Gaussian 09 GINC-KIMIK2076 CBGUSER 000087058 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 135.5306 1 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14144.inp" -scrdir="/scratch/" chk=000087058.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 000087058 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 6 6 7 7 8 8 9 5 3 4 5 6 7 8 10 9 11 9 12 13 1.7259 1.0901 1.3819 1.3949 1.3949 1.395 1.3948 1.0868 1.3948 1.0871 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 121.2676 118.737 119.9953 121.1607 118.8453 119.994 120.0014 120.5099 119.4886 120.0099 120.8909 119.0992 120.0086 119.9988 119.9927 119.9907 120.013 119.9963 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 A19 A20 3 3 2 2 4 4 1 1 -1 -2 180.0063 estimate D2E/DX2|estimate D2E/DX2 180.0209 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 13 -0.0263 179.9902 179.9835 0.0 -179.9904 0.0048 0.0 179.9952 -179.9839 0.0175 0.0 -179.9986 0.0 179.9953 -179.9953 0.0 0.0 180.0 179.9986 -0.0014 0.0 180.0 -179.9953 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 67 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11226 LenC2= 2101 LenP2D= 7702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.11D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01945 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07745 0.15481 0.15727 0.16024 0.16038 0.20614 0.22015 0.22534 0.24363 0.25383 0.31926 0.35128 0.35229 0.35276 0.35372 0.40363 0.42680 0.43933 0.46469 0.46553 0.47217 0.50012 1.32469 RFO step: Lambda=-2.19149050D-06. 1 2 3 0.00156550 0.00000584 0.00000000 0.00000541 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.37253 2.18753 2.60149 2.71554 2.70745 2.65150 2.64550 2.06736 2.67686 2.06660 2.68878 2.06568 2.06810 2.07620 2.07178 2.13521 2.10125 2.11752 2.06442 2.05744 2.10005 2.12569 2.08990 2.08614 2.10714 2.09872 2.08671 2.09775 2.12068 2.07475 2.08775 3.14865 3.14287 0.00001 -3.14158 3.14156 -0.00003 -3.14158 -0.00002 0.00006 -3.14157 3.14159 0.00000 0.00000 -3.14159 -0.00005 3.14156 3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00002 -3.14158 -3.14159 0.00000 -0.00022 -0.00002 -0.00080 0.00005 0.00019 -0.00018 -0.00021 0.00006 0.00015 -0.00003 0.00006 -0.00001 -0.00001 0.00022 0.00007 -0.00029 -0.00004 -0.00017 0.00021 0.00019 -0.00007 -0.00012 -0.00004 0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00005 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00091 -0.00023 -0.00043 -0.00032 -0.00027 -0.00027 -0.00030 -0.00018 -0.00017 -0.00020 -0.00057 -0.00014 -0.00024 0.00077 0.00028 -0.00104 -0.00014 -0.00058 0.00071 0.00069 -0.00035 -0.00035 -0.00014 0.00055 -0.00041 -0.00003 0.00030 -0.00027 -0.00019 0.00037 -0.00018 0.00063 0.00028 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00036 -0.00176 0.00041 0.00069 -0.00032 -0.00035 0.00031 0.00049 0.00002 0.00050 0.00006 0.00014 0.00049 0.00026 -0.00075 -0.00019 -0.00038 0.00057 0.00045 -0.00019 -0.00026 -0.00010 0.00018 -0.00008 -0.00003 -0.00012 0.00014 -0.00013 0.00014 0.00000 -0.00082 -0.00754 -0.00005 0.00009 0.00019 0.00033 -0.00013 0.00005 -0.00037 -0.00019 0.00000 0.00001 -0.00014 -0.00013 0.00023 0.00019 0.00005 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00008 -0.00002 -0.00004 -0.00099 0.00013 -0.00219 0.00009 