Gaussian 09 GINC-KIMIK2026 CBGUSER 000074403 EM64L-G09RevD.01 6-Jun-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 139.5193 0 1 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11659.inp" -scrdir="/scratch/" chk=000074403.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 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 (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 3 4 5 6 6 7 7 9 9 9 8 5 9 4 5 8 6 7 10 8 11 12 13 14 1.7127 1.3679 1.4236 1.36 1.3499 1.3501 1.3805 1.3838 1.0844 1.3804 1.0848 1.0952 1.0951 1.0941 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 5 4 3 2 2 3 5 5 7 6 6 8 1 1 4 2 2 2 12 12 13 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 5 8 3 6 6 7 10 10 8 11 11 4 7 7 12 13 14 13 14 14 116.8313 119.1694 119.1682 117.3297 119.7389 122.9314 117.8981 121.4237 120.6782 117.9088 120.3219 121.7693 115.2927 121.7831 122.9241 110.9775 110.974 107.9219 110.8636 107.9806 107.9803 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 9 9 5 5 5 5 4 4 3 3 2 2 3 3 5 5 10 10 6 6 11 11 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 9 9 9 4 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 3 6 12 13 14 8 2 6 1 7 7 10 7 10 8 11 8 11 1 4 1 4 -0.0174 179.9963 61.8796 -61.8635 -179.9907 0.0049 -179.9859 0.0 179.9922 -0.0051 179.9808 -0.0145 -0.0047 180.0 0.0044 -179.9941 179.9997 0.0012 -179.9968 0.0004 0.0017 179.9988 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 67 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2192 LenP2D= 7937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.05D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01380 0.02117 0.02152 0.02300 0.02320 0.02328 0.02333 0.02350 0.02350 0.10126 0.10840 0.12371 0.15824 0.16000 0.16059 0.16148 0.18731 0.22765 0.24885 0.24967 0.25027 0.27783 0.32472 0.34141 0.34225 0.34611 0.35415 0.35602 0.37957 0.42720 0.45706 0.47778 0.50704 0.52773 0.53955 0.58604 RFO step: Lambda=-3.16588934D-06. 1 2 0.00105112 0.00000066 0.00000047 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.43375 2.59872 2.80675 2.61177 2.58329 2.54624 2.69598 2.63901 2.06418 2.68714 2.06429 2.08357 2.08357 2.07637 2.04078 2.07613 2.06492 2.07092 2.05006 2.16220 2.03984 2.10124 2.14211 2.03884 2.13118 2.11317 2.02795 2.07080 2.18444 1.92545 1.92546 1.81512 1.90064 1.94815 1.94816 0.00001 3.14158 1.05040 -1.05030 -3.14155 0.00000 3.14157 0.00001 3.14159 0.00000 -3.14157 0.00002 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00051 0.00027 -0.00029 0.00063 -0.00046 -0.00059 0.00001 -0.00026 0.00002 0.00035 0.00001 -0.00005 -0.00005 0.00016 0.00014 -0.00010 0.00004 0.00011 -0.00017 0.00006 0.00006 -0.00001 -0.00005 -0.00002 -0.00007 0.00009 0.00008 -0.00005 -0.00004 0.00000 0.00000 0.00017 0.00013 -0.00015 -0.00015 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00010 0.00062 0.00100 -0.00074 -0.00133 -0.00009 -0.00043 -0.00004 -0.00013 -0.00020 -0.00018 -0.00019 -0.00018 -0.00068 -0.00058 0.00025 0.00009 -0.00023 0.00015 0.00026 -0.00047 0.00022 -0.00034 0.00039 -0.00005 0.00032 -0.00057 0.00025 -0.00022 -0.00022 -0.00037 0.00095 -0.00011 -0.00011 0.00000 -0.00001 0.00045 -0.00046 -0.00001 0.00000 -0.00001 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 -0.00201 0.00062 -0.00113 0.00079 -0.00056 -0.00051 0.00002 -0.00044 0.00005 0.00082 0.00015 -0.00009 -0.00009 0.00060 0.00091 -0.00013 0.00006 0.00042 -0.00060 0.00017 0.00008 0.00029 -0.00037 0.00000 -0.00066 0.00067 0.00014 0.00004 -0.00018 