Gaussian 09 GINC-KIMIK2069 CBGUSER 000143391 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 113.5052 0 1 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23468.inp" -scrdir="/scratch/" chk=000143391.chk nprocshared=4 mem=3GB #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 000143391 1 2 3 4 5 6 7 8 9 10 11 35 14 14 14 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 4 5 5 5 7 6 5 6 7 4 6 7 8 9 10 11 1.6926 1.4426 1.3618 1.3619 1.3806 1.3139 1.314 1.0931 1.0927 1.0928 1.0808 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 5 5 6 4 3 2 2 2 8 8 9 1 1 2 2 2 4 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 6 7 7 6 7 8 9 10 9 10 10 2 3 3 4 11 11 128.3681 125.998 105.6338 107.4823 107.482 109.4556 108.571 108.5638 109.6926 109.6846 110.8431 122.3193 127.9768 109.7039 109.6979 123.8719 126.4302 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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 6 4 4 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 6 6 7 7 8 9 10 8 9 10 1 3 1 3 4 11 4 11 7 1 2 2 11 179.9938 -60.2908 60.2923 -0.0684 119.647 -119.7698 -0.0024 179.9511 -179.9501 0.0033 -179.9582 0.0333 -0.0088 179.9827 -0.0085 179.9531 0.003 0.0107 -179.9805 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 57 100 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1437 LenP2D= 5375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.56D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01128 0.01697 0.02256 0.02294 0.02447 0.02473 0.07567 0.07733 0.15033 0.16000 0.16017 0.16890 0.17199 0.25018 0.25206 0.26938 0.30702 0.34491 0.34508 0.34581 0.35971 0.41708 0.42993 0.49497 0.51955 0.58997 0.65035 RFO step: Lambda=-1.69820485D-05. 1 2 3 0.00133457 0.00000145 0.00000000 0.00000140 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.36199 2.77577 2.63718 2.63400 2.70350 2.54087 2.55531 2.08067 2.08436 2.08435 2.05381 2.22792 2.24499 1.81028 1.84622 1.86923 1.90008 1.92944 1.92941 1.90200 1.90199 1.90053 2.12156 2.20173 1.95989 1.93915 2.16050 2.18353 3.14103 -1.05342 1.05232 -0.00073 2.08800 -2.08944 -0.00025 -3.14158 3.14148 0.00015 -3.14144 0.00016 0.00001 -3.14158 0.00024 -3.14156 -0.00024 -0.00016 3.14143 -0.00030 0.00007 -0.00036 -0.00094 0.00125 -0.00244 -0.00155 -0.00021 -0.00016 -0.00016 0.00005 -0.00006 -0.00029 0.00035 -0.00043 0.00020 0.00010 0.00001 0.00001 -0.00008 -0.00008 0.00002 -0.00025 -0.00002 0.00027 -0.00039 0.00023 0.00016 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00184 0.00001 -0.00053 -0.00019 0.00149 -0.00039 -0.00005 -0.00009 -0.00009 -0.00009 -0.00008 -0.00030 0.00092 -0.00062 -0.00035 -0.00086 0.00013 -0.00015 -0.00015 0.00007 0.00008 0.00002 -0.00073 -0.00015 0.00088 0.00095 -0.00021 -0.00073 -0.00001 0.00008 -0.00009 0.00001 0.00009 -0.00008 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00005 -0.00003 -0.00001 0.00016 0.00036 -0.00062 -0.00173 0.00355 -0.00408 -0.00229 -0.00060 -0.00044 -0.00043 0.00020 -0.00027 -0.00084 0.00112 -0.00208 0.00135 0.00048 0.00033 0.00033 -0.00069 -0.00069 0.00021 -0.00105 -0.00014 0.00118 -0.00157 0.00114 0.00043 -0.00003 -0.00037 0.00032 0.00003 -0.00031 0.00038 0.00020 -0.00029 0.00015 -0.00034 -0.00016 0.00001 -0.00011 0.00007 -0.00067 0.00012 0.00063 0.00049 0.00031 