0.00042 -0.00059 -0.00065 0.00013 0.00031 -0.00018 -0.00007 -0.00008 -0.00009 0.00126 0.00054 -0.00179 -0.00033 -0.00095 0.00128 0.00114 -0.00054 -0.00061 -0.00024 0.00073 -0.00049 -0.00006 0.00019 -0.00013 -0.00033 0.00051 -0.00019 -0.00019 -0.00726 -0.00007 0.00009 0.00017 0.00033 -0.00012 0.00005 -0.00036 -0.00019 0.00001 0.00002 -0.00015 -0.00014 0.00022 0.00018 0.00005 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00007 -0.00001 -0.00003 3.37154 2.18766 2.59929 2.71563 2.70787 2.65091 2.64485 2.06749 2.67717 2.06643 2.68871 2.06560 2.06801 2.07745 2.07232 2.13341 2.10092 2.11657 2.06570 2.05858 2.09952 2.12509 2.08966 2.08687 2.10665 2.09866 2.08690 2.09762 2.12036 2.07527 2.08756 3.14846 3.13561 -0.00006 -3.14150 -3.14145 0.00029 3.14149 0.00003 -0.00030 3.14142 -3.14158 0.00002 -0.00015 3.14146 0.00017 -3.14145 -3.14156 0.00000 0.00002 -3.14155 -3.14159 0.00003 -0.00003 3.14154 3.14159 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000796 0.000141 0.008675 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.491904e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 6 6 7 7 8 8 9 5 3 4 5 6 7 8 10 9 11 9 12 13 1.7847 1.1576 1.3766 1.437 1.4327 1.4031 1.3999 1.094 1.4165 1.0936 1.4228 1.0931 1.0944 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 118.9572 118.7044 122.3384 120.3925 121.3251 118.2824 117.8825 120.3242 121.7933 119.7425 119.5272 120.7303 120.248 119.5597 120.1923 121.5062 118.8746 119.6192 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A19 3 2 4 1 -1 180.4045 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 6 6 2 2 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 0.0008 -179.9996 -180.0016 -0.002 180.0009 -0.001 0.0034 180.0015 -180.0002 0.0 0.0002 180.0003 -0.0029 -180.0021 -180.001 -0.0002 0.0002 -179.9994 -180.0 0.0005 0.0012 180.0008 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 0.000000 3.019798 0.000000 3.627405 1.090136 0.000000 2.723282 1.381949 2.472086 0.000000 1.725947 2.420066 3.411303 1.394928 0.000000 4.015199 2.389411 3.372338 1.394933 2.416034 0.000000 2.692228 3.688227 4.735400 2.416077 1.395002 2.789671 0.000000 4.515472 3.668085 4.707291 2.416024 2.789744 1.394830 2.415809 0.000000 3.994189 4.171668 5.261709 2.789945 2.416154 2.416059 1.394793 1.394874 0.000000 4.883079 2.625618 3.368286 2.160196 3.404385 1.086842 3.876481 2.149242 3.397487 0.000000 2.845308 4.579716 5.572859 3.407157 2.164463 3.876653 1.087078 3.394842 2.145218 4.963418 0.000000 5.601517 4.541182 5.519441 3.400228 3.875816 2.154051 3.399996 1.086072 2.154024 2.472851 4.289197 0.000000 4.846366 5.257681 6.347695 3.875981 3.400399 3.400177 2.154139 2.154034 1.086037 4.292831 2.466713 2.480746 0.000000 1.9701705 1.4070918 0.8208456 -10.12914 -10.11060 -10.10848 -10.10388 -9.38035 -7.20632 -7.19226 -7.19114 -1.34852 -1.06743 -0.99707 -0.96523 -0.87809 -0.84547 -0.78115 -0.72403 -0.71158 -0.69812 -0.65181 -0.62854 -0.62401 -0.59540 -0.58645 -0.56576 -0.52870 -0.51579 -0.49010 -0.45966 -0.45635 -0.41663 -0.32709 -0.32396 -0.23992 -0.21600 -0.18252 -0.10255 -0.09257 -0.04957 -0.03683 -0.02862 -0.01864 -0.00627 0.03719 0.07176 0.07364 0.08238 0.10076 0.12120 0.13026 0.15251 0.15405 0.16639 0.18264 0.19749 0.19910 0.21293 0.21615 0.22613 0.24487 0.25960 