Gaussian 09 GINC-KIMIK2109 CBGUSER 000155418 EM64L-G09RevD.01 31-Aug-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 205.8542 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16886.inp" -scrdir="/scratch/" chk=000155418.chk nprocshared=8 mem=21GB #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 000155418 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 6 7 9 7 7 8 8 9 7 8 9 10 11 1.7828 1.7827 1.7382 1.7415 1.2265 1.515 1.3512 1.5041 1.091 1.0979 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 7 7 8 1 1 1 2 2 6 3 3 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 9 2 6 10 6 10 10 4 6 6 6 11 11 124.0939 116.6741 119.232 110.8396 111.4355 105.2481 111.4376 105.2569 112.2999 113.3758 124.4901 122.134 123.8216 118.8479 117.3305 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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 1 2 10 1 2 10 3 4 3 4 5 11 5 11 117.8093 -117.8054 0.0083 -62.1955 62.1899 -179.9965 -0.0046 -179.9716 -179.9998 0.0332 0.0173 -179.9616 -179.9871 0.0339 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 49 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 12752 LenC2= 2423 LenP2D= 7672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.96D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00569 0.00711 0.01234 0.02717 0.02734 0.07039 0.07474 0.09738 0.13953 0.16273 0.20672 0.22021 0.22663 0.23549 0.24788 0.25019 0.26747 0.27523 0.27559 0.30250 0.30847 0.31867 0.34171 0.34822 0.45218 0.55719 0.88104 RFO step: Lambda=-6.03946695D-07. 1 2 0.00077670 0.00000034 0.00000033 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.53465 3.53462 3.41062 3.40064 2.36622 2.84282 2.58400 2.84474 2.06812 2.10271 2.10025 2.08616 2.09678 1.93701 1.93535 1.83680 1.93534 1.83683 1.97836 1.95865 2.16425 2.16028 2.15438 2.12507 2.00373 2.06132 -2.06168 -0.00016 -1.08035 1.07984 3.14136 -0.00001 3.14155 -3.14153 0.00003 -0.00002 3.14153 3.14150 -0.00013 0.00005 0.00005 -0.00017 -0.00020 -0.00018 -0.00014 0.00019 0.00012 0.00009 0.00009 0.00010 -0.00012 0.00002 -0.00009 -0.00002 0.00002 -0.00001 0.00001 0.00009 0.00011 -0.00017 0.00006 -0.00007 0.00008 -0.00001 0.00007 -0.00006 0.00000 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00013 -0.00006 -0.00007 0.00001 -0.00002 -0.00003 -0.00002 0.00015 -0.00003 -0.00011 0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00010 0.00001 0.00006 -0.00007 0.00004 -0.00001 -0.00003 -0.00006 0.00004 -0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00006 0.00003 0.00023 0.00023 -0.00062 -0.00075 -0.00027 -0.00061 0.00036 0.00038 0.00022 0.00022 0.00040 -0.00045 0.00005 -0.00089 -0.00022 0.00029 -0.00017 0.00024 0.00077 0.00044 -0.00071 0.00027 -0.00029 0.00041 -0.00012 0.00106 -0.00036 0.00033 0.00128 -0.00015 0.00055 0.00004 0.00014 -0.00018 -0.00008 -0.00013 0.00044 0.00009 0.00066 0.00021 0.00022 -0.00072 -0.00088 -0.00033 -0.00067 0.00037 0.00036 0.00020 0.00021 0.00054 -0.00048 -0.00006 -0.00087 -0.00017 0.00027 -0.00012 0.00022 0.00068 0.00045 -0.00065 0.00020 -0.00025 0.00040 -0.00015 0.00100 -0.00033 0.00032 0.00121 -0.00011 0.00054 0.00004 0.00014 -0.00018 -0.00008 -0.00019 0.00048 0.00003 0.00069 3.53486 3.53484 3.40991 3.39976 2.36589 2.84215 2.58437 2.84510 2.06832 2.10291 2.10080 2.08567 2.09672 1.93615 1.93518 1.83708 1.93522 1.83706 1.97904 1.95910 2.16360 2.16048 2.15413 2.12547 2.00358 2.06232 -2.06201 0.00016 -1.07913 1.07973 -3.14129 0.00002 -3.14150 3.14148 -0.00004 -0.00021 -3.14117 3.14152 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000089 0.002643 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.442591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 6 7 9 7 7 8 8 9 7 8 9 10 11 1.8705 1.8704 1.8048 1.7995 1.2522 1.5044 1.3674 1.5054 1.0944 1.1127 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 7 7 8 1 1 1 2 2 6 3 3 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 9 2 6 10 6 10 10 4 6 6 6 11 11 120.3357 119.5279 120.1364 110.9828 110.8872 105.2411 110.887 105.2427 113.3517 112.2224 124.0024 123.7752 123.437 121.7578 114.8053 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 