0.00200 0.00037 -0.00115 -0.00193 0.00504 -0.00447 -0.00235 -0.00069 -0.00053 -0.00052 0.00012 -0.00058 0.00008 0.00050 -0.00243 0.00048 0.00061 0.00018 0.00017 -0.00061 -0.00061 0.00023 -0.00178 -0.00029 0.00207 -0.00063 0.00092 -0.00030 -0.00004 -0.00030 0.00022 0.00004 -0.00022 0.00030 0.00021 -0.00025 0.00015 -0.00032 -0.00017 -0.00001 -0.00011 0.00005 -0.00063 0.00010 0.00059 0.00046 0.00029 3.36399 2.77614 2.63602 2.63208 2.70855 2.53640 2.55296 2.07997 2.08384 2.08383 2.05393 2.22734 2.24507 1.81078 1.84379 1.86972 1.90069 1.92962 1.92959 1.90139 1.90138 1.90076 2.11978 2.20144 1.96196 1.93853 2.16143 2.18323 3.14099 -1.05371 1.05254 -0.00069 2.08779 -2.08914 -0.00004 3.14135 -3.14156 -0.00016 3.14157 0.00015 -0.00010 -3.14152 -0.00039 -3.14146 0.00034 0.00030 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002439 0.000504 0.004786 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289390e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 4 5 5 5 7 6 5 6 7 4 6 7 8 9 10 11 1.7791 1.4689 1.3955 1.3939 1.4306 1.3446 1.3522 1.101 1.103 1.103 1.0868 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0013|-DE/DX = -0.0024|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 5 5 6 4 3 2 2 2 8 8 9 1 1 2 2 2 4 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 6 7 7 6 7 8 9 10 9 10 10 2 3 3 4 11 11 127.6501 128.6287 103.7212 105.7807 107.0991 108.8666 110.549 110.5473 108.9765 108.9761 108.8921 121.5563 126.15 112.2936 111.1053 123.7878 125.1069 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 6 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 6 6 7 8 9 10 8 9 10 1 3 1 3 4 11 4 11 7 1 2 2 179.9678 -60.3562 60.2935 -0.0421 119.6339 -119.7164 -0.0145 180.0007 -180.0066 0.0086 180.0087 0.009 0.0007 -179.9991 0.0138 -179.9979 -0.014 -0.0089 -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 0 113.5052 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; 0.000000 2.680296 0.000000 2.707043 2.188007 0.000000 3.834251 2.188054 1.380558 0.000000 3.176316 1.442643 3.591531 3.580103 0.000000 1.692585 1.361802 1.313899 2.173042 2.524800 0.000000 3.801904 1.361893 2.173089 1.313963 2.499107 2.169991 0.000000 4.246876 2.080050 4.242715 3.879779 1.093109 3.381785 2.608165 0.000000 3.122461 2.068681 3.985682 4.147274 1.092746 2.839884 3.182771 1.787178 0.000000 3.122369 2.068660 3.986088 4.147957 1.092838 2.839823 3.183421 1.787165 1.799500 0.000000 4.783780 2.159536 3.224841 2.140393 2.825097 3.211462 1.080796 2.485050 3.556350 3.557247 0.000000 3.8159198 2.1364464 1.3818466 -9.97160 -9.96876 -9.22698 -7.05291 -7.03838 -7.03795 -1.03214 -0.89148 -0.85105 -0.74968 -0.70357 -0.60980 -0.55534 -0.50630 -0.47529 -0.44635 -0.44202 -0.40343 -0.40285 -0.33732 -0.31480 -0.27615 -0.26619 -0.24176 -0.20665 -0.03380 -0.01138 -0.00462 0.06496 0.07363 0.09303 0.11403 0.13649 0.16423 0.18367 0.18700 0.20842 0.24158 0.26677 0.29425 0.29454 0.31352 0.32686 0.37250 0.38356 0.40325 0.48176 0.50614 0.52002 0.52884 0.55329 0.56756 0.57822 0.61044 0.68797 0.68846 0.70754 0.72122 0.80556 0.83170 0.84351 0.92463 0.95783 1.02656 1.03941 1.11674 1.14349 1.27894 1.33020 1.42460 5.84183 5.86753 5.87202 8.81085 22.37560 22.44300 22.50761 31.40506 31.43963 31.51171 217.72698 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 