Gaussian 09 GINC-KIMIK2031 CBGUSER 000035641 EM64L-G09RevD.01 5-May-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 240.87289999999996 0 1 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12837.inp" -scrdir="/scratch/" chk=000035641.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 000035641 1 2 3 4 5 6 7 8 9 10 11 12 79 35 35 14 14 14 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 8 8 9 10 7 10 7 9 9 10 8 11 12 1.9456 1.708 1.7082 1.3428 1.3428 1.3429 1.3427 1.3428 1.3427 1.4907 1.0934 1.0933 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 7 7 9 4 4 5 1 1 1 7 7 11 2 2 5 3 3 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 9 10 5 8 8 7 11 12 11 12 12 5 6 6 4 6 6 113.3648 113.3738 113.3684 126.6269 116.6866 116.6865 109.5701 107.0577 107.058 111.8127 111.8088 109.3114 116.6955 116.6762 126.6283 116.6881 116.6741 126.6379 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 10 10 7 7 9 9 7 7 10 10 9 9 4 4 4 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 7 7 9 9 9 9 10 10 8 8 8 8 8 8 5 8 3 6 4 8 2 6 2 5 3 4 1 11 12 1 11 12 -0.0074 179.9923 179.9648 0.0064 0.0069 -179.9928 179.9792 -0.0053 -179.98 0.0045 -179.9635 -0.0051 -90.0021 151.4688 28.525 89.9977 -28.5315 -151.4752 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 58 100 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 12 12 12 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= 2556 NPrTT= 12289 LenC2= 2371 LenP2D= 8162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 3.20D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01795 0.02437 0.02449 0.02449 0.02452 0.06181 0.06728 0.07754 0.15215 0.15807 0.16000 0.21309 0.22556 0.24907 0.24999 0.25000 0.25000 0.25412 0.29478 0.34203 0.34426 0.34626 0.34936 0.50678 0.51720 0.54213 0.56574 0.56587 0.58804 RFO step: Lambda=-3.34016307D-07. 1 2 3 0.00131186 0.00000149 0.00000000 0.00000191 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.83391 3.38766 3.38766 2.59421 2.55757 2.59423 2.55755 2.56410 2.56407 2.82812 2.07332 2.07332 1.99879 1.99879 1.98113 2.16890 2.05714 2.05713 1.89625 1.84100 1.84100 1.94831 1.94831 1.98057 2.04077 2.03312 2.20929 2.04076 2.03313 2.20929 -0.01845 3.12690 3.14078 0.00316 0.01855 -3.12679 -3.14056 -0.00340 3.12745 -0.00973 -3.12778 0.00986 -1.57257 2.68770 0.45034 1.57253 -0.45038 -2.68774 0.00011 0.00000 0.00000 -0.00005 -0.00011 -0.00005 -0.00011 0.00010 0.00010 -0.00007 0.00002 0.00002 0.00010 0.00010 -0.00001 -0.00007 0.00004 0.00004 -0.00007 0.00002 0.00002 0.00003 0.00003 -0.00003 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00003 -0.00005 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00010 0.00027 0.00027 0.00009 -0.00001 0.00009 -0.00001 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00016 -0.00016 -0.00015 0.00009 -0.00005 -0.00005 0.00003 -0.00012 -0.00012 -0.00006 -0.00006 0.00033 -0.00013 -0.00007 0.00018 -0.00012 -0.00007 0.00019 0.00032 -0.00050 -0.00026 -0.00008 -0.00033 0.00049 0.00025 0.00010 -0.00004 0.00011 0.00005 -0.00012 0.00038 0.00055 0.00021 -0.00038 -0.00021 -0.00056 0.00043 -0.00033 -0.00033 -0.00022 -0.00020 -0.00023 -0.00020 0.00022 0.00023 -0.00016 0.00010 0.00010 0.00050 0.00051 0.00018 -0.00040 0.00020 0.00021 -0.00037 0.00016 0.00016 0.00027 0.00027 -0.00052 0.00037 0.00002 -0.00038 0.00037 0.00001 -0.00038 0.00114 -0.00178 -0.00003 -0.00047 -0.00140 0.00152 -0.00048 0.00104 0.00106 -0.00046 -0.00029 0.00015 0.00137 0.00124 0.00150 -0.00136 -0.00149 -0.00123 0.00052 -0.00006 -0.00006 -0.00013 -0.00021 -0.00014 -0.00021 0.00016 0.00017 -0.00021 0.00007 0.00007 0.00034 0.00035 0.00003 -0.00031 0.00016 0.00016 -0.00034 0.00004 0.00004 0.00020 0.00021 -0.00019 0.00025 -0.00005 -0.00020 0.00025 -0.00005 -0.00020 0.00146 -0.00228 -0.00029 -0.00055 -0.00172 0.00201 -0.00023 0.00114 0.00102 -0.00035 -0.00024 0.00003 0.00175 0.00179 0.00171 -0.00174 -0.00170 -0.00178 3.83443 3.38760 3.38760 2.59408 2.55735 2.59409 2.55734 2.56426 2.56424 2.82791 2.07340 2.07340 1.99913 1.99913 1.98116 2.16859 2.05730 2.05729 1.89591 1.84104 1.84104 1.94852 1.94852 1.98038 2.04102 2.03307 2.20909 2.04101 2.03308 2.20909 -0.01699 3.12462 3.14050 0.00261 0.01683 -3.12478 -3.14079 -0.00226 3.12847 -0.01008 -3.12801 0.00989 -1.57082 2.68949 0.45205 1.57079 -0.45208 -2.68952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000053 0.004938 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.212213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 8 8 9 10 7 10 7 9 9 10 8 11 12 2.0288 1.7927 1.7927 1.3728 1.3534 1.3728 1.3534 1.3569 1.3568 1.4966 1.0972 1.0972 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 9 4 4 5 1 1 1 7 7 11 2 2 5 3 3 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 9 10 5 8 8 7 11 12 11 12 12 5 6 6 4 6 6 114.5221 114.522 113.5104 124.2689 117.8657 117.8651 108.6474 105.4815 105.4815 111.6301 111.63 113.4785 116.9274 116.4892 126.583 116.9268 116.49 126.5829 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 10 10 7 7 9 9 7 7 10 10 9 9 4 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 10 10 7 7 9 9 9 9 10 10 8 8 8 8 8 5 8 3 6 4 8 2 6 2 5 3 4 1 11 12 1 11 -1.0569 179.1583 179.9537 0.1812 1.0631 -179.1521 -179.9409 -0.1951 179.1895 -0.5574 -179.2085 0.5649 -90.1017 153.9939 25.8026 90.0994 -25.8049 -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 0 240.87289999999996 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 5.876212 0.000000 5.876783 5.202400 0.000000 3.512497 4.389180 2.604120 0.000000 3.512534 2.603982 4.389148 2.399600 0.000000 5.160069 2.603807 2.603830 2.399605 2.399496 0.000000 2.819659 3.820276 3.820251 1.342778 1.342910 2.681141 0.000000 1.945608 5.015764 5.015797 2.413112 2.413220 4.171822 1.490681 0.000000 4.616773 1.707993 3.820126 2.681187 1.342722 1.342833 2.244333 3.612991 0.000000 4.616767 3.819964 1.708154 1.342843 2.680994 1.342722 2.244209 3.612935 2.244200 0.000000 2.495778 5.019845 5.871725 3.295419 2.565210 4.689283 2.151481 1.093387 3.877902 4.363558 0.000000 2.495756 5.871795 5.019686 2.565035 3.295490 4.689246 2.151405 1.093349 4.363606 3.877836 1.783700 0.000000 0.8508082 0.3952986 0.2846916 -10.06766 -10.06765 -10.03744 -9.97388 -9.22822 -9.22818 -7.05382 -7.05379 -7.04089 -7.04086 -7.03838 -7.03835 -1.02802 -0.91960 -0.91129 -0.82909 -0.82850 -0.79254 -0.70090 -0.64326 -0.60949 -0.57846 -0.50060 -0.48272 -0.44724 -0.43450 -0.41048 -0.40651 -0.39420 -0.35935 -0.34527 -0.31401 -0.30679 -0.30412 -0.29651 -0.27004 -0.26797 -0.26131 -0.25963 -0.13514 -0.12356 -0.04809 -0.01877 0.01299 0.01513 0.03827 0.04287 0.05737 0.11738 0.12968 0.13907 0.15317 0.17607 0.17654 0.20669 0.20926 0.24965 0.25820 0.28246 0.30253 0.31407 0.31546 0.31963 0.33546 0.37125 0.37744 0.39045 0.41237 0.44017 0.45640 0.47482 0.49141 0.52141 0.52352 0.54363 0.55591 0.56565 0.58486 0.60635 0.65222 0.66802 0.67955 0.68566 0.69940 0.70474 0.71172 0.75391 0.79169 0.80867 0.92400 0.92561 1.00155 1.08296 1.11671 1.18589 1.29100 1.34723 1.36861 5.82827 5.84120 5.84838 5.85812 5.86510 5.86940 6.53516 8.80341 8.88333 22.36251 22.37711 22.39062 22.58072 31.42274 31.45244 31.47208 217.69903 217.80961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74722 -100.74719 -14.06808 -14.06251 -14.06250 -10.06766 -10.06765 -10.03744 -9.97388 -9.22822 -9.22818 -7.05382 -7.05379 -7.04089 -7.04086 -7.03838 -7.03835 -1.02802 -0.91960 -0.91129 -0.82909 -0.82850 -0.79254 -0.70090 -0.64326 -0.60949 -0.57846 -0.50060 -0.48272 -0.44724 -0.43450 -0.41048 -0.40651 -0.39420 -0.35935 -0.34527 -0.31401 -0.30679 -0.30412 -0.29651 -0.27004 -0.26797 -0.26131 -0.25963 -0.13514 -0.12356 -0.04809 -0.01877 0.01299 0.01513 0.03827 0.04287 0.05737 0.11738 0.12968 0.13907 0.15317 0.17607 0.17654 0.20669 0.20926 0.24965 0.25820 0.28246 0.30253 0.31407 0.31546 0.31963 0.33546 0.37125 0.37744 0.39045 0.41237 0.44017 0.45640 0.47482 0.49141 0.52141 0.52352 0.54363 0.55591 0.56565 0.58486 0.60635 0.65222 0.66802 0.67955 0.68566 0.69940 0.70474 0.71172 0.75391 0.79169 0.80867 0.92400 0.92561 1.00155 1.08296 1.11671 1.18589 1.29100 1.34723 1.36861 5.82827 5.84120 5.84838 5.85812 5.86510 5.86940 6.53516 8.80341 8.88333 22.36251 22.37711 22.39062 22.58072 31.42274 31.45244 31.47208 217.69903 217.80961 -0.00002 -0.00002 0.00004 0.00005 0.00006 -0.00004 -0.00024 -0.00048 0.00005 -0.00017 -0.00035 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00674 0.00006 -0.03324 -0.00847 -0.00038 0.44068 0.35990 0.00001 -0.19876 0.00004 -0.03403 0.06087 -0.00002 -0.00752 0.00006 -0.13457 -0.00006 -0.00869 -0.04643 -0.00464 -0.00001 0.00140 0.00000 -0.00331 0.00001 0.00138 0.00000 0.07582 0.00000 -0.16647 -0.01861 -0.00042 -0.02198 -0.03503 -0.00001 -0.04366 0.09326 0.03022 -0.00006 -0.00037 0.00542 -0.00009 0.00010 0.02443 0.00149 0.03787 -0.00004 -0.00004 -0.00094 -0.07964 0.00006 -0.01319 -0.00947 0.06557 -0.00003 0.12697 0.00001 -0.01344 -0.01912 -0.05592 -0.00004 0.00306 0.00004 -0.09439 0.00000 0.00475 0.00001 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0.02925 -0.06561 0.15224 -0.06519 0.04791 -0.05107 -0.01272 -0.14715 -0.23344 0.08237 -0.32785 0.12568 -0.27666 -1.37950 -1.28325 -0.05568 0.60702 0.50694 -1.24786 -0.22602 0.90398 -0.24962 1.09576 -0.50386 -0.37027 -0.47245 -0.65758 0.05062 0.12971 0.31974 0.82064 0.09597 -0.19370 -0.10611 0.07745 -0.55249 -0.14993 0.07639 0.15018 -0.39758 0.31633 -0.19998 -0.48561 0.08104 0.05272 0.04810 -0.12308 0.21602 -0.08341 0.14961 0.55518 0.38888 -0.55833 -1.75271 0.79929 0.03315 -2.19603 -0.53660 1.17842 0.14021 0.44353 0.32627 0.01196 0.01399 0.01446 -0.02091 -0.01847 0.00277 -0.05586 -0.11398 0.01474 -0.07134 0.02417 -0.03451 -0.13244 -0.00269 0.01536 -0.02995 -0.02343 0.00261 -0.00001 -0.00001 0.00004 -0.00006 0.00004 -0.00001 -0.00025 -0.00012 -0.00019 -0.00017 -0.00033 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00420 0.00272 -0.01174 -0.00077 -0.00375 0.05793 -0.05006 -0.01168 0.11556 0.02754 0.07834 0.00437 0.08269 -0.09989 0.20429 -0.03579 -0.00342 0.01592 -0.07231 0.00596 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0.00859 0.04470 -0.05884 0.00583 -0.01592 0.02246 -0.02787 -0.02185 -0.02904 -0.06569 -0.15221 -0.06520 -0.04792 -0.05109 -0.01299 0.13994 -0.23803 0.08201 0.32776 0.12560 -0.27631 -1.37689 1.28711 -0.05414 0.59121 -0.52395 1.24550 -0.23653 0.90476 -0.24967 -1.09557 0.50314 0.35940 -0.47960 0.65766 0.05077 0.12986 0.31983 -0.82152 0.09568 0.19368 -0.10631 0.07748 -0.55257 0.14905 0.07768 -0.14997 -0.39798 -0.31646 -0.19996 0.48564 0.08125 0.05326 -0.04841 -0.12322 -0.21623 -0.08329 -0.14931 0.55479 -0.38952 -0.55752 -1.75992 -0.78256 0.03224 2.19638 0.53617 1.17905 0.14030 0.44380 -0.32616 0.01196 -0.01389 0.01448 -0.02093 0.01844 -0.00273 -0.05586 -0.11404 -0.01489 -0.07131 -0.02424 -0.03450 -0.13247 -0.00270 0.01537 0.02995 -0.02344 -0.00264 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.21453 0.77334 1.23757 1.38301 1.03461 0.43863 0.53711 0.24564 0.02691 0.02275 0.02168 0.74385 1.22398 0.97503 1.00888 1.10533 0.89202 1.79944 1.78804 1.80071 0.22665 0.22758 0.22721 0.89184 0.74618 0.90002 0.82490 0.59746 0.90934 0.74385 1.22398 0.97503 1.00888 1.10533 0.89205 1.79944 1.78804 1.80071 0.22665 0.22758 0.22721 0.89175 0.74619 0.90005 0.82483 0.59760 0.90944 1.15976 0.83023 0.89791 0.71532 