0.00015 0.00014 0.00129 0.00075 -0.00116 -0.00116 -0.00002 0.00003 0.00055 -0.00057 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00144 0.00052 -0.00050 0.00179 -0.00130 -0.00184 -0.00007 -0.00087 0.00001 0.00070 -0.00005 -0.00027 -0.00027 0.00043 0.00023 -0.00070 0.00031 0.00051 -0.00083 0.00032 0.00033 -0.00018 -0.00015 -0.00034 -0.00028 0.00062 0.00045 -0.00053 0.00008 -0.00007 -0.00007 0.00092 0.00170 -0.00127 -0.00127 -0.00002 0.00002 0.00100 -0.00103 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 3.43231 2.59924 2.80625 2.61356 2.58199 2.54440 2.69592 2.63813 2.06419 2.68784 2.06424 2.08330 2.08330 2.07679 2.04101 2.07543 2.06523 2.07143 2.04923 2.16252 2.04017 2.10106 2.14196 2.03850 2.13090 2.11379 2.02840 2.07027 2.18451 1.92539 1.92539 1.81604 1.90233 1.94688 1.94688 -0.00001 -3.14158 1.05140 -1.05132 -3.14156 0.00000 -3.14158 -0.00001 -3.14159 0.00000 3.14158 -0.00001 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000178 0.002912 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.917888e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 5 6 6 7 7 9 9 9 8 5 9 4 5 8 6 7 10 8 11 12 13 14 1.8171 1.3752 1.4853 1.3821 1.367 1.3474 1.4267 1.3965 1.0923 1.422 1.0924 1.1026 1.1026 1.0988 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 4 3 2 2 3 5 5 7 6 6 8 1 1 4 2 2 2 12 12 13 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 5 8 3 6 6 7 10 10 8 11 11 4 7 7 12 13 14 13 14 14 116.928 118.9537 118.3112 118.6551 117.4599 123.885 116.8741 120.3923 122.7336 116.817 122.1074 121.0756 116.1928 118.6482 125.159 110.3204 110.3208 103.9987 108.8985 111.621 111.6212 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 9 9 5 5 5 5 4 4 3 3 2 2 3 3 5 5 10 10 6 6 11 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 9 9 9 4 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 3 6 12 13 14 8 2 6 1 7 7 10 7 10 8 11 8 11 1 4 1 0.0005 -180.0009 60.1835 -60.1776 -179.9973 -0.0002 -180.0011 0.0004 -180.0 -0.0001 180.0011 0.0011 -0.0004 -180.0004 0.0002 180.0 180.0001 0.0 180.0 0.0001 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 139.5193 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.752264 0.000000 3.875398 2.321347 0.000000 2.594542 3.570213 1.359991 0.000000 4.386167 1.367879 1.349859 2.336922 0.000000 3.970095 2.377033 2.398747 2.763346 1.380496 0.000000 2.707225 3.624499 2.763297 2.398720 2.368239 1.383849 0.000000 1.712676 4.043299 2.337074 1.350052 2.675885 2.368263 1.380368 0.000000 6.469093 1.423606 2.631141 3.989563 2.378161 3.655181 4.744642 4.832404 0.000000 4.854505 2.637498 3.379015 3.847695 2.154723 1.084447 2.149985 3.362505 4.050657 0.000000 2.903060 4.516863 3.848090 3.381731 3.360619 2.146560 1.084830 2.158495 5.731672 2.484839 0.000000 6.400206 2.083822 2.621242 3.889270 2.697938 3.999663 4.939355 4.850043 1.095154 4.515319 5.957129 0.000000 6.400319 2.083767 2.621224 3.889308 2.697763 3.999482 4.939284 4.850061 1.095139 4.515083 5.957069 1.803600 0.000000 7.517607 2.045060 3.712371 5.072346 3.281513 4.421218 5.630590 5.854534 1.094092 4.598040 6.556002 1.770920 1.770904 0.000000 4.8055629 0.7341079 0.6394669 -10.00098 -9.95477 -9.95013 -9.94823 -9.20310 -7.02872 -7.01502 -7.01401 -1.02216 -0.96340 -0.84310 -0.78328 -0.74757 -0.67593 -0.62419 -0.58995 -0.51130 -0.50554 -0.46361 -0.44504 -0.41988 -0.40618 -0.40025 -0.38949 -0.34683 -0.31118 -0.30542 -0.29764 -0.28278 -0.27837 -0.23010 -0.20233 -0.10356 -0.06214 0.01097 0.05255 0.06176 0.08937 0.10199 