36 36 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 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.270191 0.000000 4.616046 2.367540 0.000000 4.966686 2.270152 2.355300 0.000000 6.153298 3.621320 2.893526 1.410763 0.000000 2.826010 1.476790 2.773472 3.626863 4.871936 0.000000 1.886698 2.503248 3.223457 4.345029 5.464311 1.523407 0.000000 4.166716 1.410654 1.257953 1.381544 2.450722 2.436105 3.158122 0.000000 3.798193 2.117100 2.511766 3.896476 4.973258 1.107677 2.146294 2.590361 0.000000 2.969284 2.047873 3.799799 4.303229 5.638417 1.100521 2.184312 3.293118 1.811892 0.000000 2.426504 3.448800 3.982312 5.366665 6.456966 2.168113 1.101359 4.107056 2.464985 2.559423 0.000000 2.436529 2.758986 2.707512 4.073434 4.983241 2.188795 1.098556 2.909193 2.552472 3.104478 1.808645 0.000000 4.944595 2.386169 3.246644 1.020185 2.087494 3.859844 4.647215 2.086033 4.323593 4.315002 5.696707 4.553558 0.000000 6.804982 4.020469 2.953372 2.031052 1.027408 5.152071 5.880547 2.778286 5.039976 5.923017 6.790781 5.411774 2.766388 0.000000 6.112675 4.021480 2.958039 2.031986 1.027605 5.147356 5.462250 2.778818 5.267559 6.020478 6.443912 4.805619 2.757917 1.703934 0.000000 C3H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.4973 AuxInfo=1/0/N:7,6,8,1,5,4,3,2/CRV:3.3,7.1/rA:15ClOO1NNCCC3HHHHHHH/rB:;;;s4;s2;s1s6;s2s3s4;s6;s6;s7;s7;s4;s5;s5;/rC:;;;;;;;;;;;;;;; 3.4825195 0.7422902 0.6909448 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= 2211 NPrTT= 10919 LenC2= 2075 LenP2D= 7250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.14D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 99 99 99 99 99 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -837.807790460109 -837.687434642424 0.120355817686 -837.913493244924 -0.226058602500 -837.947447313823 -0.033954068899 -837.968252230433 -0.020804916610 -837.971583179654 -0.003330949221 -837.971895481966 -0.000312302312 -837.971910016730 -0.000014534764 -837.971944323211 -0.000034306481 -837.971944147814 0.000000175397 -837.971944420183 -0.000000272369 -837.971944475814 -0.000000055632 -837.971944510509 -0.000000034694 -837.971944511641 -0.000000001133 -837.971944511702 -0.000000000061 -837.971944511704 -0.000000000002 -837.971944512 16 8.350357957591e+02 -2.868029577947e+03 7.506509993516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14761389. 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= 5253 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= 4.95D-15 2.08D-09 XBig12= 7.45D+01 3.86D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 2.65D+01 1.17D+00. 45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 1.22D-01 4.47D-02. 45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 2.87D-05 7.93D-04. 28 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 2.95D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 5.58D-13 1.62D-07. 1 vectors produced by pass 6 Test12= 4.95D-15 2.08D-09 XBig12= 1.55D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.003 -0.180 60.240 -5.084 -3.944 48.297 102.821 4.714 109.705 -11.426 -20.395 83.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.900S Mon Feb 5 04:16:42 2018 -100.68740 -18.81060 -18.75820 -14.06247 -14.03085 -10.05361 -9.97541 -9.96344 -9.16606 -6.99198 -6.97815 -6.97791 -1.01969 -0.94128 -0.91200 -0.77757 -0.74968 -0.68192 -0.59740 -0.55309 -0.50204 -0.47806 -0.47330 -0.44230 -0.42818 -0.39589 -0.38261 -0.37303 -0.35134 -0.31455 -0.26676 -0.25328 -0.25161 -0.24070 -0.23849 -0.22378 -0.03031 -0.01890 0.03239 0.05360 0.07850 0.09592 0.09898 0.12241 0.13710 0.14657 0.15703 0.17645 0.19615 0.23240 0.25018 0.26456 0.27610 0.29491 0.31245 0.33860 0.36121 0.38177 0.39692 0.42777 0.45091 0.47985 0.49598 0.53996 0.56894 0.58820 0.60958 0.61424 0.69162 0.70106 0.73778 0.75413 0.78907 0.81411 0.83304 0.84646 0.89259 0.90604 0.92192 0.93064 0.93496 1.06680 1.08843 1.10294 1.12348 1.20294 1.34847 1.37171 1.64402 1.70321 5.90161 5.90813 5.92259 8.63935 22.33261 22.44477 22.57514 31.38995 31.44282 41.49978 41.52065 217.51006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C H H H H H H H -0.058616 -0.279337 -0.288954 -0.367482 -0.514521 -0.241981 -0.565185 0.301032 0.238105 0.251800 0.264147 0.300120 0.347054 0.306789 0.307027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O N N C C C -0.058616 -0.279337 -0.288954 -0.020428 0.099294 0.247925 -0.000918 0.301032 0.00000 3.34882091e-01 5.24573403e-01 1.78734606e-01 7.60031255e+01 -1.79753289e-01 6.02402719e+01 -5.08350913e+00 -3.94391388e+00 4.82972396e+01 -1.5076 -0.0014 0.0013 0.0023 6.6822 10.5140 40.5226 59.6616 115.1757 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 40.4489 59.6316 115.1724 158.1995 193.4839 223.8857 249.2975 334.8834 415.2885 502.6950 595.6913 604.0487 652.6425 711.6936 714.4663 827.8156 925.8246 942.8216 1014.5514 1065.7919 1153.9949 1178.9295 1245.0105 1254.5784 1282.3011 1304.2349 1369.2027 1431.5626 1444.4635 1456.2333 1661.2327 1682.4910 3007.2901 3062.0558 3112.6220 3151.0192 3419.0329 3541.8304 3568.0764 8.4381 5.9502 3.9510 4.0252 6.4427 1.0869 3.7775 3.0041 3.3612 3.4727 1.2211 4.1257 4.9796 4.2021 1.8268 2.6524 3.2404 2.4285 1.9746 3.1284 5.3816 1.3091 1.1689 2.5774 1.1604 1.1586 1.2419 1.0992 1.0974 1.6410 3.7856 1.2757 1.0638 1.0589 1.1006 1.1084 1.0422 1.1012 1.0790 0.0081 0.0125 0.0309 0.0594 0.1421 0.0321 0.1383 0.1985 0.3415 0.5170 0.2553 0.8869 1.2497 1.2540 0.5494 1.0709 1.6365 1.2719 1.1975 2.0937 4.2225 1.0720 1.0675 2.3901 1.1242 1.1611 1.3718 1.3273 1.3491 2.0504 6.1553 2.1276 5.6682 5.8495 6.2823 6.4843 7.1784 8.1388 8.0935 0.9194 4.5977 3.4523 0.9995 1.5264 21.1920 14.8052 35.6649 8.6089 6.7525 184.6714 47.4111 32.2528 23.7306 124.1979 3.3887 3.8403 50.2102 68.6569 16.2762 262.9214 16.4704 3.3457 67.5750 0.1127 22.4160 5.1930 9.8824 26.1569 203.9419 279.7257 4.7487 21.7532 15.8024 5.4605 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