0.97579 1.10164 0.86610 -0.05046 0.16749 0.25178 1.15976 0.83023 0.89788 0.71529 0.97585 1.10157 0.86615 -0.05042 0.16746 0.25181 1.15974 0.83029 0.89547 0.69572 1.14989 0.91440 0.88164 0.23754 -0.17371 0.26602 1.17444 0.81406 0.79301 0.27976 0.93361 0.86990 0.75128 -0.12077 0.13009 0.21036 1.17429 0.81410 0.71933 0.90010 0.84293 1.00730 0.81286 0.08942 0.31835 0.13439 1.17432 0.81418 0.78586 0.45088 0.89928 0.88327 0.80467 0.20124 0.06242 0.21226 1.17432 0.81418 0.78584 0.45097 0.89925 0.88325 0.80463 0.20123 0.06243 0.21225 0.50742 0.17932 0.50743 0.17929 0.5038 -0.0005 1.5736 1.6523 -84.1900 -83.9119 -76.3778 0.0028 2.9362 0.0026 -2.6967 -2.4187 5.1154 0.0028 2.9362 0.0026 -24.1980 -0.0068 31.2327 -21.4976 0.0025 21.5361 -3.1021 -0.0001 9.2738 0.0022 -2124.1461 -1254.8226 -201.4196 0.0352 72.4622 0.0516 0.0019 57.6957 -0.0176 -537.3491 -346.5039 -246.2149 0.0057 30.2481 0.0114 0 0 0 0 0 0 0 0 0 0 0 0 240.87289999999996 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 6.021741 0.000000 6.021707 5.366060 0.000000 3.597691 4.501946 2.691247 0.000000 3.597663 2.691248 4.501951 2.427242 0.000000 5.234763 2.687862 2.687863 2.421082 2.421086 0.000000 2.880539 3.948078 3.948072 1.372797 1.372807 2.736490 0.000000 2.028819 5.147434 5.147432 2.458630 2.458629 4.233000 1.496576 0.000000 4.694992 1.792674 3.923314 2.709334 1.353396 1.356862 2.293149 3.669123 0.000000 4.695076 3.923301 1.792674 1.353405 2.709336 1.356849 2.293152 3.669132 2.269573 0.000000 2.551113 5.132411 6.015614 3.347087 2.597962 4.751251 2.157313 1.097156 3.926926 4.425493 0.000000 2.551114 6.015610 5.132421 2.597959 3.347095 4.751254 2.157312 1.097156 4.425506 3.926921 1.834846 0.000000 0.8007144 0.3783466 0.2718240 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= 117 117 117 118 118 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2556 NPrTT= 12289 LenC2= 2361 LenP2D= 8071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 3.44D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 119 119 119 119 119 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1250.58342532697 -1250.54495841808 0.038466908888 -1250.74886751441 -0.203909096329 -1250.74937266104 -0.000505146627 -1250.75810837649 -0.008735715448 -1250.75875518440 -0.000646807910 -1250.75890168333 -0.000146498931 -1250.75890591059 -0.000004227257 -1250.75890644649 -0.000000535902 -1250.75890645623 -0.000000009741 -1250.75890645787 -0.000000001641 -1250.75890645806 -0.000000000190 -1250.75890645805 0.000000000007 -1250.75890646 13 1.238766406220e+03 -4.198956704596e+03 1.085594612833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28251578. IVT= 63949 IEndB= 63949 NGot= 939524096 MDV= 912216877 LenX= 912216877 LenY= 912201795 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.98228011e-01 -1.90442879e-04 6.19088669e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 17 17 7 7 7 6 6 6 6 1 1 0.013305244 -0.000005396 -0.020958855 -0.020835286 -0.035826078 -0.004333346 -0.020794991 0.035756626 -0.004341207 -0.001446847 0.013891030 0.000369867 -0.001327336 -0.013843517 0.000438319 -0.010179686 -0.000036873 -0.002142262 0.034173246 -0.000074603 0.008808681 -0.000748230 -0.000016433 0.021639914 0.005136581 0.008267894 0.000415842 0.005133209 -0.008132061 0.000510470 -0.001213270 -0.004889859 -0.000209087 -0.001202634 0.004909269 -0.000198337 0.035826078 0.013470586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.77023988198 -1250.77031656187 -0.000076679884 -1250.77031533704 0.000001224830 -1250.77031902098 -0.000003683945 -1250.77031947797 -0.000000456987 -1250.77031956911 -0.000000091136 -1250.77031957267 -0.000000003567 -1250.77031957330 -0.000000000627 -1250.77031957334 -0.000000000037 -1250.77031957334 -0.000000000002 -1250.77031957 10 1.238051638415e+03 -4.168365189691e+03 1.070779393326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28251578. IVT= 63949 IEndB= 63949 NGot= 939524096 MDV= 912216877 LenX= 912216877 LenY= 912201795 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= 7381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745209 -100.745209 -14.076582 -14.071553 -14.071549 -10.076242 -10.076239 -10.049709 -9.987936 -9.224139 -9.224113 -7.050334 -7.050333 -7.036763 -7.036761 -7.034679 -7.034677 -1.016685 -0.905676 -0.903166 -0.810704 -0.809529 -0.783341 -0.705343 -0.644944 -0.614270 -0.572337 -0.494799 -0.474782 -0.442059 -0.433371 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0.00138 0.00011 -0.00022 -0.00013 -0.00008 0.00023 -0.00007 -0.01013 0.00054 0.00570 0.00043 -0.00405 -0.00956 -0.01260 -0.00066 0.01410 0.00285 0.03392 0.01574 0.05028 -0.05083 0.09312 0.04463 -0.01140 0.03936 -0.06270 0.00708 -0.01485 -0.01840 0.02449 -0.01077 -0.03308 -0.05870 -0.13934 -0.05782 0.04964 -0.05475 -0.01437 -0.09278 -0.21114 0.15597 0.33397 -0.17292 -0.05510 -1.32142 1.17803 -0.29554 0.60055 0.73993 -0.17904 1.32546 0.70489 -0.37084 -1.13804 -0.11729 -0.39602 0.24857 0.92128 -0.18955 -0.92467 0.13696 -0.18353 0.26137 -0.11372 0.28286 0.01412 -0.46197 0.09267 0.05215 0.18703 -0.39563 -0.25322 -0.07516 -0.54506 0.07226 0.05949 0.05689 0.07548 0.15850 -0.03858 -0.09881 0.44943 -0.42750 -0.58945 -1.67696 -0.76394 0.05260 2.11641 -0.87953 1.16648 0.09761 0.38428 -0.33605 0.00787 0.01432 0.01399 -0.02918 -0.02152 -0.00660 -0.01441 -0.10408 0.00807 -0.07144 0.02850 -0.02447 -0.12223 -0.00392 0.01428 -0.03565 -0.02061 0.00113 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.21689 0.77168 1.23475 1.38106 1.02201 0.45343 0.54575 0.26188 0.02574 0.02348 0.02129 0.74387 1.22396 0.97533 1.00919 1.10535 0.90231 1.79873 1.78696 1.80107 0.22709 0.22814 0.22747 0.87809 0.72633 0.90118 0.84134 0.62806 0.92903 0.74387 1.22396 0.97533 1.00919 1.10535 0.90231 1.79873 1.78697 1.80107 0.22709 0.22814 0.22747 0.87807 0.72637 0.90116 0.84131 0.62812 0.92900 1.15980 0.83023 0.89755 0.73405 0.96743 1.09403 0.85798 -0.04485 0.17808 0.25576 1.15980 0.83023 0.89755 0.73405 0.96747 1.09399 0.85798 -0.04479 0.17802 0.25576 1.15979 0.83027 0.89702 0.71195 1.14326 0.90454 0.87694 0.23790 -0.17900 0.26892 1.17453 0.81408 0.79449 0.30107 0.92268 0.84645 0.74514 -0.11182 0.11575 0.21095 1.17438 0.81411 0.72338 0.89398 0.83070 1.00728 0.78316 0.08964 0.30078 0.15166 1.17442 0.81424 0.77871 0.49164 0.87849 0.85766 0.79099 0.19334 0.06094 0.21173 1.17442 0.81424 0.77871 0.49164 0.87848 0.85767 0.79099 0.19331 0.06097 0.21172 0.50414 0.18417 0.50414 0.18417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl Cl N N N C C C C H H 0.042030 0.066504 0.066505 0.069940 0.069941 0.148424 0.186671 -0.769073 -0.252157 -0.252160 0.311688 0.311687 0.00000 3.67841948e-01 7.17906301e-05 6.69590881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9350 0.0002 1.7019 1.9418 -84.1962 -84.9029 -76.7987 0.0004 3.1102 0.0006 -2.2303 -2.9370 5.1673 0.0004 3.1102 0.0006 -20.5026 -0.0110 33.2029 -19.2266 -0.0002 22.9013 -1.2254 -0.0018 10.0685 0.0028 -2209.2748 -1329.2105 -214.2749 -0.0339 75.1169 -0.0218 0.0467 58.9416 0.0517 -562.7370 -360.6390 -261.6446 0.0159 32.3071 -0.0090 0 -1250.7703196 7.146E-9 1.028E-4 -1.6581654,-2.1835817,3.8417471,0.0002605,2.312376,0.000458 C01 [X(C4H2Br1Cl2N3)] 0.3678419 0.0000718 0.6695909 @ 0.000035289 -0.000000021 -0.000109877 -0.000014836 0.000012401 -0.000015223 -0.000018240 -0.000012829 -0.000002735 -0.000133425 -0.000178196 -0.000116803 -0.000125613 0.000180881 -0.000136238 -0.000076121 -0.000004878 -0.000040116 0.000114996 -0.000003047 0.000238326 -0.000131748 0.000000773 0.000006174 