0.13226 0.14347 0.17003 0.18215 0.19467 0.20048 0.20762 0.21881 0.23867 0.25222 0.26583 0.27440 0.32289 0.32522 0.33648 0.33895 0.35422 0.37781 0.40163 0.40319 0.43132 0.43929 0.48773 0.48809 0.52922 0.56045 0.56711 0.57861 0.61475 0.64202 0.65879 0.67702 0.71235 0.73447 0.76007 0.76869 0.81254 0.84595 0.87392 0.89633 0.94282 1.02132 1.03276 1.06740 1.08565 1.15147 1.23296 1.35033 1.35534 1.47346 1.76012 5.85773 5.88003 5.89073 8.82338 22.25002 22.45064 22.52167 22.55801 22.70559 31.43423 31.53358 41.53579 217.73658 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 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 -100.72199 -18.81648 -14.05228 -14.04676 -10.01403 -10.00098 -9.95477 -9.95013 -9.94823 -9.20310 -7.02872 -7.01502 -7.01401 -1.02216 -0.96340 -0.84310 -0.78328 -0.74757 -0.67593 -0.62419 -0.58995 -0.51130 -0.50554 -0.46361 -0.44504 -0.41988 -0.40618 -0.40025 -0.38949 -0.34683 -0.31118 -0.30542 -0.29764 -0.28278 -0.27837 -0.23010 -0.20233 -0.10356 -0.06214 0.01097 0.05255 0.06176 0.08937 0.10199 0.13226 0.14347 0.17003 0.18215 0.19467 0.20048 0.20762 0.21881 0.23867 0.25222 0.26583 0.27440 0.32289 0.32522 0.33648 0.33895 0.35422 0.37781 0.40163 0.40319 0.43132 0.43929 0.48773 0.48809 0.52922 0.56045 0.56711 0.57861 0.61475 0.64202 0.65879 0.67702 0.71235 0.73447 0.76007 0.76869 0.81254 0.84595 0.87392 0.89633 0.94282 1.02132 1.03276 1.06740 1.08565 1.15147 1.23296 1.35033 1.35534 1.47346 1.76012 5.85773 5.88003 5.89073 8.82338 22.25002 22.45064 22.52167 22.55801 22.70559 31.43423 31.53358 41.53579 217.73658 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00157 0.00000 0.00010 0.00053 0.00383 0.02463 -0.00138 0.02120 0.00226 0.00845 0.00766 -0.00135 0.00420 0.01144 0.00000 0.00070 0.00000 0.00526 -0.00144 0.00000 0.00008 0.00000 -0.00021 0.00000 -0.00083 0.00000 0.00073 0.00000 0.00000 -0.01166 -0.00082 0.00000 0.00125 -0.00010 0.00259 0.00342 -0.00045 0.00000 0.00603 0.00103 0.00388 0.00000 -0.00578 0.00000 0.00168 0.00128 -0.00001 -0.00448 0.00169 0.00000 0.00215 0.00112 0.00000 0.00101 -0.00347 0.00547 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97451 1.00978 1.09564 0.90382 1.78349 1.80302 1.80216 0.22813 0.22668 0.22742 0.68688 0.93399 0.91542 0.50922 0.93092 0.94917 1.13224 0.85943 0.94355 0.87327 1.00362 1.16485 1.29688 0.17262 0.33320 0.46464 1.15992 0.83006 0.90481 0.76923 0.92497 1.08313 0.86310 0.07836 0.19792 0.29886 1.16000 0.82999 0.91102 0.78240 0.86416 1.15219 0.82843 -0.01996 0.24937 0.26173 1.17435 0.81413 0.78926 0.20530 0.81528 0.92915 0.82008 -0.01824 0.05289 0.19584 1.17431 0.81413 0.75885 0.48545 0.93003 0.95610 0.76742 0.00887 0.17763 0.21342 1.17435 0.81414 0.76170 0.44823 0.94520 0.93782 0.75643 0.04864 -0.00132 0.20984 1.17427 0.81412 0.76501 0.54179 0.83460 0.92982 0.85157 -0.04861 0.15419 0.24278 1.17428 0.81431 0.75190 0.66345 0.88678 0.79107 0.98870 0.15641 0.09010 0.20626 0.51178 0.21392 0.51277 0.21663 0.51342 0.24415 0.51343 0.24415 0.51669 0.24889 1.5721 3.1610 0.0001 3.5303 -54.8767 -59.5715 -58.7019 -7.2996 0.0007 0.0008 2.8400 -1.8548 -0.9852 -7.2996 0.0007 0.0008 85.2863 31.6371 0.0062 18.8750 -4.9355 0.0022 20.6652 0.4053 0.0008 0.0015 -1597.6352 -323.0244 -64.8051 -58.3575 -0.0106 -23.6300 -0.0009 -0.0117 -0.0031 -337.3447 -297.9216 -69.0618 0.0022 -0.0034 -6.0696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.874294 0.000000 3.996798 2.358567 0.000000 2.697887 3.619873 1.382089 0.000000 4.499371 1.375186 1.367018 2.368159 