0.26755 0.28370 0.30201 0.32869 0.35168 0.39816 0.40910 0.42480 0.44058 0.49523 0.50875 0.52667 0.53928 0.55958 0.63678 0.67325 0.73141 0.73764 0.76997 0.80147 0.87051 0.92401 0.97334 1.02852 1.03114 1.09606 1.17386 1.28440 5.68735 5.71527 5.72119 8.66730 22.03260 22.31491 22.36721 22.43192 22.45171 22.57714 30.97641 31.33639 217.58137 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.90034 -14.40028 -14.37272 -10.19982 -10.17796 -10.12914 -10.11060 -10.10848 -10.10388 -9.38035 -7.20632 -7.19226 -7.19114 -1.34852 -1.06743 -0.99707 -0.96523 -0.87809 -0.84547 -0.78115 -0.72403 -0.71158 -0.69812 -0.65181 -0.62854 -0.62401 -0.59540 -0.58645 -0.56576 -0.52870 -0.51579 -0.49010 -0.45966 -0.45635 -0.41663 -0.32709 -0.32396 -0.23992 -0.21600 -0.18252 -0.10255 -0.09257 -0.04957 -0.03683 -0.02862 -0.01864 -0.00627 0.03719 0.07176 0.07364 0.08238 0.10076 0.12120 0.13026 0.15251 0.15405 0.16639 0.18264 0.19749 0.19910 0.21293 0.21615 0.22613 0.24487 0.25960 0.26755 0.28370 0.30201 0.32869 0.35168 0.39816 0.40910 0.42480 0.44058 0.49523 0.50875 0.52667 0.53928 0.55958 0.63678 0.67325 0.73141 0.73764 0.76997 0.80147 0.87051 0.92401 0.97334 1.02852 1.03114 1.09606 1.17386 1.28440 5.68735 5.71527 5.72119 8.66730 22.03260 22.31491 22.36721 22.43192 22.45171 22.57714 30.97641 31.33639 217.58137 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00166 0.00000 0.00014 0.00019 0.01063 0.02482 -0.01092 0.01406 0.00961 0.00552 0.00761 0.00000 -0.00380 0.00806 0.00068 -0.00395 -0.00491 0.00729 0.00000 -0.00142 -0.00112 0.00000 -0.00076 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00979 0.00589 -0.00001 0.00010 0.00054 -0.00080 -0.00179 -0.00533 0.00700 -0.00393 0.00001 0.00262 -0.00168 0.00194 0.00000 0.00000 -0.00029 0.00117 0.00222 -0.00342 0.00000 0.00266 0.00000 0.00145 -0.00882 0.00000 0.00172 0.00225 0.00218 0.00000 -0.01093 0.00001 -0.00259 -0.00558 -0.00131 -0.00079 0.00061 0.00023 0.00000 0.00010 -0.00244 -0.00406 0.00751 -0.00066 -0.00721 0.00120 0.01401 0.00931 -0.01836 -0.00569 0.00867 -0.00573 -0.00424 0.00506 0.00000 -0.00393 0.00211 0.11069 -0.00078 0.00002 -0.00007 -0.00040 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3.637005 1.157591 0.000000 2.800881 1.376647 2.534222 0.000000 1.784665 2.423982 3.469016 1.437002 0.000000 4.148630 2.417116 3.455738 1.432720 2.514014 0.000000 2.785223 3.690260 4.798363 2.438112 1.403113 2.868319 0.000000 4.640488 3.678630 4.782574 2.426625 2.856189 1.399939 2.477418 0.000000 4.097589 4.163608 5.321180 2.786961 2.438719 2.447674 1.416532 1.422840 0.000000 4.998885 2.659316 3.442808 2.198239 3.498864 1.094000 3.962042 2.184138 3.451634 0.000000 2.926548 4.580764 5.628387 3.434397 2.162671 3.961852 1.093600 3.468214 2.187628 5.055629 0.000000 5.733542 4.570572 5.612069 3.424057 3.949122 2.159766 3.463073 1.093109 2.187170 2.515670 4.365553 0.000000 4.953378 5.257998 6.415572 3.881352 3.422428 3.433945 2.168286 2.182054 1.094393 4.353597 2.503901 2.513464 0.000000 1.9339779 1.3435203 0.7927811 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11226 LenC2= 2097 LenP2D= 7649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.99D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -799.538546235536 -798.540546287417 0.997999948119 -799.375735773569 -0.835189486152 -799.563902560474 -0.188166786905 -799.710603135319 -0.146700574845 -799.718129928291 -0.007526792972 -799.727070568138 -0.008940639847 -799.727650735926 -0.000580167788 -799.727670923515 -0.000020187588 -799.727678220860 -0.000007297345 -799.727678902173 -0.000000681313 -799.727820243129 -0.000141340956 -799.727820399683 -0.000000156555 -799.727820291775 0.000000107908 -799.727820421646 -0.000000129871 -799.727820427715 -0.000000006070 -799.727820428100 -0.000000000385 -799.727820428167 -0.000000000067 -799.727820428179 -0.000000000012 -799.727820428172 0.000000000008 -799.727820428 20 7.975021111368e+02 -2.789333888959e+03 7.321516189054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17065569. IVT= 53556 IEndB= 53556 NGot= 402653184 MDV= 386516673 LenX= 386516673 LenY= 386504996 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71529368e-01 7.28834387e-01 8.93332692e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 17 7 7 6 6 6 6 6 6 1 1 1 1 0.021473474 -0.025063977 0.000005007 -0.174971428 -0.031103305 -0.000009502 0.177851574 0.028152825 -0.000012927 0.011095385 0.008797849 0.000022652 -0.012801330 -0.018167351 -0.000010939 -0.009957651 0.030249834 0.000006306 -0.003655303 -0.006977223 0.000004779 0.003290962 0.015545764 -0.000001042 -0.010766618 -0.004264911 0.000002843 0.002627078 0.005016521 -0.000000580 0.002156456 -0.005526294 -0.000003319 -0.001180468 0.004868268 -0.000004620 -0.005162132 -0.001527999 0.000001342 0.177851574 0.041563706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.744905593536 -799.744931541829 -0.000025948293 -799.744909754971 0.000021786858 -799.744936462523 -0.000026707552 -799.744938558730 -0.000002096206 -799.744938619333 -0.000000060604 -799.744938643207 -0.000000023874 -799.744938643481 -0.000000000274 -799.744938643592 -0.000000000111 -799.744938643597 -0.000000000005 -799.744938644 10 7.967779821648e+02 -2.771666968183e+03 7.238930607156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17065151. IVT= 53556 IEndB= 53556 NGot= 402653184 MDV= 386516673 LenX= 386516673 LenY= 386504996 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= 5671 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.902275 -14.387242 -14.365072 -10.204424 -10.186880 -10.137533 -10.121933 -10.117133 -10.112431 -9.380663 -7.207135 -7.192650 -7.191574 -1.290922 -1.053617 -0.983646 -0.958581 -0.881549 -0.837751 -0.772100 -0.722519 -0.678601 -0.675155 -0.649144 -0.624309 -0.612911 -0.595180 -0.587966 -0.554364 -0.530057 -0.519483 -0.486440 -0.459449 -0.453266 -0.421455 -0.337655 -0.337104 -0.244950 -0.226882 -0.205459 -0.111988 -0.107054 -0.054095 -0.043916 -0.034443 -0.021285 -0.014447 0.033885 0.059666 0.076103 0.076775 0.092097 0.117973 0.134643 0.151169 0.151222 0.163247 0.177731 0.186463 0.199108 0.202898 0.215011 0.218468 0.241431 0.256938 0.261015 0.277143 0.282042 0.320335 0.340273 0.395883 0.404444 0.409763 0.416056 0.469219 0.495062 0.499730 0.537649 0.554178 0.625089 0.631626 0.721952 0.731438 0.760462 0.792102 0.852177 0.920514 0.968324 1.019621 1.041394 1.084793 1.155040 1.269353 5.686584 5.713155 5.717690 8.639127 22.031329 22.305294 22.351971 22.400992 22.442079 22.544869 31.008562 31.276079 217.544211 137.016818 22.039641 22.047644 15.955269 