Gaussian 09 GINC-KIMIK2123 CBGUSER 000074508 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.97289999999998 0 1 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13779.inp" -scrdir="/scratch/" chk=000074508.chk nprocshared=8 mem=31GB #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 000074508 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 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 3 3 4 4 5 5 5 6 6 6 8 7 9 7 9 8 9 6 7 8 10 11 12 13 1.719 1.7087 1.3491 1.3466 1.3492 1.3467 1.4859 1.38 1.3798 1.095 1.0955 1.0949 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 6 6 7 5 5 5 10 10 11 1 1 3 4 4 5 2 2 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 7 8 8 10 11 12 11 12 12 3 5 5 5 13 13 3 4 4 114.9543 114.9606 123.5678 120.7899 115.6423 110.6142 111.6653 110.6182 107.2611 109.3034 107.2505 113.9301 122.3177 123.7522 123.7432 114.55 121.7067 116.5153 116.5372 126.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 9 9 7 7 9 9 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 1 5 2 4 5 13 2 3 10 11 12 10 11 12 1 3 1 3 4 13 4 13 -179.9477 -0.0008 -179.9805 -0.0231 0.0002 179.9629 179.9808 0.0234 60.7162 -179.9071 -60.541 -119.2209 0.1559 119.522 0.0232 -179.9194 179.9632 0.0206 179.9215 -0.0386 -0.0203 -179.9804 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 65 100 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= 2485 NPrTT= 12134 LenC2= 2297 LenP2D= 8008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.89D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00953 0.01721 0.02356 0.02357 0.02358 0.02369 0.02391 0.02405 0.07316 0.07348 0.15929 0.16000 0.16041 0.16167 0.17026 0.23381 0.25000 0.25027 0.25112 0.26146 0.28142 0.34212 0.34246 0.34261 0.34347 0.34742 0.35375 0.46071 0.47707 0.51504 0.53742 0.54916 0.60261 RFO step: Lambda=-8.22167010D-06 EMin= 9.52920385D-03 1 2 3 0.00121933 0.00000209 0.00000000 0.00000251 0.00000146 0.00000146 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 3.43585 3.41008 2.53750 2.55602 2.58331 2.55340 2.84756 2.68653 2.68496 2.08854 2.08399 2.08850 2.07047 2.02752 2.01038 2.16512 2.13799 1.98008 1.93877 1.93365 1.93882 1.89386 1.86250 1.89396 2.03551 2.07965 2.16803 2.16598 2.02350 2.09370 2.03128 2.03752 2.21438 3.14121 -0.00029 3.14020 0.00094 0.00042 -3.14119 -3.14024 -0.00099 1.03673 -3.14010 -1.03359 -2.10475 0.00161 2.10812 0.00003 3.14153 3.14151 -0.00017 3.14159 0.00001 0.00010 -3.14147 0.00061 -0.00029 -0.00069 0.00036 0.00015 -0.00088 -0.00023 -0.00034 -0.00055 -0.00012 -0.00008 -0.00011 -0.00009 0.00007 0.00016 0.00011 -0.00024 0.00013 0.00003 0.00014 0.00003 -0.00013 0.00005 -0.00013 -0.00005 0.00006 -0.00001 -0.00017 -0.00019 0.00036 -0.00003 0.00022 -0.00019 0.00003 0.00002 0.00009 -0.00006 -0.00002 -0.00003 -0.00008 0.00007 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00171 0.00148 -0.00086 -0.00027 0.00019 -0.00061 -0.00046 -0.00015 -0.00015 -0.00008 -0.00020 -0.00008 -0.00009 -0.00012 0.00000 0.00035 0.00021 -0.00057 -0.00019 0.00006 -0.00019 0.00023 -0.00013 0.00023 0.00013 -0.00074 0.00060 0.00008 0.00011 -0.00019 0.00006 -0.00006 0.00000 -0.00004 -0.00004 -0.00016 0.00012 0.00005 0.00003 0.00016 -0.00013 -0.00024 -0.00003 0.00018 -0.00023 -0.00002 0.00019 