0.000145555 -0.000197751 0.000092920 0.000164679 0.000202772 0.000042994 0.000019593 -0.000003404 0.000020236 0.000019872 0.000003298 0.000020343 240.87289999999996 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035641 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2BrCl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.87289999999996 0 1 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17524.inp" -scrdir="/scratch/" chk=000035641-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 000035641 1 2 3 4 5 6 7 8 9 10 11 12 79 35 35 14 14 14 12 12 12 12 1 1 78.9183361 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 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 (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| 0.000218 0.000103 0.004015 0.001535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.144095e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.7638426206 121 267 121 44 44 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 240.87289999999996 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 6.021741 0.000000 6.021707 5.366059 0.000000 3.597691 4.501946 2.691247 0.000000 3.597662 2.691248 4.501951 2.427243 0.000000 5.234762 2.687862 2.687863 2.421082 2.421086 0.000000 2.880538 3.948078 3.948072 1.372798 1.372807 2.736490 0.000000 2.028819 5.147434 5.147432 2.458630 2.458629 4.233000 1.496576 0.000000 4.694992 1.792673 3.923314 2.709335 1.353396 1.356862 2.293150 3.669123 0.000000 4.695076 3.923301 1.792673 1.353405 2.709337 1.356849 2.293152 3.669132 2.269574 0.000000 2.551113 5.132410 6.015614 3.347087 2.597962 4.751250 2.157312 1.097156 3.926926 4.425493 0.000000 2.551113 6.015610 5.132422 2.597960 3.347095 4.751254 2.157312 1.097155 4.425507 3.926921 1.834846 0.000000 C4H2BrCl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 240.87289999999996 AuxInfo=1/0/N:8,7,9,10,1,2,3,5,4,6/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,8.2,9.2,10.2/rA:12BrClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.8007144 0.3783466 0.2718240 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= 2556 NPrTT= 12289 LenC2= 2361 LenP2D= 8071. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 3.44D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 119 119 119 119 119 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1250.60505706605 -1250.54297227714 0.062084788913 -1250.76124879047 -0.218276513331 -1250.76033759105 0.000911199418 -1250.76970079081 -0.009363199761 -1250.77009323006 -0.000392439242 -1250.77030712548 -0.000213895426 -1250.77031461542 -0.000007489935 -1250.77031547547 -0.000000860052 -1250.77031549432 -0.000000018846 -1250.77031549676 -0.000000002445 -1250.77031549682 -0.000000000054 -1250.77031549684 -0.000000000024 -1250.77031550 13 1.238051626113e+03 -4.168365305368e+03 1.070779521137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=28252012. IVT= 64383 IEndB= 64383 NGot= 4160749568 MDV= 4133441915 LenX= 4133441915 LenY= 4133426833 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 4160749323 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=28222083. 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 38 vectors produced by pass 0 Test12= 8.69D-15 2.56D-09 XBig12= 2.50D+02 9.39D+00. AX will form 38 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.69D-15 2.56D-09 XBig12= 9.37D+01 2.14D+00. 36 vectors produced by pass 2 Test12= 8.69D-15 2.56D-09 XBig12= 6.74D-01 1.50D-01. 36 vectors produced by pass 3 Test12= 8.69D-15 2.56D-09 XBig12= 1.44D-03 7.10D-03. 35 vectors produced by pass 4 Test12= 8.69D-15 2.56D-09 XBig12= 7.11D-07 1.69D-04. 13 vectors produced by pass 5 Test12= 8.69D-15 2.56D-09 XBig12= 9.85D-11 1.70D-06. 