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 -100.74619 -14.09310 -14.02320 -14.02310 -10.01471 -9.97160 -9.96876 -9.22698 -7.05291 -7.03838 -7.03795 -1.03214 -0.89148 -0.85105 -0.74968 -0.70357 -0.60980 -0.55534 -0.50630 -0.47529 -0.44635 -0.44202 -0.40343 -0.40285 -0.33732 -0.31480 -0.27615 -0.26619 -0.24176 -0.20665 -0.03380 -0.01138 -0.00462 0.06496 0.07363 0.09303 0.11403 0.13649 0.16423 0.18367 0.18700 0.20842 0.24158 0.26677 0.29425 0.29454 0.31352 0.32686 0.37250 0.38356 0.40325 0.48176 0.50614 0.52002 0.52884 0.55329 0.56756 0.57822 0.61044 0.68797 0.68846 0.70754 0.72122 0.80556 0.83170 0.84351 0.92463 0.95783 1.02656 1.03941 1.11674 1.14349 1.27894 1.33020 1.42460 5.84183 5.86753 5.87202 8.81085 22.37560 22.44300 22.50761 31.40506 31.43963 31.51171 217.72698 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00170 0.00000 -0.00014 0.00303 0.00711 0.02745 0.01690 0.00279 0.00463 0.01055 0.00755 0.00000 0.00923 0.00101 -0.00003 0.00268 0.00000 0.00073 0.00000 -0.00083 0.00000 -0.00010 0.00002 -0.00009 -0.01230 -0.00184 -0.00085 -0.00186 -0.00047 0.00000 -0.00458 0.00728 -0.00003 0.00253 0.00303 -0.00523 0.00000 0.00012 -0.00467 0.00003 -0.00057 -0.00568 0.00637 -0.00597 0.00025 -0.00421 0.00000 -0.00645 -0.00568 0.00001 0.00000 0.00007 0.00106 -0.00691 0.00410 0.00176 0.00103 -0.00183 -0.00227 -0.01827 0.00047 0.00000 -0.00775 -0.02056 -0.00071 0.00457 0.00683 0.00000 -0.00397 0.00009 0.11072 -0.00088 -0.00067 0.00015 -0.00030 -0.00032 -0.00037 -1.51601 0.67118 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.32928 0.00483 0.00000 -0.00041 0.00905 0.02132 0.08240 0.05083 0.00839 0.01395 0.03188 0.02286 -0.00001 0.02801 0.00302 -0.00010 0.00812 0.00000 0.00219 0.00000 -0.00252 0.00000 -0.00028 0.00006 -0.00028 -0.03759 -0.00545 -0.00288 -0.00565 -0.00149 -0.00001 -0.01383 0.02208 -0.00010 0.00792 0.00947 -0.01619 -0.00001 0.00066 -0.01456 0.00010 -0.00141 -0.01663 0.01883 -0.01726 0.00060 -0.01239 0.00000 -0.01889 -0.01699 0.00002 0.00001 0.00019 0.00304 -0.01991 0.01170 0.00453 0.00277 -0.00525 -0.00704 -0.05204 0.00136 -0.00001 -0.02232 -0.05906 -0.00196 0.01323 0.01999 0.00001 -0.01503 0.00027 0.45634 -0.00292 -0.00236 0.00050 -0.00083 -0.00089 -0.00102 1.84025 0.01163 -0.00005 -0.00010 -0.00001 -0.00008 -0.00022 -0.00007 0.53737 -0.00830 0.00000 0.00074 -0.01953 -0.04716 -0.18309 -0.11393 -0.01893 -0.03146 -0.07277 -0.05253 0.00002 -0.06495 -0.00676 0.00023 -0.01867 0.00000 -0.00475 -0.00001 0.00581 0.00000 0.00058 -0.00014 0.00067 0.09006 0.01138 0.00948 0.01316 0.00399 0.00002 0.03147 -0.05133 0.00023 -0.02079 -0.02452 0.04077 0.00014 -0.00430 0.03768 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0.05471 -0.12052 -0.15663 0.00201 0.12785 0.09197 -0.41432 0.30543 -0.00057 -0.97286 0.77774 -0.09900 0.35683 -0.61347 -0.00001 0.01020 0.00903 0.04467 0.02954 0.01993 -0.01269 0.01375 0.01301 -0.02032 0.00846 0.00015 0.00071 0.00060 0.00159 0.00447 0.00109 -0.00067 0.00418 -0.00022 0.00000 0.00038 -0.01011 -0.00654 -0.01003 -0.01143 -0.00154 0.01618 -0.00870 -0.02004 0.00000 0.08251 -0.14313 -0.00040 0.03138 -0.00002 0.02517 0.00014 -0.08946 0.00004 -0.00418 0.00006 0.00013 -0.02242 0.23009 -0.18308 0.41618 -0.75231 -0.00034 -0.36737 -0.90767 0.00276 0.02067 0.82547 0.03419 -0.05347 1.05802 3.20990 -0.01567 -0.21794 0.09616 0.89615 -0.41107 0.30202 0.15247 0.00038 -0.36985 0.15685 -0.00039 -0.00060 -0.02211 -0.53259 -1.02369 -1.24035 2.37118 0.69327 -0.53106 -1.10194 0.44324 -0.97719 0.00224 2.55043 -1.84402 0.30379 -1.14485 2.07947 0.00006 0.01136 -0.04567 -0.29771 -0.17866 0.02569 0.07909 -0.04539 -0.06272 0.09130 -0.06207 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74383 1.22402 0.97454 1.00944 1.10376 0.88525 1.78442 1.80123 1.80284 0.22783 0.22655 0.22712 0.70134 0.91376 0.92689 0.53658 0.88322 0.94327 1.15914 0.83108 0.84349 0.60172 1.00922 0.99053 1.12850 0.06886 0.03020 0.40414 1.15994 0.83010 0.90503 0.76661 0.84990 1.13272 0.88821 -0.03041 0.25961 0.27617 1.15999 0.83007 0.91072 0.78068 1.08737 0.89530 0.87737 0.24604 0.00012 0.28530 1.17418 0.81446 0.73777 0.69047 0.89787 0.84450 0.98107 0.14073 0.11304 0.20714 1.17418 0.81434 0.78177 0.36067 0.88001 0.83350 0.92891 -0.02000 0.14318 0.22930 1.17432 0.81426 0.78503 0.38230 0.80866 0.95961 0.85556 0.08244 0.12842 0.21753 0.51274 0.24890 0.51215 0.22937 0.51212 0.22944 0.51107 0.21537 -3.2215 -5.6479 0.0006 6.5021 -51.1593 -45.7970 -47.2273 -3.2248 -0.0008 -0.0017 -3.0981 2.2642 0.8339 -3.2248 -0.0008 -0.0017 26.8179 -35.2747 -0.0063 11.2599 -14.6807 -0.0024 12.7438 -4.4595 -0.0010 -0.0034 -606.6930 -420.2099 -52.8654 18.3870 0.0065 28.6220 -0.0045 0.0098 -0.0063 -159.8224 -106.6483 -82.2439 -0.0004 0.0053 16.6903 0 0 0 0 0 0 0 0 0 0 0 113.5052 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; 0.000000 2.776926 0.000000 2.791996 2.275745 0.000000 3.957315 2.264655 1.430633 0.000000 3.243110 1.468875 3.694573 3.691969 0.000000 1.779087 1.395533 1.344571 2.213785 2.570871 0.000000 3.911286 1.393855 2.238923 1.352210 2.580056 2.193883 0.000000 4.324517 2.101392 4.358763 4.000761 1.101043 3.431770 2.695469 0.000000 3.196144 2.124048 4.111305 4.284018 1.102997 2.914543 3.285818 1.794081 0.000000 3.195055 2.124022 4.111088 4.284275 1.102991 2.914141 3.286221 1.794071 1.794722 0.000000 4.903583 2.192928 3.292676 2.167956 2.925449 3.244763 1.086828 2.602772 3.674557 3.675216 0.000000 3.6071374 2.0151483 1.3037025 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= 85 85 85 86 86 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1432 LenP2D= 5336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.96D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -740.419873293190 -740.371791608536 0.048081684654 -740.501532188104 -0.129740579568 -740.506419768993 -0.004887580888 -740.524461226352 -0.018041457360 -740.525642857553 -0.001181631201 -740.525666670957 -0.000023813403 -740.525675878001 -0.000009207044 -740.525619267888 0.000056610112 -740.525619014813 0.000000253076 -740.525619360982 -0.000000346170 -740.525619391627 -0.000000030645 -740.525619407266 -0.000000015639 -740.525619408440 -0.000000001175 -740.525619408471 -0.000000000030 -740.525619408474 -0.000000000004 -740.525619408475 0.000000000000 -740.525619408 17 7.387524572130e+02 -2.455175615011e+03 6.217378496694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26744896e+00 -2.22206091e+00 2.17489353e-04 1 2 3 4 5 6 7 8 9 10 11 17 7 7 7 6 6 6 1 1 1 1 -0.039234423 0.016304899 -0.000004588 -0.011373407 -0.028878648 0.000023896 0.008222143 0.046265671 -0.000015069 0.040808587 0.019026874 0.000014993 -0.006049671 -0.000975928 -0.000079038 0.010693775 -0.008721849 0.000012806 0.008125401 -0.027064796 -0.000008473 0.001200059 -0.004317066 0.000002462 -0.007541399 -0.004371015 0.003283223 -0.007517584 -0.004378248 -0.003220674 0.002666518 -0.002889893 -0.000009539 0.046265671 0.015800713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.536328838265 -740.536403314935 -0.000074476670 -740.536371415853 0.000031899081 -740.536413333687 -0.000041917834 -740.536415029369 -0.000001695682 -740.536415067238 -0.000000037869 -740.536415081428 -0.000000014190 -740.536415081867 -0.000000000438 -740.536415082089 -0.000000000222 -740.536415082091 -0.000000000002 -740.536415082093 -0.000000000002 -740.536415082 11 7.380896406273e+02 -2.434902707828e+03 6.120914983388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 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 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 -100.743368 -14.101170 -14.034539 -14.033932 -10.023941 -9.981525 -9.975000 -9.222099 -7.048583 -7.033648 -7.033350 -1.004573 -0.876231 -0.826224 -0.741981 -0.698772 -0.599700 -0.548887 -0.503401 -0.461667 -0.439433 -0.434030 -0.400554 -0.394404 -0.326404 -0.309308 -0.274894 -0.269243 -0.242971 -0.222789 -0.046564 -0.042074 -0.027836 0.052455 0.068001 0.083860 0.103216 0.133028 0.145193 0.178876 0.186924 0.199523 0.225785 0.250846 0.284248 0.298603 0.311700 0.324299 0.332440 0.368444 0.388392 0.468047 0.486125 0.509709 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16.578887 16.511392 34.869988 57.400735 57.402359 57.393648 80.074379 80.089429 80.049244 561.934773 7.380896406273D+02 PT135.300S 2017-07-18T23:51:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C H H H H 0.084106 -0.066880 -0.037875 -0.072961 -0.601229 -0.125860 -0.208139 0.238364 0.258476 0.258443 0.273555 0.00000 -9.98152 -9.97500 -9.22210 -7.04858 -7.03365 -7.03335 -1.00457 -0.87623 -0.82622 -0.74198 -0.69877 -0.59970 -0.54889 -0.50340 -0.46167 -0.43943 -0.43403 -0.40055 -0.39440 -0.32640 -0.30931 -0.27489 -0.26924 -0.24297 -0.22279 -0.04656 -0.04207 -0.02784 0.05246 0.06800 0.08386 0.10322 0.13303 0.14519 0.17888 0.18692 0.19952 0.22579 0.25085 0.28425 0.29860 0.31170 0.32430 0.33244 0.36844 0.38839 0.46805 0.48612 0.50971 0.52698 0.52728 0.57143 0.57556 0.60385 0.68581 0.68885 0.70090 0.72150 0.80064 0.82204 0.83916 0.91662 0.94602 1.02325 1.03081 1.10310 1.14225 1.27292 1.32703 1.40714 5.84391 5.86530 5.87359 8.77796 22.35719 22.42594 22.49423 31.39427 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74385 1.22399 0.97493 1.00963 1.10367 0.89884 1.78318 1.80089 1.80295 0.22841 0.22695 0.22741 0.67874 0.90503 0.92467 0.57296 0.89970 0.95911 1.15923 0.83108 0.84007 0.64242 0.98963 0.97184 1.12269 0.07940 0.05054 0.41005 1.16014 0.82992 0.91794 0.81421 0.82895 1.09661 0.87844 -0.01468 0.26266 0.28557 1.16018 0.82992 0.92209 0.82234 1.04805 0.87364 0.87212 0.25694 0.01904 0.29776 1.17423 0.81449 0.73652 0.70104 0.88544 0.83624 0.97661 0.14265 0.11721 0.21171 1.17439 0.81431 0.77947 0.40302 0.83658 0.81022 0.90413 -0.02975 0.12336 0.23665 1.17441 0.81429 0.78692 0.39241 0.79476 0.94534 0.83999 