Gaussian 09 GINC-KIMIK2033 CBGUSER 000035639 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 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15608.inp" -scrdir="/scratch/" chk=000035639.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 000035639 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 14 14 14 12 12 12 12 1 1 34.9688527 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 1.7783 1.708 1.7081 1.3427 1.3427 1.343 1.3428 1.3428 1.3428 1.4907 1.0943 1.0944 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 6 113.3714 113.3658 113.3683 126.6283 116.6891 116.6826 110.7153 108.0112 108.0138 110.9096 110.9114 108.1629 116.6932 116.6764 126.6305 116.6915 116.6727 126.6358 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 -0.0132 179.9885 179.968 0.0181 0.0067 -179.9951 179.9819 -0.0035 -179.978 0.0075 -179.9654 -0.0155 -90.0071 150.1012 29.889 89.9945 -29.8972 -150.1094 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= 2926 NPrTT= 14074 LenC2= 2571 LenP2D= 8602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.57D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.01728 0.02429 0.02448 0.02449 0.02454 0.05569 0.06801 0.07767 0.15155 0.16000 0.18350 0.22163 0.24882 0.25000 0.25000 0.25000 0.25130 0.25879 0.30606 0.33582 0.34316 0.34427 0.34935 0.50991 0.51719 0.55881 0.56575 0.56587 0.59640 RFO step: Lambda=-1.06729603D-06. 1 2 3 0.00161244 0.00000250 0.00000000 0.00000264 0.00000216 0.00000216 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 3.56818 3.38878 3.38877 2.59258 2.55792 2.59259 2.55790 2.56374 2.56373 2.83386 2.07262 2.07262 1.99879 1.99879 1.98137 2.16963 2.05677 2.05677 1.89366 1.84937 1.84937 1.94429 1.94429 1.97599 2.04113 2.03323 2.20882 2.04113 2.03324 2.20881 -0.01648 3.12035 3.14077 0.00290 0.01658 -3.12024 -3.14055 -0.00313 3.12890 -0.00853 -3.12923 0.00866 -1.56860 2.68535 0.46063 1.56854 -0.46069 -2.68541 0.00037 -0.00030 -0.00030 -0.00008 0.00001 -0.00008 0.00001 0.00013 0.00014 -0.00007 0.00002 0.00002 0.00013 0.00013 0.00005 -0.00007 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00005 0.00009 0.00003 -0.00012 0.00009 0.00003 -0.00012 0.00003 -0.00005 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00031 -0.00031 -0.00009 0.00000 -0.00009 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00009 0.00009 0.00010 -0.00004 0.00002 0.00002 0.00001 0.00012 0.00012 0.00002 0.00002 -0.00026 0.00008 0.00005 -0.00012 0.00008 0.00005 -0.00012 -0.00014 0.00012 -0.00022 0.00019 0.00020 -0.00007 0.00033 -0.00032 -0.00029 0.00035 0.00013 -0.00029 -0.00012 -0.00028 0.00004 0.00013 -0.00004 0.00029 0.00168 -0.00096 -0.00095 -0.00023 -0.00013 -0.00023 -0.00013 0.00020 0.00021 -0.00041 0.00003 0.00002 0.00042 0.00042 0.00017 -0.00029 0.00013 0.00014 -0.00056 -0.00041 -0.00041 0.00062 0.00063 -0.00001 0.00032 0.00003 -0.00035 0.00032 0.00002 -0.00034 0.00187 -0.00310 -0.00068 -0.00061 -0.00232 0.00265 -0.00019 0.00160 0.00129 -0.00050 0.00004 -0.00004 0.00232 0.00281 