15.955939 15.955029 15.955927 15.954541 15.955493 21.398954 20.479091 20.498622 20.499300 2.489149 1.838999 2.460112 1.776207 1.973768 1.888108 1.533450 1.680021 1.643731 1.629380 1.526706 2.138964 1.610452 1.304373 1.800239 1.205192 1.475131 1.484633 1.701939 2.427412 1.317048 1.771710 2.368368 2.027730 1.526071 1.892190 2.806200 2.812464 1.914429 1.250221 1.347448 1.490867 1.369665 1.302671 1.062777 1.530715 1.369705 1.269582 1.318381 1.707809 1.354087 1.483313 1.332511 2.181148 1.567265 2.058921 1.438746 1.591058 1.476999 2.207280 2.146734 1.833972 1.607016 1.993701 2.275813 1.574380 2.572363 1.981610 2.776297 2.280624 2.050134 3.655753 2.701963 1.963044 3.052296 2.803334 2.819589 3.095088 2.792359 2.951099 2.932353 2.881108 3.070719 2.885157 3.130131 2.798494 3.793534 2.661930 3.865391 2.894812 16.509426 16.552029 16.527540 34.876639 57.411567 57.409171 57.405474 57.390623 57.395405 57.380690 80.070088 80.064102 561.957321 7.967779821648D+02 PT287.900S 2017-06-16T16:53:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C H H H H 0.149432 0.041536 0.208296 0.563921 -0.363367 -0.311401 -0.146031 -0.175182 -0.171144 0.298210 0.310203 0.297739 0.297790 1.00000 -10.13753 -10.12193 -10.11713 -10.11243 -9.38066 -7.20713 -7.19265 -7.19157 -1.29092 -1.05362 -0.98365 -0.95858 -0.88155 -0.83775 -0.77210 -0.72252 -0.67860 -0.67516 -0.64914 -0.62431 -0.61291 -0.59518 -0.58797 -0.55436 -0.53006 -0.51948 -0.48644 -0.45945 -0.45327 -0.42145 -0.33765 -0.33710 -0.24495 -0.22688 -0.20546 -0.11199 -0.10705 -0.05409 -0.04392 -0.03444 -0.02129 -0.01445 0.03389 0.05967 0.07610 0.07678 0.09210 0.11797 0.13464 0.15117 0.15122 0.16325 0.17773 0.18646 0.19911 0.20290 0.21501 0.21847 0.24143 0.25694 0.26101 0.27714 0.28204 0.32034 0.34027 0.39588 0.40444 0.40976 0.41606 0.46922 0.49506 0.49973 0.53765 0.55418 0.62509 0.63163 0.72195 0.73144 0.76046 0.79210 0.85218 0.92051 0.96832 1.01962 1.04139 1.08479 1.15504 1.26935 5.68658 5.71315 5.71769 8.63913 22.03133 22.30529 22.35197 22.40099 22.44208 22.54487 31.00856 31.27608 217.54421 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.90227 -14.38724 -14.36507 -10.20442 -10.18688 -10.13753 -10.12193 -10.11713 -10.11243 -9.38066 -7.20713 -7.19265 -7.19157 -1.29092 -1.05362 -0.98365 -0.95858 -0.88155 -0.83775 -0.77210 -0.72252 -0.67860 -0.67516 -0.64914 -0.62431 -0.61291 -0.59518 -0.58797 -0.55436 -0.53006 -0.51948 -0.48644 -0.45945 -0.45327 -0.42145 -0.33765 -0.33710 -0.24495 -0.22688 -0.20546 -0.11199 -0.10705 -0.05409 -0.04392 -0.03444 -0.02129 -0.01445 0.03389 0.05967 0.07610 0.07678 0.09210 0.11797 0.13464 0.15117 0.15122 0.16325 0.17773 0.18646 0.19911 0.20290 0.21501 0.21847 0.24143 0.25694 0.26101 0.27714 0.28204 0.32034 0.34027 0.39588 0.40444 0.40976 0.41606 0.46922 0.49506 0.49973 0.53765 0.55418 0.62509 0.63163 0.72195 0.73144 0.76046 0.79210 0.85218 0.92051 0.96832 1.01962 1.04139 1.08479 1.15504 1.26935 5.68658 5.71315 5.71769 8.63913 22.03133 22.30529 22.35197 22.40099 22.44208 22.54487 31.00856 31.27608 217.54421 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00155 0.00000 0.00012 0.00028 0.00928 0.02498 -0.01275 0.01478 0.00893 0.00612 0.00676 0.00000 -0.00149 0.00781 0.00266 0.00248 -0.00119 0.00845 0.00000 -0.00155 -0.00148 0.00000 -0.00066 