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00145 -0.00127 -0.00099 0.00082 0.00022 -0.00134 -0.00041 -0.00048 -0.00094 -0.00026 -0.00009 -0.00026 -0.00018 0.00029 0.00075 0.00030 -0.00106 0.00076 0.00046 0.00057 0.00042 -0.00112 0.00075 -0.00114 -0.00017 0.00053 -0.00036 -0.00082 -0.00145 0.00227 -0.00026 0.00089 -0.00061 0.00127 0.00085 0.00396 -0.00290 -0.00112 -0.00114 -0.00387 0.00301 0.00072 -0.00001 -0.00080 0.00040 -0.00033 -0.00111 -0.00003 0.00040 0.00026 0.00069 -0.00026 -0.00023 -0.00054 -0.00051 0.00317 0.00021 -0.00185 0.00055 0.00040 -0.00195 -0.00087 -0.00063 -0.00110 -0.00034 -0.00030 -0.00034 -0.00026 0.00018 0.00074 0.00065 -0.00085 0.00019 0.00027 0.00063 0.00022 -0.00089 0.00062 -0.00091 -0.00004 -0.00020 0.00024 -0.00074 -0.00134 0.00208 -0.00021 0.00082 -0.00062 0.00123 0.00081 0.00379 -0.00278 -0.00107 -0.00111 -0.00371 0.00288 0.00048 -0.00004 -0.00062 0.00018 -0.00034 -0.00092 -0.00004 0.00038 0.00024 0.00066 -0.00025 -0.00021 -0.00052 -0.00048 3.43902 3.41029 2.53565 2.55657 2.58371 2.55146 2.84669 2.68589 2.68387 2.08819 2.08369 2.08816 2.07021 2.02770 2.01112 2.16577 2.13714 1.98027 1.93905 1.93428 1.93905 1.89297 1.86312 1.89305 2.03547 2.07945 2.16827 2.16524 2.02216 2.09578 2.03107 2.03834 2.21376 -3.14075 0.00052 -3.13919 -0.00184 -0.00065 3.14088 3.13923 0.00189 1.03721 -3.14014 -1.03421 -2.10457 0.00127 2.10720 -0.00001 -3.14127 -3.14143 0.00049 3.14134 -0.00019 -0.00042 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000885 0.000229 0.005056 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.876202e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 5 5 6 6 6 8 7 9 7 9 8 9 6 7 8 10 11 12 13 1.8182 1.8045 1.3428 1.3526 1.367 1.3512 1.5069 1.4216 1.4208 1.1052 1.1028 1.1052 1.0956 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 6 6 7 5 5 5 10 10 11 1 1 3 4 4 5 2 2 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 7 8 8 10 11 12 11 12 12 3 5 5 5 13 13 3 4 4 116.1686 115.1863 124.0523 122.4977 113.4501 111.0835 110.7901 111.0864 108.5104 106.7135 108.5157 116.6259 119.1552 124.2188 124.1016 115.938 119.9604 116.3837 116.7415 126.8747 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 9 9 7 7 9 9 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 1 5 2 4 5 13 2 3 10 11 12 10 11 12 1 3 1 3 4 13 4 -180.0219 -0.0169 -180.0799 0.0538 0.0242 180.023 180.0772 -0.0569 59.4 -179.9144 -59.2201 -120.5933 0.0923 120.7866 0.0016 -180.0035 -180.0046 -0.0097 179.9996 0.0008 0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 5.171354 0.000000 2.580051 2.605254 0.000000 4.445524 2.605630 2.409744 0.000000 2.719553 4.393668 2.406934 2.406766 0.000000 3.127958 5.879208 3.778603 3.755463 1.485863 0.000000 1.719041 3.840464 1.349123 2.729197 1.379993 2.525804 0.000000 3.957220 3.840879 2.729419 1.349233 1.379807 2.492112 2.335867 0.000000 3.825156 1.708693 1.346587 1.346678 2.684975 4.170558 2.272961 2.273210 0.000000 3.074192 6.355648 4.134130 4.391426 2.133653 1.094999 2.856542 3.207180 4.676236 0.000000 4.215633 6.348583 4.553967 3.951161 2.147054 1.095514 3.426417 2.602000 4.672773 1.763823 0.000000 3.071470 6.357035 4.134077 4.393389 2.133638 1.094915 2.855463 3.208895 4.677505 1.786204 1.763635 0.000000 4.869065 4.658756 3.813364 2.053150 