0.00184 -0.00232 -0.00183 -0.00281 0.00163 -0.00127 -0.00126 -0.00032 -0.00013 -0.00032 -0.00013 0.00022 0.00023 -0.00044 0.00004 0.00004 0.00051 0.00051 0.00027 -0.00033 0.00015 0.00015 -0.00055 -0.00029 -0.00029 0.00064 0.00064 -0.00028 0.00040 0.00007 -0.00047 0.00040 0.00007 -0.00046 0.00173 -0.00298 -0.00091 -0.00041 -0.00212 0.00258 0.00013 0.00129 0.00100 -0.00015 0.00017 -0.00033 0.00220 0.00253 0.00187 -0.00220 -0.00187 -0.00252 3.56981 3.38752 3.38751 2.59226 2.55778 2.59227 2.55777 2.56396 2.56396 2.83342 2.07266 2.07266 1.99930 1.99930 1.98164 2.16930 2.05692 2.05692 1.89310 1.84907 1.84908 1.94493 1.94493 1.97571 2.04153 2.03330 2.20835 2.04152 2.03330 2.20835 -0.01475 3.11738 3.13986 0.00248 0.01446 -3.11766 -3.14042 -0.00185 3.12990 -0.00868 -3.12906 0.00833 -1.56640 2.68788 0.46251 1.56634 -0.46256 -2.68793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000102 0.005910 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407615e-06 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 1.8882 1.7933 1.7933 1.3719 1.3536 1.3719 1.3536 1.3567 1.3567 1.4996 1.0968 1.0968 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 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 6 114.5223 114.522 113.5244 124.3109 117.8445 117.8441 108.4984 105.961 105.9611 111.3994 111.3993 113.2159 116.9483 116.4952 126.5561 116.948 116.4959 126.5558 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 -0.9441 178.783 179.953 0.1659 0.9502 -178.7769 -179.9402 -0.1795 179.2728 -0.4888 -179.2917 0.4962 -89.8742 153.8594 26.3923 89.8708 -26.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 5.806396 0.000000 5.806787 5.202400 0.000000 3.408854 4.389132 2.604081 0.000000 3.408828 2.604051 4.389214 2.399600 0.000000 5.080840 2.603812 2.603827 2.399526 2.399576 0.000000 2.694477 3.820344 3.820181 1.342696 1.342975 2.681123 0.000000 1.778322 5.015896 5.015769 2.413130 2.413277 4.171866 1.490743 0.000000 4.531751 1.708022 3.820097 2.681110 1.342815 1.342804 2.244363 3.613083 0.000000 4.531655 3.820001 1.708143 1.342747 2.681071 1.342753 2.244145 3.612924 2.244200 0.000000 2.358688 5.009654 5.857895 3.283668 2.555406 4.675535 2.141095 1.094319 3.865941 4.349954 0.000000 2.358747 5.858219 5.009443 2.555387 3.283932 4.675627 2.141142 1.094353 4.350209 3.865906 1.772500 0.000000 0.8714503 0.6196669 0.3810437 -14.06296 -10.06813 -10.06813 -10.03586 -9.97464 -9.22868 -9.22865 -9.19451 -7.05428 -7.05426 -7.04135 -7.04133 -7.03884 -7.03882 -7.02075 -7.00618 -7.00562 -1.02857 -0.92012 -0.91226 -0.82969 -0.82893 -0.81906 -0.70012 -0.64374 -0.60610 -0.57886 -0.50142 -0.48324 -0.44816 -0.43720 -0.41649 -0.41364 -0.39478 -0.36009 -0.35222 -0.31495 -0.30730 -0.30486 -0.29716 -0.28082 -0.27127 -0.26801 -0.26388 -0.13283 -0.12410 -0.02052 -0.01327 0.01331 0.02848 0.10152 0.12029 0.13849 0.14313 0.17100 0.17681 0.19878 0.20289 0.24206 0.24895 0.27534 0.30267 0.31134 0.31198 0.32251 0.33236 0.36809 0.38304 0.38661 0.45544 0.46466 0.51906 0.52091 0.52978 