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00001 -0.00987 0.00404 -0.00004 0.00071 0.00105 0.00120 0.00029 -0.00465 0.00654 -0.00371 0.00277 -0.00001 -0.00122 -0.00361 0.00000 0.00076 -0.00004 0.00030 0.00253 -0.00332 -0.00001 0.00262 -0.00001 -0.00293 -0.00712 0.00066 -0.00001 0.00566 -0.00311 0.00001 -0.01142 -0.00001 -0.00025 0.00312 0.00634 0.00020 0.00002 0.00073 0.00000 0.00088 0.00397 0.00098 0.00860 -0.00215 -0.00759 0.00206 0.01294 0.00867 -0.01766 0.01087 0.00007 -0.00502 -0.00552 -0.00465 0.00000 -0.00382 0.00265 0.11068 -0.00066 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74389 1.22393 0.97568 1.00894 1.10776 0.92622 1.79517 1.78906 1.80195 0.22717 0.22780 0.22704 0.83511 0.75570 0.91624 0.75018 0.64099 0.91288 1.15957 0.83045 0.90091 0.54699 1.03965 0.95924 0.98338 -0.04303 0.31081 0.29387 1.16085 0.82905 1.00195 0.89443 0.98263 0.70773 0.86276 0.09877 0.11562 0.16178 1.17427 0.81411 0.76748 0.25452 0.73851 0.95355 0.92624 -0.01990 -0.35612 0.20428 1.17448 0.81393 0.75208 0.70341 0.91746 0.82277 0.79894 0.11160 -0.01514 0.23956 1.17444 0.81406 0.76634 0.56241 0.92600 0.93172 0.73544 0.07355 0.10949 0.19873 1.17440 0.81409 0.76179 0.53255 0.88893 0.97372 0.74744 -0.05983 0.11315 0.19108 1.17442 0.81417 0.76397 0.53587 0.92045 0.94933 0.73426 0.01093 0.05743 0.20278 1.17452 0.81407 0.77351 0.56116 0.98151 0.91026 0.67256 0.13636 -0.04679 0.18880 0.50294 0.19642 0.50172 0.18967 0.50528 0.19824 0.50582 0.20170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C H H H H 0.134298 0.018157 0.184427 0.543058 -0.319089 -0.292169 -0.137312 -0.163619 -0.165971 0.300643 0.308612 0.296482 0.292484 1.00000 -3.81649710e-01 7.08819046e-01 1.37313458e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9701 1.8016 0.0000 2.0462 -34.0453 -41.7029 -57.4686 1.1674 0.0014 0.0000 10.3603 2.7027 -13.0630 1.1674 0.0014 0.0000 -37.8947 53.7076 -0.0109 -9.3228 18.4629 -0.0043 1.6810 15.5252 -0.0027 0.0002 -753.1428 -641.4683 -58.4193 49.4251 0.0294 42.7759 0.0282 0.0057 0.0309 -224.6926 -164.6016 -137.9480 0.0116 0.0055 21.0119 0 -799.7449386 8.13E-9 2.916E-4 7.7026179,2.0094182,-9.712036,0.8679587,0.0010196,-0.0000273 C01 [X(C6H4Cl1N2)] -0.6025166 1.3149911 -0.0001101 @ -0.000181189 0.000144136 0.000000638 -0.000778495 -0.000018249 -0.000108998 -0.000016341 -0.000038917 0.000058782 0.001373040 -0.000045720 0.000030334 -0.000320255 0.000071597 0.000013778 -0.000477505 -0.000203529 0.000014463 0.000375002 -0.000308600 -0.000004895 0.000220073 0.000214355 -0.000006317 -0.000168137 0.000013624 0.000002353 0.000013321 0.000064155 0.000002019 -0.000054180 0.000061104 -0.000001372 0.000014251 -0.000001468 -0.000002343 0.000000417 0.000047511 0.000001558 135.5306 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000087058 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.5306 1 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14528.inp" -scrdir="/scratch/" chk=000087058-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 000087058 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 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 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| 0.001390 0.000298 0.002224 0.000729 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.667301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.2509709077 