2.157816 2.733751 3.344769 1.085393 3.238171 3.482351 2.380628 3.484889 0.000000 2.1576581 0.7935566 0.5823256 -10.02313 -9.97502 -9.96001 -9.92148 -9.21520 -9.20112 -7.04053 -7.02767 -7.02669 -7.02592 -7.01353 -7.01156 -0.96958 -0.87935 -0.83949 -0.80403 -0.76233 -0.66418 -0.62804 -0.59472 -0.52574 -0.48870 -0.44666 -0.42382 -0.41596 -0.40238 -0.40010 -0.37268 -0.35857 -0.32044 -0.29928 -0.28537 -0.28477 -0.28440 -0.25417 -0.23171 -0.10204 -0.08223 -0.00398 0.02872 0.04862 0.08763 0.10447 0.12841 0.13953 0.15474 0.17048 0.19010 0.20756 0.21796 0.22699 0.24603 0.25466 0.28693 0.29811 0.32180 0.32810 0.35226 0.35358 0.37387 0.37921 0.41233 0.42633 0.45389 0.50172 0.52368 0.54054 0.56049 0.56882 0.60335 0.64729 0.64903 0.65455 0.68070 0.69435 0.70030 0.72021 0.73600 0.78990 0.80296 0.84015 0.88584 0.93776 0.96053 1.03643 1.05663 1.08933 1.14938 1.21751 1.24608 1.37829 1.41508 5.84580 5.86302 5.87573 5.88464 5.88949 5.89756 8.78843 8.90042 22.29628 22.40265 22.53699 22.59548 22.68135 31.47734 31.48730 217.69661 217.82662 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 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 -100.73412 -100.71987 -14.04253 -14.03483 -10.03353 -10.02313 -9.97502 -9.96001 -9.92148 -9.21520 -9.20112 -7.04053 -7.02767 -7.02669 -7.02592 -7.01353 -7.01156 -0.96958 -0.87935 -0.83949 -0.80403 -0.76233 -0.66418 -0.62804 -0.59472 -0.52574 -0.48870 -0.44666 -0.42382 -0.41596 -0.40238 -0.40010 -0.37268 -0.35857 -0.32044 -0.29928 -0.28537 -0.28477 -0.28440 -0.25417 -0.23171 -0.10204 -0.08223 -0.00398 0.02872 0.04862 0.08763 0.10447 0.12841 0.13953 0.15474 0.17048 0.19010 0.20756 0.21796 0.22699 0.24603 0.25466 0.28693 0.29811 0.32180 0.32810 0.35226 0.35358 0.37387 0.37921 0.41233 0.42633 0.45389 0.50172 0.52368 0.54054 0.56049 0.56882 0.60335 0.64729 0.64903 0.65455 0.68070 0.69435 0.70030 0.72021 0.73600 0.78990 0.80296 0.84015 0.88584 0.93776 0.96053 1.03643 1.05663 1.08933 1.14938 1.21751 1.24608 1.37829 1.41508 5.84580 5.86302 5.87573 5.88464 5.88949 5.89756 8.78843 8.90042 22.29628 22.40265 22.53699 22.59548 22.68135 31.47734 31.48730 217.69661 217.82662 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00012 0.00154 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00412 -0.01511 -0.01187 0.02230 -0.01220 0.00399 -0.01039 0.00875 -0.00255 -0.01001 0.00000 -0.00248 0.00633 0.00001 0.00163 0.00166 0.00000 0.00000 0.00035 0.00063 -0.00005 0.00001 0.00000 0.00141 0.00000 0.00000 -0.01041 0.00496 0.00000 -0.00126 0.00400 -0.00324 0.00254 -0.00001 0.00491 0.00334 -0.00002 0.00346 -0.00375 0.00707 0.00000 -0.00179 -0.00182 -0.00221 0.00000 -0.00044 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0.14247 -0.00002 -0.00591 0.15269 -0.00105 -0.17823 -0.02706 0.00002 0.00000 0.04512 0.00987 -0.04486 -0.00067 0.00003 -0.07536 -0.00003 -0.00001 -0.06108 0.00627 0.00002 0.03348 -0.06399 0.02401 0.06808 -0.00020 0.06059 -0.05856 -0.00023 0.03341 -0.02556 -0.12862 -0.00020 -0.10407 0.06018 -0.11544 0.00062 -0.04762 0.00156 -0.06836 -0.10706 0.01238 0.00053 0.13531 0.05290 -0.02616 0.00008 -0.02413 0.01652 -0.02794 -0.06660 0.00253 0.06876 0.00018 0.00004 -0.03793 0.02661 -0.07212 -0.03059 0.16126 -0.11256 0.08111 0.40326 0.13678 -0.03780 -0.00030 -0.11063 0.47502 