0.53149 0.56202 0.58262 0.59140 0.60168 0.64037 0.66144 0.67793 0.67974 0.68456 0.69166 0.70032 0.70728 0.72661 0.74629 0.78237 0.79427 0.91055 0.93080 1.00218 1.03704 1.07633 1.11437 1.20799 1.30440 1.34464 1.36541 5.82669 5.84071 5.84842 5.85761 5.86427 5.86876 5.88181 5.88320 5.89232 8.64856 8.80263 8.88296 22.35950 22.37639 22.39194 22.57544 31.42062 31.45074 31.47003 217.52905 217.71468 217.80924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74768 -100.74766 -100.71428 -14.06895 -14.06296 -14.06296 -10.06813 -10.06813 -10.03586 -9.97464 -9.22868 -9.22865 -9.19451 -7.05428 -7.05426 -7.04135 -7.04133 -7.03884 -7.03882 -7.02075 -7.00618 -7.00562 -1.02857 -0.92012 -0.91226 -0.82969 -0.82893 -0.81906 -0.70012 -0.64374 -0.60610 -0.57886 -0.50142 -0.48324 -0.44816 -0.43720 -0.41649 -0.41364 -0.39478 -0.36009 -0.35222 -0.31495 -0.30730 -0.30486 -0.29716 -0.28082 -0.27127 -0.26801 -0.26388 -0.13283 -0.12410 -0.02052 -0.01327 0.01331 0.02848 0.10152 0.12029 0.13849 0.14313 0.17100 0.17681 0.19878 0.20289 0.24206 0.24895 0.27534 0.30267 0.31134 0.31198 0.32251 0.33236 0.36809 0.38304 0.38661 0.45544 0.46466 0.51906 0.52091 0.52978 0.53149 0.56202 0.58262 0.59140 0.60168 0.64037 0.66144 0.67793 0.67974 0.68456 0.69166 0.70032 0.70728 0.72661 0.74629 0.78237 0.79427 0.91055 0.93080 1.00218 1.03704 1.07633 1.11437 1.20799 1.30440 1.34464 1.36541 5.82669 5.84071 5.84842 5.85761 5.86427 5.86876 5.88181 5.88320 5.89232 8.64856 8.80263 8.88296 22.35950 22.37639 22.39194 22.57544 31.42062 31.45074 31.47003 217.52905 217.71468 217.80924 0.00000 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.11684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00146 0.00001 0.00000 0.00059 0.00001 -0.00314 -0.00221 -0.00004 0.02720 0.01873 -0.00001 -0.01297 -0.00001 -0.00244 0.00430 0.00000 -0.00101 0.00928 0.00000 0.00000 -0.00065 -0.00194 -0.00018 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00016 0.00342 -0.00001 0.00318 -0.00765 -0.00002 -0.00462 0.00650 0.00052 0.00000 -0.00211 0.00000 0.00031 0.00193 -0.00001 0.00130 0.00061 0.00000 0.00000 -0.00456 -0.00013 0.00000 -0.00057 0.00202 0.00211 0.00000 0.00111 -0.01339 -0.00003 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1.11734 0.00172 0.44149 -0.27139 0.01957 0.01660 0.01746 -0.02479 0.00262 -0.02086 -0.21460 0.04108 -0.05953 -0.06174 -0.11360 0.02095 -0.07532 0.02164 -0.03596 -0.13494 -0.00039 0.01418 0.02609 -0.01099 -0.02339 0.00382 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00000 -0.00011 -0.00021 -0.00007 -0.00012 -0.00013 -0.00032 -0.00022 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00016 0.00413 0.00273 -0.01297 -0.00375 -0.00382 0.05118 -0.05070 -0.01155 0.11679 0.02757 0.07784 0.00487 0.08535 -0.09734 0.04342 0.19147 0.00122 0.00764 -0.07022 0.00117 0.01012 0.01506 -0.01427 -0.04728 -0.10273 -0.04282 0.03014 -0.03210 -0.00323 0.01031 -0.00180 0.02718 -0.04251 -0.04179 -0.03767 -0.13339 -0.05484 -0.00719 0.04592 -0.02758 0.02515 -0.04004 0.06074 -0.08847 0.06325 -0.03352 0.02043 -0.00136 0.03111 -0.00971 -0.01523 0.01143 0.04263 -0.15884 -0.08301 -0.01232 0.08328 -0.03839 0.02230 -0.10699 0.03604 0.06243 -0.00275 0.00423 0.05751 0.03493 -0.04797 0.05703 -0.00223 -0.01021 0.07708 0.01102 0.05355 -0.01386 0.40696 0.19863 0.28751 -0.03833 1.02543 -0.14543 -0.93077 0.12028 -0.27299 -0.08292 -0.00070 0.00226 -0.00226 0.00404 0.00126 -0.00441 -0.01997 -0.00804 -0.00545 0.02616 0.02118 0.00110 0.01314 0.00142 0.00238 0.00547 -0.00012 -0.00400 0.00353 0.00512 0.00400 0.00021 0.00005 0.00004 0.00001 -0.00021 -0.00066 0.00008 0.00085 0.00070 -0.00019 0.00346 0.00080 0.00153 0.00018 0.00020 -0.00005 -0.00018 0.00000 0.00005 -0.00018 0.00042 -0.00049 -0.00224 -0.01313 0.00108 0.00743 -0.00365 -0.00117 -0.01590 -0.01320 -0.00056 0.01387 -0.00057 0.02862 0.01754 0.03027 -0.04665 0.04865 0.09468 -0.00940 0.04453 -0.05066 0.00042 0.01070 0.02073 -0.03662 -0.05917 -0.16790 -0.06428 0.05861 -0.05103 0.04622 0.03002 -0.05439 0.09735 -0.30284 -0.82361 -0.93451 -1.27202 -0.45556 -0.45966 0.57275 -0.34855 0.90437 -0.18307 0.87487 -1.14984 0.41945 -0.58948 -0.05651 0.87189 0.19075 0.06620 -0.27913 -0.71120 -0.03567 -0.68302 -0.04829 0.02870 0.46077 -0.09130 -0.30216 -0.20322 0.07752 0.38490 0.00074 -0.23108 0.18087 -0.42023 -0.17924 0.22815 0.27129 0.11286 0.52384 0.87751 -0.50298 -0.47795 -1.66328 -0.91131 0.08036 0.31098 -2.28257 0.18269 1.11800 0.00144 0.44163 0.27122 0.01957 -0.01650 0.01750 -0.02476 -0.00262 0.02090 0.21458 0.04111 -0.05949 -0.06176 -0.11361 -0.02108 -0.07528 -0.02177 -0.03590 -0.13491 -0.00039 0.01417 -0.02611 -0.01099 -0.02339 -0.00385 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 0.74383 1.22404 0.97395 1.01182 1.08836 0.91909 1.79677 1.80384 1.78758 0.22800 0.22719 0.22837 0.84501 0.93808 0.73314 0.85070 0.95776 0.61274 0.74385 1.22398 0.97503 1.00889 1.10531 0.89218 1.79943 1.78804 1.80071 0.22664 0.22758 0.22721 0.89179 0.74622 0.90003 0.82404 0.59729 0.90996 0.74385 1.22398 0.97503 1.00889 1.10530 0.89220 1.79943 1.78804 1.80071 0.22664 0.22758 0.22721 0.89172 0.74622 0.90005 0.82398 0.59740 0.91004 1.15977 0.83022 0.89908 0.71158 0.97687 1.10255 0.86322 -0.04785 0.16995 0.25559 1.15977 0.83022 0.89909 0.71180 0.97681 1.10238 0.86320 -0.04768 0.16997 0.25566 1.15974 0.83028 0.89580 0.69529 1.15276 0.91464 0.87790 0.23928 -0.17287 0.26608 1.17444 0.81405 0.79333 0.27309 0.93970 0.86856 0.74718 -0.13368 0.13483 0.21027 1.17423 0.81409 0.72455 0.86003 0.85037 1.01598 0.82117 0.09627 0.28583 0.09310 1.17432 0.81419 0.78607 0.44918 0.90033 0.88331 0.80366 0.20143 0.06421 0.21270 1.17432 0.81419 0.78606 0.44924 0.90034 0.88331 0.80365 0.20142 0.06422 0.21267 0.50769 0.20028 0.50768 0.20031 0.3915 0.0002 1.6388 1.6850 -82.1078 -81.0203 -74.4468 0.0032 3.7183 0.0022 -2.9162 -1.8286 4.7448 0.0032 3.7183 0.0022 1.9537 0.0005 22.6556 -11.3617 0.0052 21.8337 2.6944 0.0019 5.7633 0.0012 -1907.3376 -1244.1366 -165.8579 0.0203 62.2007 0.0295 0.0018 34.6555 -0.0177 -495.3055 -317.8186 -237.8700 0.0041 18.5613 0.0060 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 5.936167 0.000000 5.936143 5.366951 0.000000 3.489023 4.502137 2.692217 0.000000 3.488984 2.692222 4.502137 2.426181 0.000000 5.138361 2.688326 2.688322 2.420796 2.420801 0.000000 2.758795 3.948146 3.948139 1.371934 1.371938 2.735638 0.000000 1.888202 5.149944 5.149938 2.460271 2.460270 4.235102 1.499615 0.000000 4.596100 1.793266 3.923749 2.708923 1.353584 1.356675 2.292575 3.671342 0.000000 4.596187 3.923746 1.793258 1.353591 2.708930 1.356666 2.292581 3.671353 2.269446 0.000000 2.430471 5.133933 6.015531 3.345607 2.598016 4.750998 2.156851 1.096782 3.927337 4.424961 0.000000 2.430472 6.015533 5.133933 2.598008 3.345617 4.750999 2.156850 1.096782 4.424973 3.927327 1.831460 0.000000 0.8176288 0.5943352 0.3643464 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= 121 121 121 121 121 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= 2926 NPrTT= 14074 LenC2= 2555 LenP2D= 8487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.83D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 121 121 121 121 121 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1697.19007830653 -1697.15026907359 0.039809232946 -1697.34486179881 -0.194592725219 -1697.34797042981 -0.003108631006 -1697.35474904069 -0.006778610875 -1697.35553144660 -0.000782405915 -1697.35566811537 -0.000136668763 -1697.35567099481 -0.000002879445 -1697.35569422537 -0.000023230559 -1697.35569445718 -0.000000231811 -1697.35569442527 0.000000031911 -1697.35569447022 -0.000000044947 -1697.35569447049 -0.000000000275 -1697.35569447059 -0.000000000100 -1697.35569447062 -0.000000000026 -1697.35569447061 0.000000000010 -1697.35569447 16 1.693070221908e+03 -5.487961018696e+03 1.362915008798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54037091e-01 6.45810130e-05 6.44765942e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 7 7 7 6 6 6 6 1 1 0.020554816 -0.000006456 -0.034189971 -0.020944092 -0.035797759 -0.003905816 -0.020914497 0.035748756 -0.003920822 -0.000829553 0.013215331 0.000154217 -0.000799766 -0.013046280 0.000212325 -0.009987235 -0.000014595 -0.001715740 0.031584716 -0.000174901 0.007838510 -0.005120052 0.000014167 0.035850929 0.004708409 0.008126993 0.000099036 0.004569936 -0.008048915 0.000186676 -0.001407327 -0.004675913 -0.000296151 -0.001415357 0.004659573 -0.000313192 0.035850929 0.014998880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.36897596012 -1697.36909330664 -0.000117346518 -1697.36909308526 0.000000221386 -1697.36909662115 -0.000003535898 -1697.36913072506 -0.000034103909 -1697.36913024039 0.000000484672 -1697.36913076666 -0.000000526273 -1697.36913101217 -0.000000245507 -1697.36913102750 -0.000000015333 -1697.36913102788 -0.000000000376 -1697.36913102791 -0.000000000026 -1697.36913102793 -0.000000000025 -1697.36913103 12 1.692270901833e+03 -5.450783642181e+03 1.344856061935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 0.74385 1.22400 