106 244 106 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 0.000000 3.025006 0.000000 3.637005 1.157590 0.000000 2.800882 1.376648 2.534222 0.000000 1.784665 2.423982 3.469016 1.437002 0.000000 4.148630 2.417117 3.455738 1.432720 2.514013 0.000000 2.785224 3.690261 4.798363 2.438112 1.403113 2.868319 0.000000 4.640488 3.678630 4.782574 2.426624 2.856189 1.399938 2.477418 0.000000 4.097590 4.163609 5.321180 2.786962 2.438719 2.447674 1.416532 1.422840 0.000000 4.998886 2.659317 3.442808 2.198239 3.498864 1.094000 3.962043 2.184138 3.451635 0.000000 2.926547 4.580764 5.628387 3.434397 2.162671 3.961852 1.093600 3.468214 2.187629 5.055629 0.000000 5.733542 4.570573 5.612069 3.424057 3.949122 2.159766 3.463073 1.093110 2.187170 2.515671 4.365553 0.000000 4.953378 5.257998 6.415572 3.881352 3.422428 3.433944 2.168286 2.182054 1.094393 4.353597 2.503902 2.513463 0.000000 C6H4ClN2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:9,8,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 1.9339778 1.3435201 0.7927810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11226 LenC2= 2097 LenP2D= 7649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.99D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -799.555410904885 -798.564670551940 0.990740352945 -799.400320497220 -0.835649945280 -799.522107975479 -0.121787478259 -799.712658597822 -0.190550622343 -799.729511383116 -0.016852785294 -799.743861739949 -0.014350356833 -799.744779978214 -0.000918238264 -799.744871066881 -0.000091088668 -799.744886119356 -0.000015052474 -799.744887105092 -0.000000985737 -799.744967594963 -0.000080489871 -799.744967441865 0.000000153098 -799.744967454363 -0.000000012498 -799.744967724485 -0.000000270122 -799.744967758564 -0.000000034079 -799.744967759433 -0.000000000870 -799.744967759583 -0.000000000149 -799.744967759590 -0.000000000007 -799.744967759601 -0.000000000011 -799.744967760 20 7.967779033018e+02 -2.771666696853e+03 7.238928548841e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17065323. IVT= 53728 IEndB= 53728 NGot= 402653184 MDV= 386516501 LenX= 386516501 LenY= 386504824 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17053753. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.92D-15 2.38D-09 XBig12= 5.10D+02 1.82D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.92D-15 2.38D-09 XBig12= 1.95D+02 2.83D+00. 39 vectors produced by pass 2 Test12= 5.92D-15 2.38D-09 XBig12= 1.52D+00 2.17D-01. 39 vectors produced by pass 3 Test12= 5.92D-15 2.38D-09 XBig12= 1.32D-03 1.15D-02. 35 vectors produced by pass 4 Test12= 5.92D-15 2.38D-09 XBig12= 5.35D-07 1.09D-04. 7 vectors produced by pass 5 Test12= 5.92D-15 2.38D-09 XBig12= 1.23D-10 1.64D-06. 2 vectors produced by pass 6 Test12= 5.92D-15 2.38D-09 XBig12= 1.58D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 200 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.510 -11.273 100.754 -0.004 0.008 30.424 340.790 -68.354 247.093 -0.037 0.037 42.