1.17601 0.39455 -0.47616 0.56706 0.00001 0.00001 0.00327 0.00539 -0.00161 -0.00747 0.02336 -0.00300 0.02693 0.00836 0.01247 0.00518 0.00891 0.01892 -0.00150 0.00457 -0.00047 0.00012 0.00006 -0.00027 0.00205 0.00307 -0.00229 0.00171 0.00103 0.00065 0.00334 0.00183 -0.00061 0.00000 0.00012 -0.00040 0.00000 -0.00085 -0.00458 -0.00744 -0.01485 0.00667 0.01005 -0.01285 0.01437 0.00063 0.01260 0.04274 -0.00009 -0.01079 0.07578 -0.00075 -0.14303 -0.02142 -0.00001 -0.00007 0.06737 -0.00833 -0.06793 -0.00122 0.00011 -0.14256 -0.00019 0.00014 -0.10003 -0.06929 -0.00035 -0.11752 -0.60855 0.15666 0.57043 -0.00028 0.30998 -0.67530 -0.00484 0.98727 -0.28530 -1.04111 -0.00117 -2.06562 0.75463 -1.37409 0.00612 -0.14899 0.00417 -0.45846 -1.23062 -0.69391 0.00254 0.44887 1.80515 -0.98536 0.00020 -1.08318 0.24484 -0.76674 -2.35898 0.06645 0.45098 -0.00208 0.00267 -1.20606 -0.54472 -0.89310 -0.68546 -0.87019 1.45961 0.07831 -1.44425 0.80951 -0.27254 0.00100 1.05262 -1.31815 -3.15958 -1.30802 2.29913 -1.81556 -0.00001 -0.00016 0.06238 0.05998 -0.03614 0.09605 -0.24097 -0.09421 -0.06840 -0.11133 -0.13184 -0.04662 -0.03790 -0.11270 0.05514 -0.05178 -0.02109 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22401 0.97480 1.00919 1.09818 0.90209 1.79613 1.79109 1.80127 0.22704 0.22749 0.22740 0.84770 0.78387 0.90475 0.76544 0.67514 0.93435 0.74384 1.22401 0.97466 1.00944 1.10014 0.89465 1.78395 1.80333 1.80132 0.22795 0.22643 0.22739 0.69376 0.94053 0.90553 0.51823 0.90805 0.93345 1.15974 0.83029 0.89066 0.71170 0.93514 1.14438 0.86160 -0.13659 0.21552 0.26810 1.15976 0.83030 0.89416 0.71273 1.05484 1.03767 0.84395 0.07078 0.04185 0.27416 1.17428 0.81403 0.76211 0.26173 0.94025 0.91062 0.78865 -0.09562 -0.25881 0.20035 1.17413 0.81433 0.72346 0.72186 0.87504 0.94220 0.94412 0.13118 0.22197 0.22561 1.17432 0.81394 0.76132 0.60274 0.87349 0.90070 0.82233 0.02720 0.12160 0.23325 1.17440 0.81401 0.77447 0.48791 0.87931 0.98389 0.74362 0.12677 0.20275 0.19963 1.17430 0.81430 0.78103 0.47305 0.86444 0.89800 0.82844 0.03107 0.27712 0.22498 0.50841 0.23860 0.51232 0.25685 0.50845 0.23859 0.51855 0.21120 -3.7415 2.0937 0.0010 4.2874 -65.6130 -67.8688 -64.7732 -4.2560 -0.0033 0.0006 0.4720 -1.7838 1.3118 -4.2560 -0.0033 0.0006 -29.1812 56.3728 -0.0065 -17.6607 13.0067 -0.0046 -5.6266 13.4858 -0.0056 -0.0027 -1494.5928 -644.2882 -72.7928 -50.2587 0.0030 -36.5609 -0.0113 -0.0206 0.0113 -370.3267 -262.5018 -126.9228 0.0063 0.0004 -8.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 5.374160 0.000000 2.701324 2.693536 0.000000 4.575809 2.697479 2.418395 0.000000 2.800955 4.543518 2.443605 2.462813 0.000000 3.169405 6.050352 3.832453 3.841206 1.506862 0.000000 1.818173 3.937814 1.342789 2.758389 1.421648 2.586657 0.000000 4.075871 3.955906 2.748979 1.367029 1.420820 2.567082 2.376437 0.000000 3.955622 1.804537 1.352589 1.351201 2.739039 4.245841 2.287915 2.294919 0.000000 3.083122 6.532205 4.191354 4.490665 2.165709 1.105207 2.916645 3.297636 4.759986 0.000000 4.265898 6.518709 4.603776 4.033391 2.160202 1.102800 3.484048 2.666909 4.743882 1.792078 0.000000 3.080599 6.532708 4.190580 4.491517 2.165730 1.105187 2.915556 3.298740 4.759854 1.773547 1.792121 0.000000 4.978567 4.790194 3.843889 2.092715 2.184952 2.796136 