3 vectors produced by pass 6 Test12= 8.69D-15 2.56D-09 XBig12= 3.93D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 197 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.508 0.002 116.165 1.004 -0.002 57.273 219.823 0.001 237.744 7.092 -0.001 101.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT220.800S Fri May 5 12:23:56 2017 -100.74521 -100.74521 -14.07658 -14.07155 -14.07155 -10.07624 -10.07624 -10.04972 -9.98794 -9.22414 -9.22411 -7.05033 -7.05033 -7.03676 -7.03676 -7.03468 -7.03468 -1.01669 -0.90567 -0.90316 -0.81070 -0.80953 -0.78334 -0.70534 -0.64494 -0.61427 -0.57234 -0.49480 -0.47478 -0.44206 -0.43337 -0.41569 -0.40185 -0.38362 -0.36264 -0.34049 -0.31001 -0.30379 -0.30236 -0.29674 -0.27249 -0.27024 -0.26613 -0.26404 -0.14953 -0.13034 -0.06835 -0.05967 -0.02709 0.00516 0.03580 0.04165 0.05009 0.10734 0.11687 0.12937 0.14745 0.16461 0.16745 0.21025 0.21639 0.24311 0.25763 0.27126 0.29690 0.30797 0.31272 0.31972 0.33967 0.36033 0.36505 0.36601 0.40814 0.43773 0.43874 0.47242 0.48599 0.49132 0.52045 0.53814 0.55217 0.55901 0.58734 0.61111 0.64978 0.66587 0.67774 0.68552 0.69868 0.69899 0.70672 0.75110 0.80171 0.81061 0.90897 0.94039 0.97879 1.08747 1.10911 1.15953 1.28507 1.34197 1.36437 5.83086 5.84276 5.84925 5.85975 5.86371 5.87063 6.23793 8.75431 8.84727 22.34181 22.36415 22.37122 22.56044 31.41284 31.44130 31.46028 217.64206 217.76111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl Cl N N N C C C C H H 0.042000 0.066506 0.066506 0.069956 0.069958 0.148406 0.186541 -0.768933 -0.252142 -0.252145 0.311674 0.311674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl Cl N N N C C C C 0.042000 0.066506 0.066506 0.069956 0.069958 0.148406 0.186541 -0.145585 -0.252142 -0.252145 0.00000 2.86421718e-01 -1.56547899e-05 7.08264975e-01 1.24508434e+02 1.95921104e-03 1.16165167e+02 1.00386938e+00 -1.55725973e-03 5.72726021e+01 -5.9311 0.0029 0.0032 0.0032 6.6530 7.9744 35.4024 64.1051 141.3915 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 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 35.3548 64.1037 141.3915 153.1558 187.4048 220.4383 240.5864 384.3209 424.2438 464.2167 511.8045 586.8394 632.3264 693.3445 784.9352 815.0632 886.5966 892.1703 906.5158 1087.7041 1178.1648 1206.7694 1233.6207 1234.4555 1342.6818 1423.4282 1425.2403 1450.0667 3090.0819 3188.2271 11.5866 24.1592 16.2708 14.5314 19.2490 18.2551 3.0884 22.4332 11.6454 5.3840 7.8384 7.3299 12.3562 8.5248 8.6681 10.8438 12.3630 1.6707 8.7808 1.5242 8.5868 12.3251 1.1553 3.2027 5.9113 8.6644 1.4410 4.7443 1.0558 1.1129 0.0085 0.0585 0.1916 0.2008 0.3983 0.5226 0.1053 1.9522 1.2349 0.6836 1.2097 1.4873 2.9108 2.4145 3.1466 4.2444 5.7257 0.7835 4.2514 1.0625 7.0225 10.5752 1.0359 2.8755 6.2788 10.3433 1.7246 5.8776 5.9400 6.6650 0.6947 0.4915 0.0860 0.0014 0.0283 0.8792 4.1875 5.2473 6.9547 2.6572 6.5316 48.5886 0.0324 6.1227 129.2623 6.3282 8.5606 29.5852 7.1875 3.9120 39.6869 101.6114 8.5216 244.1485 29.9991 511.3080 71.3934 420.5422 4.0082 0.1506 35 17 17 7 7 7 6 6 6 6 1 1 0.00 0.21 0.00 -0.23 -0.02 0.09 0.23 -0.02 -0.09 0.09 -0.18 0.00 -0.09 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 -0.32 0.00 -0.09 -0.08 0.02 0.09 -0.08 -0.02 0.02 -0.47 -0.26 -0.02 -0.47 0.26 0.36 0.00 0.09 -0.26 0.01 0.15 -0.26 -0.01 0.15 -0.06 0.00 -0.33 -0.06 0.00 -0.33 -0.22 0.00 0.09 -0.04 0.00 -0.38 -0.07 0.00 -0.25 -0.16 0.00 -0.08 -0.16 0.00 -0.08 -0.18 0.00 -0.19 -0.18 -0.01 -0.19 -0.07 0.00 0.03 -0.04 0.00 0.24 -0.04 0.00 0.24 0.04 0.00 -0.05 0.04 0.00 -0.05 0.28 0.00 -0.72 0.03 0.00 -0.04 -0.01 0.00 0.05 0.14 0.00 -0.33 0.14 0.00 -0.33 -0.02 0.00 0.06 -0.02 0.00 0.06 0.00 0.02 0.00 0.03 0.00 -0.14 -0.03 0.00 0.14 0.22 -0.01 -0.60 -0.22 -0.01 0.60 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.10 -0.01 0.24 0.10 -0.01 -0.24 