0.97434 1.01197 1.08974 0.92638 1.79696 1.80374 1.78605 0.22835 0.22747 0.22897 0.84298 0.93379 0.70734 0.88105 0.97178 0.63493 0.74387 1.22396 0.97534 1.00920 1.10539 0.90243 1.79872 1.78695 1.80107 0.22709 0.22814 0.22747 0.87797 0.72621 0.90120 0.84077 0.62785 0.92931 0.74387 1.22396 0.97534 1.00920 1.10539 0.90243 1.79872 1.78696 1.80107 0.22709 0.22814 0.22747 0.87795 0.72625 0.90119 0.84074 0.62790 0.92928 1.15981 0.83023 0.89857 0.73044 0.96828 1.09518 0.85553 -0.04206 0.17982 0.25834 1.15981 0.83023 0.89857 0.73044 0.96832 1.09515 0.85553 -0.04200 0.17976 0.25834 1.15979 0.83027 0.89734 0.71140 1.14566 0.90488 0.87382 0.23960 -0.17864 0.26884 1.17453 0.81408 0.79465 0.29503 0.92638 0.84601 0.74299 -0.12790 0.12001 0.21215 1.17437 0.81408 0.72871 0.86604 0.83379 1.01416 0.77378 0.09529 0.27246 0.11089 1.17442 0.81424 0.77887 0.49004 0.87903 0.85770 0.79029 0.19383 0.06240 0.21190 1.17442 0.81424 0.77887 0.49004 0.87903 0.85771 0.79029 0.19380 0.06243 0.21190 0.50450 0.20161 0.50450 0.20161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C H H -0.013708 0.067067 0.067073 0.065859 0.065865 0.147042 0.202080 -0.683578 -0.252738 -0.252741 0.293891 0.293891 0.00000 3.10644510e-01 8.48106116e-05 7.30883465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7896 0.0002 1.8577 2.0186 -82.1628 -81.9459 -74.8621 0.0002 4.1493 0.0005 -2.5059 -2.2889 4.7948 0.0002 4.1493 0.0005 6.3352 -0.0054 25.3976 -8.6324 0.0014 24.5104 4.9367 -0.0005 6.6880 0.0026 -1977.3186 -1318.2515 -181.6241 -0.0229 66.9995 -0.0118 0.0380 34.9068 0.0437 -517.3289 -330.2422 -253.7644 0.0136 20.3228 -0.0063 0 -1697.369131 5.668E-9 1.958E-4 -1.8630623,-1.7017703,3.5648326,0.0001799,3.0848895,0.0003591 C01 [X(C4H2Cl3N3)] 0.3106445 0.0000848 0.7308835 @ 0.000173638 -0.000000033 -0.000318832 0.000134971 0.000270032 0.000018746 0.000130599 -0.000268000 0.000031045 -0.000014773 -0.000244667 -0.000079193 -0.000009335 0.000245989 -0.000098918 -0.000020059 -0.000003843 -0.000007223 0.000113682 -0.000000623 0.000233370 -0.000334877 0.000000703 0.000274233 -0.000142605 -0.000560561 -0.000017107 -0.000124184 0.000561213 -0.000066860 0.000046396 0.000000520 0.000015392 0.000046546 -0.000000729 0.000015347 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035639 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25649.inp" -scrdir="/scratch/" chk=000035639-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035639 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 14 14 14 12 12 12 12 1 1 34.9688527 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| 0.000569 0.000198 0.004030 0.001569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.840931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.2875709504 128 284 128 49 49 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 0 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 5.936166 0.000000 5.936143 5.366950 0.000000 3.489023 4.502136 2.692216 0.000000 3.488984 2.692222 4.502137 2.426181 0.000000 