3.390855 1.095645 3.276883 3.566473 2.437433 3.568303 0.000000 2.0835689 0.7413544 0.5486801 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= 110 110 111 111 111 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 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= 2485 NPrTT= 12134 LenC2= 2283 LenP2D= 7920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.09D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 110 110 110 110 110 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1221.78136044093 -1221.77712383896 0.004236601975 -1221.94433468585 -0.167210846889 -1221.94589393359 -0.001559247748 -1221.95781996848 -0.011926034886 -1221.95929941183 -0.001479443354 -1221.95935140411 -0.000051992276 -1221.95937029692 -0.000018892810 -1221.95937120024 -0.000000903319 -1221.95938851351 -0.000017313272 -1221.95938870670 -0.000000193183 -1221.95938868346 0.000000023236 -1221.95938871190 -0.000000028444 -1221.95938871286 -0.000000000956 -1221.95938871299 -0.000000000132 -1221.95938871301 -0.000000000020 -1221.95938871300 0.000000000013 -1221.95938871 17 1.218759017612e+03 -4.016724541787e+03 1.012165453482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482646. IVT= 59160 IEndB= 59160 NGot= 4160749568 MDV= 4139203119 LenX= 4139203119 LenY= 4139189682 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47200975e+00 8.23714202e-01 3.90458550e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 7 7 6 6 6 6 6 1 1 1 1 -0.032984136 -0.029758245 -0.000008304 0.044283013 -0.011681418 0.000025100 0.000638737 0.000162501 0.000001577 0.010067221 0.005298207 0.000016490 -0.027752481 0.011229689 0.000024637 -0.007216373 0.003890158 -0.000032260 0.032739105 -0.009261646 0.000055250 0.017415419 0.020677970 0.000037610 -0.021891259 0.006110341 -0.000101313 -0.005905782 -0.003967419 0.002843569 0.001197616 0.005168496 0.000003860 -0.005947031 -0.004001220 -0.002847008 -0.004644049 0.006132585 -0.000019207 0.044283013 0.014119373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.97159250741 -1221.97167293752 -0.000080430109 -1221.97165629062 0.000016646903 -1221.97169354574 -0.000037255118 -1221.97169469488 -0.000001149145 -1221.97169480952 -0.000000114637 -1221.97169483265 -0.000000023137 -1221.97169483415 -0.000000001501 -1221.97169483448 -0.000000000327 -1221.97169483453 -0.000000000046 -1221.97169483453 0.000000000000 -1221.97169483 11 1.218051152605e+03 -3.987429649034e+03 9.979608264659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482646. IVT= 59160 IEndB= 59160 NGot= 4160749568 MDV= 4139203119 LenX= 4139203119 LenY= 4139189682 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= 6555 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 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 -100.730476 -100.718951 -14.053622 -14.046171 -10.045463 -10.034877 -9.986853 -9.974779 -9.929716 -9.209430 -9.197929 -7.035162 -7.024098 -7.022003 -7.020634 -7.010363 -7.008765 -0.966058 -0.872138 -0.820146 -0.785392 -0.754338 -0.667465 -0.626329 -0.599763 -0.521061 -0.483297 -0.440588 -0.420699 -0.409653 -0.400618 -0.398401 -0.378555 -0.348761 -0.315843 -0.295321 -0.291139 -0.285906 -0.283023 -0.257502 -0.238367 -0.108607 -0.094069 -0.046447 -0.014540 0.033889 0.079765 0.097581 