0.07484 0.11155 0.22825 0.50933 0.25188 0.50750 0.23100 0.50750 0.23101 0.50757 0.21924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C H H H H 0.035085 -0.096949 -0.059749 -0.102067 -0.596140 -0.052390 -0.162754 0.238786 0.261501 0.261495 0.273182 0.00000 -1.19548129e+00 -2.30028538e+00 1.89316590e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0386 -5.8467 0.0005 6.5892 -51.0422 -45.7299 -47.8203 -2.9149 -0.0002 -0.0004 -2.8448 2.4676 0.3772 -2.9149 -0.0002 -0.0004 26.5122 -39.4966 0.0019 10.5745 -17.1727 -0.0018 12.7867 -5.3683 0.0017 0.0010 -641.1980 -439.0429 -53.9901 19.1073 -0.0163 31.8193 0.0319 -0.0260 0.0261 -166.8661 -113.1234 -85.9718 0.0062 -0.0075 17.5667 0 -740.5364151 3.14E-9 8.127E-4 -2.1150115,1.8345754,0.2804361,-2.1671355,-0.0001482,-0.0003089 C01 [X(C3H4Cl1N3)] -1.1954813 -2.3002854 0.0001893 @ 0.000254005 -0.000171261 0.000001651 0.000816616 0.000907566 0.000006504 -0.002995516 -0.000131133 0.000030888 -0.000078289 -0.002290004 -0.000025524 -0.000038583 -0.000152706 0.000001333 0.002029297 0.000944488 -0.000025499 -0.000137944 0.000890429 0.000008337 -0.000174339 0.000141274 0.000000023 0.000133480 -0.000062405 -0.000107396 0.000132950 -0.000062535 0.000105702 0.000058321 -0.000013713 0.000003980 113.5052 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000143391 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 113.5052 0 1 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11993.inp" -scrdir="/scratch/" chk=000143391-Freq.chk nprocshared=4 mem=3GB #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 000143391 1 2 3 4 5 6 7 8 9 10 11 35 14 14 14 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 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 (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| 0.002962 0.000817 0.004593 0.001545 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.698071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 344.1851521434 86 196 86 30 30 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 113.5052 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; 0.000000 2.776926 0.000000 2.791996 2.275745 0.000000 3.957315 2.264655 1.430633 0.000000 3.243110 1.468875 3.694573 3.691968 0.000000 1.779087 1.395533 1.344571 2.213785 2.570871 0.000000 3.911286 1.393855 2.238923 1.352209 2.580056 2.193883 0.000000 4.324516 2.101392 4.358763 4.000760 1.101042 3.431770 2.695469 0.000000 3.196143 2.124049 4.111305 4.284018 1.102998 2.914543 3.285819 1.794081 0.000000 3.195055 2.124021 4.111088 4.284274 1.102990 2.914141 3.286221 1.794070 1.794722 0.000000 4.903583 2.192928 3.292676 2.167956 2.925448 3.244763 1.086828 2.602772 3.674556 3.675215 0.000000 C3H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 113.5052 AuxInfo=1/0/N:5,7,6,1,4,3,2/CRV:2.3,3.3,5.2,6.2/rA:11ClNN2N2CC3C3HHHH/rB:;;s3;s2;s1s2s3;s2s4;s5;s5;s5;s7;/rC:;;;;;;;;;;; 3.6071379 2.0151480 1.3037024 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= 1485 NPrTT= 7418 LenC2= 1432 LenP2D= 5336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.96D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -740.437436257772 -740.278782776258 0.158653481514 -740.505548635077 -0.226765858819 -740.505918538310 -0.000369903233 -740.533985861344 -0.028067323034 -740.536278264107 -0.002292402764 -740.536347904888 -0.000069640780 -740.536368225727 -0.000020320839 -740.536445137513 -0.000076911786 -740.536444952386 0.000000185127 -740.536445202163 -0.000000249777 -740.536445272678 -0.000000070515 -740.536445294917 -0.000000022239 -740.536445296909 -0.000000001992 -740.536445297008 -0.000000000099 -740.536445297014 -0.000000000006 -740.536445297014 0.000000000000 -740.536445297 17 7.380895227392e+02 -2.434902357384e+03 6.120912372042e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 402653184 MDV= 395611842 LenX= 395611842 LenY= 395604005 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7920093. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.67D-15 2.78D-09 XBig12= 1.24D+02 5.98D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.67D-15 2.78D-09 XBig12= 5.94D+01 1.59D+00. 33 vectors produced by pass 2 Test12= 4.67D-15 2.78D-09 XBig12= 5.14D-01 2.30D-01. 33 vectors produced by pass 3 Test12= 4.67D-15 2.78D-09 XBig12= 5.82D-04 4.39D-03. 25 vectors produced by pass 4 Test12= 4.67D-15 2.78D-09 XBig12= 1.42D-07 6.04D-05. 7 vectors produced by pass 5 Test12= 4.67D-15 2.78D-09 XBig12= 1.52D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 2.78D-09 XBig12= 1.11D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 166 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.006 1.751 61.024 -0.005 0.003 30.107 149.619 9.208 121.505 -0.009 0.007 44.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT138.700S 2017-07-19T10:48:46.000+02:00 -100.74338 -14.10118 -14.03455 -14.03392 -10.02395 -9.98152 -9.97500 -9.22211 -7.04859 -7.03366 -7.03336 -1.00458 -0.87623 -0.82623 -0.74198 -0.69877 -0.59970 -0.54889 -0.50340 -0.46167 -0.43943 -0.43403 -0.40056 -0.39441 -0.32641 -0.30932 -0.27490 -0.26925 -0.24297 -0.22279 -0.04657 -0.04208 -0.02784 0.05245 0.06801 0.08386 0.10322 0.13303 0.14519 0.17888 0.18691 0.19952 0.22577 0.25087 0.28422 0.29854 0.31170 0.32431 0.33244 0.36845 0.38838 0.46805 0.48612 0.50972 0.52695 0.52727 0.57142 0.57557 0.60384 0.68580 0.68875 0.70091 0.72144 0.80066 0.82205 0.83915 0.91659 0.94604 1.02325 1.03081 1.10310 1.14235 1.27290 1.32701 1.40719 5.84387 5.86528 5.87355 8.77794 22.35718 22.42594 22.49423 31.39426 31.43483 31.48021 217.68247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C H H H H 0.035104 -0.096930 -0.059776 -0.102058 -0.596166 -0.052457 -0.162692 0.238797 0.261507 0.261501 0.273170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl N N N C C C 0.035104 -0.096930 -0.059776 -0.102058 0.165638 -0.052457 0.110478 0.00000 1.29208206e-01 2.58912587e+00 1.88435594e-04 7.80056447e+01 1.75053110e+00 6.10240984e+01 -4.73703992e-03 3.37176778e-03 3.01073356e+01 -0.0034 -0.0010 -0.0007 6.1988 15.5109 22.3216 59.0898 189.5677 207.4276 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 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 58.8738 189.5557 207.4268 245.5465 386.9909 466.1732 637.4895 640.0870 666.9348 772.8721 895.5104 934.8993 1043.3851 1116.7516 1124.8416 1162.0478 1282.0979 1315.1275 1340.2746 1407.1101 1466.8960 1471.4491 1487.6077 3006.6723 3099.5210 3123.5483 3247.6243 1.0378 4.2576 4.5369 6.0513 5.4412 8.1493 3.7934 10.1347 5.5087 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