5.138361 2.688326 2.688321 2.420796 2.420802 0.000000 2.758795 3.948146 3.948138 1.371933 1.371938 2.735638 0.000000 1.888202 5.149944 5.149938 2.460271 2.460270 4.235103 1.499615 0.000000 4.596099 1.793266 3.923748 2.708923 1.353584 1.356675 2.292575 3.671343 0.000000 4.596187 3.923745 1.793257 1.353591 2.708931 1.356666 2.292581 3.671353 2.269446 0.000000 2.430472 5.133932 6.015531 3.345607 2.598016 4.750998 2.156851 1.096783 3.927336 4.424962 0.000000 2.430472 6.015532 5.133933 2.598007 3.345616 4.750998 2.156850 1.096782 4.424972 3.927327 1.831460 0.000000 C4H2Cl3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 196.42189999999994 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:12ClClClN2N2N2C3CC3C3HH/rB:;;;;;s4s5;s1s7;s2s5s6;s3s4s6;s8;s8;/rC:;;;;;;;;;;;; 0.8176289 0.5943352 0.3643464 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= 2926 NPrTT= 14074 LenC2= 2555 LenP2D= 8487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.83D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 121 121 121 121 121 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1697.20974760651 -1697.14443560724 0.065311999277 -1697.35860078358 -0.214165176341 -1697.36071205261 -0.002111269030 -1697.36837805322 -0.007666000606 -1697.36883706110 -0.000459007887 -1697.36905941766 -0.000222356554 -1697.36906508018 -0.000005662527 -1697.36914358716 -0.000078506976 -1697.36914372485 -0.000000137692 -1697.36914363338 0.000000091470 -1697.36914376087 -0.000000127488 -1697.36914376614 -0.000000005266 -1697.36914376641 -0.000000000274 -1697.36914376640 0.000000000007 -1697.36914376642 -0.000000000016 -1697.36914377 16 1.692270947738e+03 -5.450783809898e+03 1.344856147443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227642. IVT= 69466 IEndB= 69466 NGot= 939524096 MDV= 905369735 LenX= 905369735 LenY= 905352910 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= 8256 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= 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35162150. 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= 8256 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. 36 vectors produced by pass 0 Test12= 9.93D-15 2.56D-09 XBig12= 2.49D+02 9.17D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 9.93D-15 2.56D-09 XBig12= 9.26D+01 2.14D+00. 36 vectors produced by pass 2 Test12= 9.93D-15 2.56D-09 XBig12= 7.50D-01 2.02D-01. 36 vectors produced by pass 3 Test12= 9.93D-15 2.56D-09 XBig12= 1.55D-03 6.86D-03. 35 vectors produced by pass 4 Test12= 9.93D-15 2.56D-09 XBig12= 5.97D-07 1.19D-04. 14 vectors produced by pass 5 Test12= 9.93D-15 2.56D-09 XBig12= 1.45D-10 1.99D-06. 3 vectors produced by pass 6 Test12= 9.93D-15 2.56D-09 XBig12= 5.86D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 196 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.394 0.000 115.696 2.518 -0.001 50.794 203.515 0.001 237.395 8.501 -0.001 87.