0.125005 0.129772 0.147233 0.159488 0.184991 0.206638 0.212006 0.224278 0.241288 0.254162 0.286094 0.291094 0.307674 0.322903 0.337823 0.349750 0.358031 0.371992 0.394893 0.419827 0.447162 0.498419 0.516114 0.531413 0.535377 0.549759 0.600897 0.633442 0.642858 0.651440 0.681264 0.691802 0.702857 0.714905 0.732531 0.783784 0.804839 0.848857 0.879891 0.927486 0.945243 1.025979 1.036321 1.083795 1.135206 1.202619 1.235418 1.367082 1.406484 5.849257 5.863975 5.877995 5.885679 5.891396 5.900253 8.742962 8.852332 22.289610 22.391978 22.512392 22.582596 22.639948 31.465705 31.474533 217.637578 217.763671 137.016794 137.016804 22.044661 22.045620 15.957228 15.955857 15.954826 15.955450 15.955978 21.398170 21.398082 20.479021 20.478334 20.496984 20.498322 20.497110 20.498863 1.857237 2.149617 2.268042 2.892307 2.144889 1.823370 1.874481 1.935104 1.557860 1.775383 1.123044 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22398 0.97508 1.00963 1.09749 0.91181 1.79423 1.79136 1.80145 0.22766 0.22795 0.22773 0.81763 0.78100 0.90307 0.77530 0.72610 0.95525 0.74386 1.22398 0.97500 1.00978 1.10029 0.90484 1.78259 1.80282 1.80163 0.22862 0.22686 0.22767 0.66902 0.92937 0.90581 0.55721 0.92338 0.95289 1.15970 0.83036 0.88709 0.70997 0.93685 1.14690 0.86418 -0.15631 0.20761 0.27152 1.15979 0.83029 0.89531 0.72721 1.04326 1.03574 0.84100 0.07060 0.03906 0.27708 1.17440 0.81408 0.76268 0.32492 0.92597 0.88823 0.76790 -0.08890 -0.24777 0.21070 1.17417 0.81435 0.72262 0.73291 0.86127 0.93859 0.94032 0.13016 0.22222 0.22595 1.17446 0.81400 0.75625 0.63788 0.85742 0.86292 0.80469 0.02956 0.12076 0.22952 1.17446 0.81406 0.77420 0.50423 0.86259 0.97212 0.73806 0.11500 0.19568 0.20882 1.17439 0.81434 0.77164 0.51641 0.83426 0.88164 0.81845 0.03460 0.26120 0.22125 0.50353 0.24091 0.50899 0.26329 0.50354 0.24093 0.51278 0.22302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C H H H H 0.009425 0.034397 0.142147 0.080656 0.467782 -0.762564 -0.287440 -0.359211 -0.328196 0.255554 0.227721 0.255533 0.264196 0.00000 -1.52112491e+00 9.56150551e-01 4.07539671e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8663 2.4303 0.0010 4.5667 -66.3466 -68.0340 -65.3877 -4.7155 -0.0004 0.0015 0.2428 -1.4445 1.2017 -4.7155 -0.0004 0.0015 -36.6946 60.7463 -0.0286 -17.8509 14.7858 0.0007 -6.4771 14.2947 -0.0095 -0.0040 -1594.1635 -668.4053 -73.9449 -55.5248 0.1042 -42.5111 0.0277 0.0460 0.0394 -392.9242 -281.6038 -131.8427 0.0159 0.0311 -9.9291 0 -1221.9716948 5.211E-9 4.236E-4 0.1805376,-1.0739758,0.8934382,-3.5058753,-0.0002698,0.0011252 C01 [X(C5H4Cl2N2)] -1.5211249 0.9561506 0.0004075 @ -0.000383648 -0.000477326 0.000007511 -0.000296740 0.000004953 -0.000056426 -0.000965934 -0.000023734 -0.000069567 0.000097347 -0.000996885 -0.000079612 0.000517685 -0.000254030 0.000001351 0.000278940 -0.000160534 0.000012243 0.000902595 0.000595211 -0.000027368 -0.001047858 -0.000010991 -0.000013642 0.000635110 0.001122457 0.000224943 0.000050225 0.000160975 -0.000040567 -0.000123299 -0.000096028 0.000000616 0.000053510 0.000163738 0.000035859 0.000282067 -0.000027806 0.000004659 158.97289999999998 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074508 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H4Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.97289999999998 