0.000000 4.076233 2.394965 2.465507 2.831600 1.426653 0.000000 2.793070 3.650749 2.822245 2.458489 2.405565 1.396502 0.000000 1.817061 4.058059 2.343517 1.347414 2.682910 2.400828 1.421975 0.000000 6.659463 1.485268 2.706225 4.087111 2.438678 3.745613 4.843808 4.906084 0.000000 4.980020 2.628160 3.439415 3.922848 2.192099 1.092318 2.189309 3.420056 4.107126 0.000000 2.932001 4.568326 3.913555 3.431810 3.421340 2.182921 1.092377 2.195191 5.850868 2.567771 0.000000 6.575617 2.135203 2.672406 3.965685 2.741615 4.083845 5.029755 4.907401 1.102577 4.572746 6.065319 0.000000 6.575527 2.135207 2.672322 3.965590 2.741579 4.083815 5.029700 4.907320 1.102577 4.572739 6.065268 1.794116 0.000000 7.679487 2.050085 3.776207 5.157930 3.299905 4.445046 5.673553 5.896584 1.098765 4.571397 6.615974 1.820915 1.820917 0.000000 4.6194264 0.7003761 0.6105519 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2189 LenP2D= 7877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.37D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -837.577453657521 -837.598333055696 -0.020879398175 -837.656635724869 -0.058302669173 -837.650526787341 0.006108937529 -837.677690188688 -0.027163401347 -837.681809550141 -0.004119361453 -837.682004249829 -0.000194699688 -837.682039411305 -0.000035161476 -837.682040194777 -0.000000783473 -837.682115696815 -0.000075502038 -837.682115571325 0.000000125490 -837.682115714715 -0.000000143390 -837.682115864372 -0.000000149656 -837.682115868831 -0.000000004459 -837.682115869517 -0.000000000686 -837.682115869552 -0.000000000035 -837.682115869561 -0.000000000010 -837.682115869556 0.000000000005 -837.682115870 18 8.353638785113e+02 -2.951913939730e+03 7.903467400345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312856. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.18517206e-01 1.24361872e+00 3.41597909e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 7 7 6 6 6 6 6 1 1 1 1 1 -0.045197815 -0.006853273 -0.000003591 -0.005975881 0.028838330 0.000007127 -0.001408150 -0.015467564 0.000007486 -0.000578931 -0.014002196 0.000001164 0.018275014 -0.014972617 -0.000022268 -0.004951024 0.030460795 0.000000226 -0.002187375 0.027182763 0.000002005 0.025635964 -0.017571712 0.000001961 0.020421137 -0.020413601 -0.000002255 0.003756998 0.004426437 -0.000000121 -0.004294460 0.003858643 0.000001465 -0.003450007 -0.006603935 -0.001775369 -0.003447870 -0.006613672 0.001784493 0.003402399 0.007731602 -0.000002323 0.045197815 0.013544099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.692870176848 -837.692891314853 -0.000021138005 -837.692885846647 0.000005468205 -837.692893186178 -0.000007339530 -837.692893437614 -0.000000251436 -837.692893465582 -0.000000027968 -837.692893470533 -0.000000004951 -837.692893471393 -0.000000000859 -837.692893471443 -0.000000000051 -837.692893471448 -0.000000000005 -837.692893471448 0.000000000000 -837.692893471 11 8.347255025200e+02 -2.930143213988e+03 7.799271270663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -100.716238 -18.822374 -14.058398 -14.051587 -10.021085 -10.009090 -9.962978 -9.958440 -9.958058 -9.195116 -7.021207 -7.007190 -7.006460 -1.009687 -0.953214 -0.815856 -0.775342 -0.740565 -0.673616 -0.618393 -0.587474 -0.504209 -0.499674 -0.456548 -0.436657 -0.420828 -0.398279 -0.395042 -0.386947 -0.340156 -0.322016 -0.302748 -0.292733 -0.280968 -0.276987 -0.232461 -0.210541 -0.107334 -0.069452 -0.030034 0.029079 0.048220 0.082034 0.093602 0.122257 0.129916 