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.14 0.00 -0.09 -0.25 0.23 -0.11 -0.25 -0.23 -0.11 -0.04 0.02 0.40 -0.04 -0.02 0.40 0.23 0.00 -0.25 0.01 0.00 0.33 0.14 0.00 0.04 0.07 0.01 0.09 0.07 -0.01 0.09 0.25 0.00 0.00 0.25 0.00 0.00 -0.15 0.00 0.07 -0.13 0.25 -0.02 -0.13 -0.25 -0.02 0.33 0.03 -0.30 0.33 -0.03 -0.30 0.15 0.00 0.35 0.25 0.00 -0.18 0.12 0.00 0.12 0.23 0.00 -0.01 0.23 0.00 -0.01 0.05 0.00 0.14 0.05 0.00 0.14 0.00 0.00 0.00 -0.10 -0.01 -0.04 0.10 -0.01 0.04 -0.04 -0.05 -0.01 0.04 -0.05 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.02 -0.07 0.01 -0.02 -0.07 -0.01 0.18 0.54 0.32 -0.18 0.54 -0.32 0.01 0.00 0.00 0.25 0.41 0.08 0.25 -0.41 0.08 -0.20 -0.10 -0.02 -0.20 0.10 -0.02 -0.33 0.00 -0.15 -0.15 0.00 -0.08 -0.17 0.00 -0.14 -0.16 0.16 -0.02 -0.16 -0.16 -0.02 -0.19 0.00 -0.12 -0.19 0.00 -0.12 0.00 0.00 0.00 0.15 0.23 0.05 -0.15 0.23 -0.05 -0.07 -0.37 -0.03 0.07 -0.37 0.03 0.00 -0.07 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 0.05 -0.06 0.02 -0.05 -0.06 -0.02 0.28 0.24 0.27 -0.28 0.24 -0.27 0.00 0.00 0.00 -0.04 0.07 -0.02 0.04 0.07 0.02 -0.19 0.04 -0.07 0.19 0.04 0.07 0.00 -0.24 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.21 -0.14 0.07 -0.21 -0.14 -0.07 -0.28 -0.36 -0.35 0.28 -0.36 0.35 -0.05 0.00 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.06 0.12 0.01 -0.06 0.12 0.21 0.00 -0.06 0.00 0.00 -0.29 0.00 0.00 -0.57 0.01 -0.04 0.15 0.01 0.04 0.15 -0.14 0.04 -0.45 -0.14 -0.04 -0.45 0.04 0.00 -0.04 0.02 0.02 0.01 0.02 -0.02 0.01 0.02 0.16 0.00 0.02 -0.16 0.00 0.28 0.00 0.13 -0.27 0.00 -0.02 -0.51 0.00 0.12 0.06 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0.01 0.08 0.23 -0.01 0.08 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.05 -0.03 0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.00 -0.06 -0.05 -0.02 0.06 -0.05 0.02 -0.04 -0.21 -0.65 0.04 -0.21 0.65 0.00 0.00 0.00 0.03 0.03 0.01 0.03 -0.03 0.01 -0.26 0.08 -0.06 -0.26 -0.08 -0.06 0.40 0.00 0.16 -0.06 0.00 -0.14 0.37 0.00 0.14 -0.20 -0.12 -0.09 -0.20 0.12 -0.09 0.39 0.01 0.18 0.39 -0.01 0.18 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.01 0.02 0.07 0.01 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.03 0.06 0.01 -0.03 0.06 -0.01 0.64 0.01 -0.25 -0.64 0.01 0.25 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.30 -0.08 0.10 -0.30 -0.08 -0.10 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.40 -0.05 0.14 -0.40 -0.05 -0.14 0.41 0.04 -0.10 -0.41 0.04 0.10 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 0.04 0.00 -0.09 0.20 -0.03 -0.09 -0.20 -0.03 0.17 0.00 0.06 0.04 0.00 0.01 -0.01 0.00 -0.01 0.03 0.66 0.01 0.03 -0.66 0.01 0.01 0.02 0.01 0.01 -0.02 0.01 0.00 0.00 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1695.11 1736.27 1774.90 1776.10 1931.82 2047.99 2050.60 2086.32 4445.93 4587.14 0.061249 0.070605 0.071549 0.023166 -1250.709066 -1250.699710 -1250.698766 -1250.747149 44.305 31.826 101.831 0.000 0.000 0.000 0.889 2.981 42.339 0.889 2.981 32.634 42.528 25.864 26.858 1 0.594 1.982 5.504 2 0.597 1.971 4.327 3 0.615 1.912 2.785 4 0.619 1.899 2.633 5 0.632 1.857 2.253 6 0.647 1.810 1.955 7 0.658 1.778 1.799 8 0.753 1.504 1.022 9 0.786 1.418 0.878 10 0.822 1.329 0.754 11 0.867 1.224 0.629 12 0.944 1.060 0.473 0.220958e-10 -10.655690 -24.535633 0.328766e+18 17.516887 40.334122 0.497176e-25 -25.303490 -58.263439 1 0.585419e+01 0.767467 1.767158 2 0.321980e+01 0.507828 1.169318 3 0.143756e+01 0.157627 0.362949 4 0.132272e+01 0.121468 0.279692 5 0.106896e+01 0.028961 0.066686 6 0.897155e+00 -0.047132 -0.108526 7 0.814794e+00 -0.088952 -0.204820 8 0.469028e+00 -0.328801 -0.757092 9 0.412542e+00 -0.384532 -0.885417 10 0.365117e+00 -0.437567 -1.007536 11 0.317745e+00 -0.497921 -1.146505 12 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