0 1 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18629.inp" -scrdir="/scratch/" chk=000074508-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 000074508 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 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| 0.001120 0.000423 0.002513 0.001460 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.212241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.4459678947 114 256 114 41 41 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 0 158.97289999999998 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 5.374160 0.000000 2.701324 2.693537 0.000000 4.575809 2.697480 2.418395 0.000000 2.800955 4.543518 2.443604 2.462812 0.000000 3.169405 6.050352 3.832452 3.841205 1.506862 0.000000 1.818173 3.937814 1.342788 2.758390 1.421648 2.586656 0.000000 4.075871 3.955906 2.748978 1.367029 1.420820 2.567082 2.376437 0.000000 3.955623 1.804537 1.352590 1.351202 2.739039 4.245841 2.287915 2.294919 0.000000 3.083122 6.532206 4.191354 4.490665 2.165709 1.105208 2.916645 3.297636 4.759987 0.000000 4.265898 6.518710 4.603776 4.033391 2.160202 1.102800 3.484048 2.666909 4.743883 1.792078 0.000000 3.080600 6.532709 4.190580 4.491517 2.165730 1.105187 2.915557 3.298740 4.759854 1.773548 1.792122 0.000000 4.978567 4.790194 3.843888 2.092715 2.184953 2.796136 3.390855 1.095645 3.276883 3.566473 2.437433 3.568303 0.000000 C5H4Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,8,5,7,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:13ClClN2N2C3CC3C3C3HHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s6;s6;s8;/rC:;;;;;;;;;;;;; 2.0835688 0.7413544 0.5486801 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= 2485 NPrTT= 12134 LenC2= 2283 LenP2D= 7920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.09D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1221.80940192735 -1221.77707563703 0.032326290329 -1221.95080645661 -0.173730819582 -1221.94955392020 0.001252536407 -1221.96930446773 -0.019750547533 -1221.97155160259 -0.002247134856 -1221.97160293270 -0.000051330107 -1221.97163265515 -0.000029722457 -1221.97163349570 -0.000000840549 -1221.97163296729 0.000000528409 -1221.97163312060 -0.000000153305 -1221.97163309433 0.000000026264 -1221.97163312792 -0.000000033588 -1221.97163313048 -0.000000002560 -1221.97163313077 -0.000000000291 -1221.97163313078 -0.000000000009 -1221.97163313077 0.000000000008 -1221.97163313 17 1.218051234669e+03 -3.987429662436e+03 9.979608267411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482602. IVT= 59116 IEndB= 59116 NGot= 402653184 MDV= 381106779 LenX= 381106779 LenY= 381093342 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= 6555 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22464209. 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= 6555 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= 7.13D-15 2.38D-09 XBig12= 2.58D+02 9.16D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.13D-15 2.38D-09 XBig12= 6.76D+01 1.55D+00. 39 vectors produced by pass 2 Test12= 7.13D-15 2.38D-09 XBig12= 7.22D-01 1.75D-01. 39 vectors produced by pass 3 Test12= 7.13D-15 2.38D-09 XBig12= 1.46D-03 5.69D-03. 