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.600S 2017-06-16T16:54:44.000+02:00 -100.90229 -14.38724 -14.36507 -10.20442 -10.18688 -10.13754 -10.12194 -10.11714 -10.11243 -9.38067 -7.20714 -7.19266 -7.19159 -1.29092 -1.05362 -0.98365 -0.95858 -0.88155 -0.83775 -0.77210 -0.72252 -0.67860 -0.67516 -0.64914 -0.62431 -0.61291 -0.59518 -0.58797 -0.55437 -0.53006 -0.51948 -0.48644 -0.45947 -0.45327 -0.42146 -0.33766 -0.33710 -0.24495 -0.22688 -0.20546 -0.11199 -0.10706 -0.05410 -0.04392 -0.03445 -0.02129 -0.01445 0.03386 0.05967 0.07609 0.07679 0.09210 0.11795 0.13463 0.15115 0.15120 0.16323 0.17771 0.18644 0.19912 0.20288 0.21498 0.21848 0.24139 0.25692 0.26102 0.27713 0.28204 0.32031 0.34023 0.39592 0.40444 0.40978 0.41604 0.46922 0.49506 0.49974 0.53766 0.55414 0.62506 0.63163 0.72199 0.73143 0.76046 0.79210 0.85219 0.92049 0.96829 1.01962 1.04135 1.08479 1.15506 1.26935 5.68662 5.71319 5.71766 8.63914 22.03133 22.30529 22.35197 22.40099 22.44208 22.54487 31.00857 31.27608 217.54420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C H H H H 0.134284 0.018171 0.184410 0.543055 -0.319080 -0.292203 -0.137344 -0.163562 -0.165950 0.300655 0.308621 0.296477 0.292467 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N C C C C C C 0.134284 0.018171 0.184410 0.543055 -0.319080 0.008452 0.171276 0.132915 0.126517 1.00000 1.09996743e+00 9.39399977e-01 1.09776587e-04 1.28510338e+02 -1.12727820e+01 1.00754332e+02 -4.46593079e-03 7.92513493e-03 3.04238507e+01 -4.5808 0.0024 0.0032 0.0033 2.7740 8.4106 113.8499 139.2522 194.6614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 113.8468 139.2519 194.6603 270.4279 369.3623 382.1875 455.5500 493.9376 553.6004 569.1377 654.5594 691.9897 770.4196 772.5724 877.6408 973.9644 1012.0387 1020.9429 1034.6128 1140.7819 1177.3174 1194.7041 1266.5027 1387.9033 1415.3380 1440.6757 1541.0008 1570.4865 2108.2631 3169.3090 3175.0237 3184.4469 3195.5867 5.4215 14.9527 6.0883 7.8071 14.2535 3.9221 3.6318 8.7856 5.9556 8.3965 6.7162 3.6164 6.5865 1.2866 1.3453 1.3568 1.3999 2.8004 4.8772 1.7335 2.4206 1.2128 1.4767 7.6845 1.9996 2.4705 5.4063 5.9089 13.9257 1.0894 1.0921 1.0967 1.1016 0.0414 0.1708 0.1359 0.3364 1.1457 0.3375 0.4441 1.2629 1.0754 1.6024 1.6954 1.0203 2.3033 0.4524 0.6105 0.7583 0.8447 1.7198 3.0759 1.3292 1.9768 1.0199 1.3956 8.7213 2.3600 3.0212 7.5641 8.5866 36.4684 6.4471 6.4864 6.5525 6.6277 0.3017 0.4785 0.7563 0.9102 5.3442 0.4081 12.0914 4.0113 2.5309 4.0477 8.4901 3.6298 3.6082 94.9946 0.1992 1.1797 0.2451 7.3379 27.3176 11.5418 69.6530 6.2022 14.9975 14.5918 6.2636 108.9811 12.7934 156.9515 202.8278 3.1567 0.3036 8.7973 2.1646 17 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.30 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 -0.27 0.00 0.00 0.14 0.00 0.00 -0.21 0.00 0.00 0.47 0.00 0.00 -0.46 0.00 0.00 0.27 0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -799.7449678 3.191E-9 2.983E-4 0.0872949 0.094768 C01 [X(C6H4Cl1N2)] -0.6025734 1.3150308 -0.0001098 -0.1574762 0.3629282 -0.0000518 0.1529475 -0.3645901 0.0000482 -0.0000185 0.0000325 0.0837178 1.6259358 0.5332045 0.0004249 0.2307237 0.1352976 0.0000648 -0.0007454 -0.0004091 0.2141467 -0.5858137 -0.2840727 -0.0005923 -0.1102147 0.0589347 -0.0000815 0.0007516 0.000369 0.1116141 -1.0061397 -0.2478656 0.0001509 -0.0591038 -0.0125447 0.0000381 0.0002008 0.0000933 0.1120577 0.800433 -0.7128544 0.0001067 0.0973009 0.7688684 -0.0001177 -0.0001088 -0.0000884 -0.0363004 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