0.164683 0.166922 0.182957 0.193229 0.201545 0.220018 0.237214 0.253713 0.253970 0.261574 0.300346 0.323304 0.336894 0.340836 0.343678 0.375860 0.380244 0.397406 0.417724 0.434343 0.465510 0.482177 0.522117 0.527119 0.560989 0.571010 0.610846 0.636902 0.651635 0.678324 0.716429 0.729899 0.745819 0.758552 0.817490 0.834873 0.867342 0.886181 0.934335 1.012949 1.028174 1.048616 1.087509 1.142941 1.205335 1.335752 1.347220 1.459190 1.741861 5.862838 5.885497 5.896374 8.774059 22.246881 22.441166 22.507004 22.529451 22.673133 31.435975 31.515961 41.523563 217.672456 137.016883 29.116263 22.046921 22.046695 15.955946 15.955914 15.955288 15.954675 15.958401 21.398213 20.478724 20.497650 20.498285 2.436789 2.079521 2.365113 1.776373 2.656781 1.707481 1.752537 1.918027 1.580837 1.480646 1.822717 1.254782 1.342205 1.205795 1.698558 1.612224 1.469258 2.106526 1.575685 2.040621 1.975724 2.339021 2.125114 2.160560 1.770304 1.911228 2.905800 2.073286 2.138433 1.494502 1.480186 1.728950 1.863834 1.660374 1.063232 1.607165 1.389483 1.435286 1.228753 2.126297 1.273210 1.425092 1.901036 2.061645 1.421391 1.377863 1.719613 1.855276 2.578458 1.889403 1.461275 2.067353 2.340266 2.526808 2.312235 3.304340 2.088239 2.767091 2.260686 2.153407 2.032741 2.507674 3.150834 3.011810 2.613444 2.334208 2.743114 2.397840 2.788056 2.810708 2.824550 2.839683 3.402260 2.861493 2.499094 2.786755 2.660504 2.820479 2.982567 4.082169 3.967977 5.406178 16.517699 16.517568 16.576397 34.848076 57.409533 57.406601 57.391532 57.394201 57.387901 80.091599 80.043190 105.842314 561.894223 8.347255025200D+02 PT259.899S Tue Jun 6 10:47:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C H H H H H 0.051908 -0.244301 -0.110357 -0.019337 0.221957 -0.286223 -0.095036 -0.259538 -0.523250 0.274304 0.270600 0.242429 0.242427 0.234416 0.00000 -10.00909 -9.96298 -9.95844 -9.95806 -9.19512 -7.02121 -7.00719 -7.00646 -1.00969 -0.95321 -0.81586 -0.77534 -0.74057 -0.67362 -0.61839 -0.58747 -0.50421 -0.49967 -0.45655 -0.43666 -0.42083 -0.39828 -0.39504 -0.38695 -0.34016 -0.32202 -0.30275 -0.29273 -0.28097 -0.27699 -0.23246 -0.21054 -0.10733 -0.06945 -0.03003 0.02908 0.04822 0.08203 0.09360 0.12226 0.12992 0.16468 0.16692 0.18296 0.19323 0.20154 0.22002 0.23721 0.25371 0.25397 0.26157 0.30035 0.32330 0.33689 0.34084 0.34368 0.37586 0.38024 0.39741 0.41772 0.43434 0.46551 0.48218 0.52212 0.52712 0.56099 0.57101 0.61085 0.63690 0.65163 0.67832 0.71643 0.72990 0.74582 0.75855 0.81749 0.83487 0.86734 0.88618 0.93433 1.01295 1.02817 1.04862 1.08751 1.14294 1.20533 1.33575 1.34722 1.45919 1.74186 5.86284 5.88550 5.89637 8.77406 22.24688 22.44117 22.50700 22.52945 22.67313 31.43597 31.51596 41.52356 217.67246 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22400 0.97480 1.01023 1.09512 0.91331 1.78179 1.80306 1.80230 0.22885 0.22708 0.22777 0.65733 0.92954 0.91301 0.54856 0.95550 0.96999 1.13235 0.85934 0.94886 0.89268 0.99185 1.14687 1.28915 0.18384 0.35304 0.46960 1.15999 0.83001 0.90771 0.78974 0.90424 1.06817 0.87068 0.08044 0.20545 0.30657 1.16004 0.82997 0.91372 0.79394 0.85446 1.14375 0.83066 -0.02211 0.24058 0.26576 1.17443 0.81416 0.78998 0.24535 0.80632 0.91557 0.80412 -0.01817 0.05587 0.20164 1.17438 0.81416 0.76070 0.50320 0.91885 0.93995 0.75775 0.00647 0.16445 0.22092 1.17442 0.81417 0.76363 0.47169 0.93797 0.92149 0.74609 0.04174 0.00245 0.21644 1.17443 0.81416 0.76056 0.57564 0.79429 0.90888 0.83549 -0.02966 0.14736 0.24235 1.17438 0.81428 