33 vectors produced by pass 4 Test12= 7.13D-15 2.38D-09 XBig12= 2.67D-07 7.11D-05. 11 vectors produced by pass 5 Test12= 7.13D-15 2.38D-09 XBig12= 5.74D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 7.13D-15 2.38D-09 XBig12= 1.24D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 202 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.354 -0.598 88.424 -0.007 -0.004 37.205 245.115 9.971 184.378 -0.027 -0.007 54.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT237.600S Tue Jun 6 15:53:20 2017 -100.73049 -100.71895 -14.05362 -14.04617 -10.04546 -10.03487 -9.98685 -9.97478 -9.92972 -9.20944 -9.19793 -7.03517 -7.02410 -7.02201 -7.02064 -7.01036 -7.00876 -0.96605 -0.87214 -0.82015 -0.78539 -0.75434 -0.66746 -0.62633 -0.59976 -0.52106 -0.48329 -0.44058 -0.42070 -0.40965 -0.40062 -0.39840 -0.37855 -0.34876 -0.31584 -0.29531 -0.29113 -0.28591 -0.28302 -0.25750 -0.23836 -0.10860 -0.09407 -0.04644 -0.01454 0.03389 0.07977 0.09759 0.12501 0.12977 0.14723 0.15951 0.18498 0.20666 0.21201 0.22428 0.24130 0.25420 0.28611 0.29110 0.30772 0.32291 0.33784 0.34973 0.35803 0.37199 0.39490 0.41982 0.44719 0.49843 0.51612 0.53142 0.53538 0.54976 0.60090 0.63344 0.64286 0.65146 0.68127 0.69181 0.70286 0.71485 0.73255 0.78378 0.80483 0.84883 0.87989 0.92750 0.94522 1.02601 1.03633 1.08379 1.13517 1.20261 1.23542 1.36709 1.40652 5.84927 5.86399 5.87798 5.88566 5.89142 5.90029 8.74296 8.85232 22.28961 22.39198 22.51240 22.58260 22.63995 31.46571 31.47454 217.63757 217.76367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C H H H H 0.009404 0.034404 0.142143 0.080601 0.467720 -0.762547 -0.287416 -0.359202 -0.328100 0.255548 0.227720 0.255527 0.264200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N C C C C C 0.009404 0.034404 0.142143 0.080601 0.467720 -0.023753 -0.287416 -0.095002 -0.328100 0.00000 -1.43582464e+00 1.08004674e+00 4.07785064e-04 1.28353858e+02 -5.97854479e-01 8.84241292e+01 -7.02564306e-03 -3.63567473e-03 3.72052008e+01 -7.4734 -0.0011 0.0020 0.0024 2.6505 9.5322 89.1934 134.1565 164.4448 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 89.1494 134.0838 164.4370 195.4300 245.9039 311.4024 371.5294 391.9280 442.4517 451.4984 614.2008 634.6960 673.3184 759.6736 799.0134 919.4259 994.7161 1047.7339 1049.9422 1159.0141 1224.7741 1256.8580 1289.6779 1377.5523 1405.3910 1442.6688 1458.3870 1490.3361 1543.7647 2988.7432 3071.4825 3099.3430 3146.3548 4.1944 1.0668 12.4020 16.8526 3.8778 4.3458 17.7487 11.1103 3.7066 4.6054 7.9916 7.3766 8.2202 7.4762 10.6813 1.3603 1.5711 1.5299 5.0410 8.4743 3.8451 10.9200 2.7024 2.6517 1.2153 1.9857 1.0436 1.7492 6.4618 1.0368 1.0975 1.1001 1.0931 0.0196 0.0113 0.1976 0.3792 0.1382 0.2483 1.4435 1.0055 0.4275 0.5531 1.7762 1.7508 2.1957 2.5421 4.0177 0.6775 0.9159 0.9895 3.2741 6.7070 3.3983 10.1636 2.6483 2.9648 1.4142 2.4350 1.3078 2.2891 9.0733 5.4566 6.1004 6.2262 6.3759 1.6527 0.2195 0.0496 0.2384 1.6120 0.0823 2.1281 10.8213 2.1179 1.9414 0.0002 19.5244 45.1002 2.7464 80.5850 7.4917 8.7454 10.1863 81.6435 112.7575 4.1465 2.0167 57.5406 327.6550 16.7066 34.6716 16.5181 128.5513 92.8218 10.6344 8.4880 13.3410 11.4551 17 17 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 -0.10 0.24 0.13 0.52 0.00 0.00 0.16 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