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.600S Fri May 5 12:27:32 2017 -100.74585 -100.74585 -100.71635 -14.07773 -14.07235 -14.07234 -10.07706 -10.07705 -10.04922 -9.99113 -9.22476 -9.22474 -9.19463 -7.05096 -7.05096 -7.03739 -7.03739 -7.03530 -7.03530 -7.02132 -7.00653 -7.00599 -1.01774 -0.90647 -0.90435 -0.81134 -0.81036 -0.79904 -0.70412 -0.64584 -0.61273 -0.57311 -0.49569 -0.47559 -0.44329 -0.43500 -0.41770 -0.40868 -0.38434 -0.36334 -0.34680 -0.31082 -0.30442 -0.30320 -0.29754 -0.28189 -0.27555 -0.27067 -0.26925 -0.14767 -0.13120 -0.06140 -0.04706 -0.02776 0.01129 0.08933 0.10989 0.12963 0.13092 0.16085 0.16531 0.19993 0.21335 0.23916 0.24202 0.26572 0.29593 0.30534 0.31034 0.32345 0.33401 0.35636 0.36170 0.36980 0.43067 0.45583 0.49032 0.51790 0.52368 0.52843 0.55545 0.58191 0.59005 0.60419 0.64060 0.65651 0.67528 0.67628 0.68608 0.68916 0.69873 0.69992 0.72006 0.74923 0.77822 0.80521 0.89954 0.94567 0.97922 1.01947 1.08614 1.10619 1.17563 1.29477 1.33909 1.36131 5.82922 5.84214 5.84989 5.85916 5.86276 5.86944 5.87869 5.88056 5.89474 8.61576 8.75591 8.84648 22.33900 22.36325 22.37215 22.55416 31.41033 31.43930 31.45830 217.48616 217.65481 217.76020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C H H -0.013734 0.067073 0.067079 0.065842 0.065847 0.147019 0.202045 -0.683493 -0.252718 -0.252721 0.293881 0.293881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N N C C C C -0.013734 0.067073 0.067079 0.065842 0.065847 0.147019 0.202045 -0.095730 -0.252718 -0.252721 0.00000 2.73706972e-01 1.08059274e-05 7.45505357e-01 1.11394152e+02 3.75176822e-04 1.15695852e+02 2.51820274e+00 -8.23264660e-04 5.07937829e+01 -6.5789 -2.0515 -0.0034 -0.0025 -0.0023 9.6251 37.5296 80.5787 143.5358 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 37.5244 80.5784 143.5355 152.7926 195.1848 239.7366 247.1950 384.2851 423.8447 464.0336 541.5074 624.8075 632.5919 712.4837 785.1920 818.9368 887.0128 906.3090 921.3950 1104.6569 1176.5539 1206.9361 1237.3375 1269.2757 1344.5152 1425.1762 1430.6017 1451.8590 3092.7702 3187.3500 10.7823 20.9377 15.8004 14.5466 20.5338 3.1009 15.7851 22.3050 11.9233 5.4761 7.2940 10.4872 12.3566 8.4766 9.7823 10.7706 12.3722 8.6818 1.7238 1.5508 8.3081 12.3183 2.9038 1.1647 6.5971 8.5329 1.3893 4.7012 1.0561 1.1130 0.0089 0.0801 0.1918 0.2001 0.4609 0.1050 0.5683 1.9407 1.2620 0.6947 1.2602 2.4121 2.9134 2.5352 3.5534 4.2559 5.7353 4.2016 0.8622 1.1149 6.7761 10.5723 2.6193 1.1055 7.0265 10.2113 1.6753 5.8386 5.9516 6.6619 1.4106 1.0379 0.0988 0.0009 0.0166 4.6693 1.4000 5.3537 7.2077 2.4775 17.7815 44.1930 0.0241 11.0673 138.4358 4.4813 7.4173 3.5815 18.0810 5.5881 51.3871 89.1490 232.3736 4.5743 40.1450 512.2653 61.6346 361.3397 5.6868 0.0949 17 17 17 7 7 7 6 6 6 6 1 1 0.00 0.39 0.00 -0.18 -0.02 0.08 0.18 -0.02 -0.08 0.07 -0.15 0.00 -0.07 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 -0.07 -0.07 0.02 0.07 -0.07 -0.02 0.03 -0.44 -0.33 -0.03 -0.44 0.33 0.50 0.00 0.20 -0.18 0.01 0.17 -0.18 -0.01 0.17 -0.01 0.00 -0.36 -0.01 0.00 -0.36 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