0.75366 0.68187 0.85841 0.78168 0.98380 0.15108 0.09597 0.20613 0.50762 0.22080 0.50836 0.21996 0.50919 0.24293 0.50919 0.24293 0.51341 0.25328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C H H H H H -0.006062 -0.267578 -0.122989 -0.010768 0.210741 -0.260841 -0.090091 -0.223492 -0.501270 0.271588 0.271684 0.247880 0.247883 0.233315 0.00000 9.02886191e-01 1.23688168e+00 -2.50948169e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2949 3.1438 -0.0001 3.8923 -55.2694 -59.3024 -59.2591 -7.7717 0.0001 0.0000 2.6742 -1.3588 -1.3154 -7.7717 0.0001 0.0000 100.1883 31.7661 0.0012 21.5697 -4.4141 0.0003 22.7237 0.1737 0.0001 0.0002 -1680.7055 -332.2190 -65.7908 -59.2935 0.0123 -22.4321 0.0019 0.0120 0.0030 -351.8362 -314.6965 -71.0810 0.0018 0.0041 -5.3898 0 -837.6928935 2.6E-9 3.33E-4 1.9882277,-1.0102358,-0.9779919,-5.7780693,0.0000688,0.0000293 C01 [X(C5H5Cl1N2O1)] 0.9028862 1.2368817 -0.0000251 @ 0.000493663 0.000123625 0.000000022 0.000345264 -0.000197568 -0.000000501 0.000817593 0.000458991 -0.000000542 -0.000933856 0.000477479 -0.000000255 -0.000481025 -0.000554860 0.000002439 -0.000202357 -0.000043843 -0.000000761 0.000269992 0.000350373 -0.000000061 -0.000259774 -0.000992342 -0.000000001 -0.000538216 0.000163185 -0.000000684 -0.000013879 0.000022742 0.000000048 0.000048514 0.000060194 -0.000000023 0.000124904 0.000109233 -0.000037790 0.000124789 0.000109497 0.000038128 0.000204388 -0.000086708 -0.000000018 139.5193 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074403 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.5193 0 1 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10213.inp" -scrdir="/scratch/" chk=000074403-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 000074403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 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 (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| 0.000998 0.000334 0.004554 0.001948 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.529947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.7976621267 108 248 108 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.874294 0.000000 3.996798 2.358567 0.000000 2.697887 3.619874 1.382089 0.000000 4.499371 1.375186 1.367018 2.368159 0.000000 4.076233 2.394965 2.465507 2.831600 1.426652 0.000000 2.793070 3.650749 2.822246 2.458489 2.405565 1.396503 0.000000 1.817061 4.058060 2.343518 1.347414 2.682910 2.400829 1.421975 0.000000 6.659464 1.485269 2.706225 4.087112 2.438679 3.745613 4.843809 4.906085 0.000000 4.980020 2.628160 3.439416 3.922848 2.192099 1.092319 2.189310 3.420057 4.107126 0.000000 2.932001 4.568326 3.913556 3.431810 3.421339 2.182922 1.092377 2.195192 5.850868 2.567771 0.000000 6.575617 2.135203 2.672405 3.965685 2.741615 4.083845 5.029755 4.907401 1.102577 4.572746 6.065319 0.000000 6.575527 2.135207 2.672322 3.965591 2.741580 4.083814 5.029700 4.907320 1.102577 4.572739 6.065268 1.794116 0.000000 7.679487 2.050085 3.776207 5.157930 3.299905 4.445045 5.673554 5.896584 1.098764 4.571397 6.615974 1.820915 1.820917 0.000000 C5H5ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:9,7,6,8,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:14ClON2N2C3C3C3C3CHHHHH/rB:;;s3;s2s3;s5;s6;s1s4s7;s2;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;; 4.6194263 0.7003760 0.6105519 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= 2346 NPrTT= 11831 LenC2= 2189 LenP2D= 7877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.37D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -837.599379014832 -837.614681114083 -0.015302099250 -837.670894657910 -0.056213543827 -837.662190126871 0.008704531039 -837.688463796848 -0.026273669977 -837.692547540114 -0.004083743266 -837.692786713333 -0.000239173219 -837.692826555777 -0.000039842444 -837.692827699736 -0.000001143959 -837.692891864330 -0.000064164594 -837.692891586887 0.000000277443 -837.692892014728 -0.000000427842 -837.692892043593 -0.000000028865 -837.692892047189 -0.000000003595 -837.692892047974 -0.000000000785 -837.692892048051 -0.000000000077 -837.692892048052 -0.000000000001 -837.692892048046 0.000000000005 -837.692892048 18 8.347254914321e+02 -2.930143167581e+03 7.799271219737e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312681. IVT= 55258 IEndB= 55258 NGot= 4160749568 MDV= 4143368870 LenX= 4143368870 LenY= 4143356765 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18299951. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.60D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 1.13D+02 3.49D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 6.59D-01 1.81D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 8.36D-04 5.14D-03. 35 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 1.89D-07 7.87D-05. 9 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.58D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 1.68D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.856 0.599 72.345 -0.002 0.001 36.604 244.248 -5.798 162.421 -0.004 0.002 53.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.300S Tue Jun 6 16:55:37 2017 -100.71624 -18.82237 -14.05840 -14.05159 -10.02109 -10.00909 -9.96298 -9.95844 -9.95806 -9.19512 -7.02121 -7.00719 -7.00646 -1.00969 -0.95321 -0.81586 -0.77534 -0.74056 -0.67362 -0.61839 -0.58747 -0.50421 -0.49967 -0.45655 -0.43666 -0.42083 -0.39828 -0.39504 -0.38695 -0.34016 -0.32202 -0.30275 -0.29273 -0.28097 -0.27698 -0.23246 -0.21054 -0.10733 -0.06945 -0.03003 0.02908 0.04822 0.08203 0.09360 0.12226 0.12992 0.16468 0.16692 0.18296 0.19323 0.20155 0.22002 0.23721 0.25372 0.25397 0.26157 0.30035 0.32330 0.33690 0.34084 0.34368 0.37586 0.38025 0.39740 0.41772 0.43434 0.46551 0.48218 0.52212 0.52712 0.56099 0.57101 0.61085 0.63690 0.65164 0.67832 0.71644 0.72989 0.74582 0.75855 0.81749 0.83487 0.86734 0.88618 0.93434 1.01294 1.02818 1.04862 1.08750 1.14294 1.20533 1.33575 1.34722 1.45919 1.74186 5.86284 5.88551 5.89637 8.77406 22.24688 22.44117 22.50700 22.52945 22.67313 31.43598 31.51596 41.52356 217.67246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C H H H H H -0.006067 -0.267575 -0.122992 -0.010764 0.210739 -0.260836 -0.090101 -0.223482 -0.501277 0.271585 0.271686 0.247883 0.247886 0.233315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N N C C C C C -0.006067 -0.267575 -0.122992 -0.010764 0.210739 0.010749 0.181585 -0.223482 0.227807 0.00000 -9.18936608e-01 1.22500504e+00 2.49159960e-05 1.29855769e+02 5.99007439e-01 7.23453779e+01 -1.58548744e-03 5.00114824e-04 3.66042615e+01 -5.5741 -0.0034 -0.0012 0.0009 6.1762 15.1885 83.5442 136.6713 163.4587 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 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 83.5366 136.6653 163.4574 181.6828 292.0511 312.7456 357.8674 401.0524 488.2841 510.3591 601.2140 632.0068 730.2040 775.4899 828.5498 946.4905 962.4043 963.4691 1043.4099 1112.8573 1116.5467 1145.3592 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