8 8 8 9 9 9 7 7 9 9 7 7 8 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 1 2 10 1 2 10 3 4 3 4 5 11 5 118.1049 -118.1254 -0.0093 -61.8993 61.8703 -180.0136 -0.0008 -180.0023 180.0035 0.002 -0.0012 -180.0035 179.9945 -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 = 0.0|-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 0 205.8542 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; 0.000000 2.935600 0.000000 4.441201 4.441177 0.000000 5.222165 5.222551 2.907947 0.000000 3.137232 3.137421 5.148908 4.235103 0.000000 2.729028 2.729002 2.739894 2.713265 2.412557 0.000000 1.782790 1.782719 3.189683 4.150357 2.886398 1.514977 0.000000 3.779927 3.779874 1.738197 1.741491 3.596542 1.351207 2.532956 0.000000 3.248845 3.248790 4.118429 3.016411 1.226501 1.504138 2.569728 2.464392 0.000000 2.322006 2.322067 2.682270 4.427140 3.962736 2.177110 1.091004 2.688618 3.510076 0.000000 4.244577 4.244091 4.413924 2.522416 2.002308 2.232565 3.556953 2.675854 1.097942 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22.24642 22.47538 22.53614 22.64560 41.51178 217.46743 217.58308 217.60350 217.79781 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 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|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 -100.76917 -100.76694 -100.71852 -100.71851 -18.78834 -10.05961 -10.03549 -10.01181 -9.97972 -9.24927 -9.24721 -9.19892 -9.19890 -7.07509 -7.07316 -7.06125 -7.06033 -7.05901 -7.05824 -7.02514 -7.02513 -7.01078 -7.01077 -7.00989 -7.00988 -0.99872 -0.90803 -0.86238 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0.42643 2.65301 -0.68371 -0.33756 -0.00005 -0.00010 0.18471 -0.12795 -0.01452 -0.07353 -0.09311 0.00003 0.00012 -0.20625 -0.00003 0.12665 -0.17842 0.00006 -0.06146 -0.09008 -0.11901 -0.04327 -0.21541 0.08560 -0.01995 -0.03441 -0.00002 -0.01201 -0.01734 0.00000 -0.00003 -0.00001 -0.00001 -0.00026 -0.00027 -0.00020 -0.00029 -0.00032 0.00003 -0.00078 -0.00015 -0.00049 0.00011 0.00001 0.00000 0.00000 0.00000 0.00030 0.00005 -0.00004 -0.00001 -0.00001 0.00008 0.00006 0.03226 0.00818 -0.00120 -0.00981 0.00000 0.02777 -0.05961 -0.10594 0.17118 -0.02626 0.10239 0.00004 -0.04695 -0.11826 0.00000 -0.06117 -0.00003 -0.00056 0.00000 0.01900 -0.01131 0.00002 -0.00003 -0.04004 -0.00002 0.16150 0.00001 0.02227 -0.00004 0.01936 -0.00774 0.00008 -0.09682 -0.07983 0.05375 0.04550 -0.05692 -0.00006 -0.00009 0.09786 -0.01481 -0.03394 0.00033 0.18704 -0.09029 -0.08718 0.00031 0.04424 -0.05746 0.16121 -0.02902 -0.01960 0.00887 0.00005 0.00010 -0.08379 0.00089 -0.17366 -0.00011 -0.03479 0.23919 -0.08507 -0.00025 0.02432 -0.00038 -0.02164 0.09342 0.32557 -0.19852 0.00020 -0.35407 -0.49263 0.00562 -0.33548 -1.21145 0.47359 -0.00004 0.00004 -0.02075 -0.00569 -0.01432 -0.03610 0.00174 -0.00003 0.00002 0.00408 0.00003 -0.01077 0.05408 -0.00011 0.02367 -0.05054 0.02844 0.01029 -0.00432 0.00218 0.02211 0.00995 -0.00001 0.00475 -0.00968 0.00001 0.00010 0.00003 0.00003 0.00114 0.00269 -0.00009 0.00269 0.00086 0.00042 0.00283 0.00038 0.00124 -0.00034 0.00039 0.00000 0.00023 0.00000 -0.00175 -0.00002 0.00002 0.00088 0.00100 -0.00136 -0.00104 -0.02237 -0.02793 0.00663 -0.00026 0.00001 -0.01151 0.00788 -0.05457 0.05075 -0.04388 0.03839 0.00003 -0.02988 -0.06541 0.00002 -0.12739 -0.00010 -0.02477 0.00004 -0.02705 -0.01842 0.00003 -0.00001 -0.05099 0.00002 0.28094 -0.00013 -0.03499 -0.00030 0.07409 -0.00798 0.00047 -0.54711 -0.78255 1.01227 0.32048 0.09146 -0.00012 -0.00364 1.89905 0.51341 -0.59697 0.00207 1.01897 1.15807 -1.57990 0.00982 -0.11836 0.08261 2.06441 -0.32299 0.14005 -0.04111 0.00012 0.00071 -0.57341 -0.00019 0.14555 -0.00072 0.42478 1.18504 -0.49197 0.00010 -0.55983 -0.00038 -0.76076 -1.42205 -1.76347 0.34976 -0.00145 1.75318 0.84862 0.08378 0.98048 2.73166 -1.77163 0.00022 -0.00019 0.08369 0.07822 0.01782 0.18758 0.03276 0.00011 -0.00004 0.05447 -0.00011 0.23177 -0.15453 0.00068 -0.12256 0.13224 -0.14449 -0.04064 0.08700 0.03960 -0.12722 -0.02889 0.00007 -0.02422 0.02502 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74385 1.22400 0.97433 1.01146 1.09111 0.91176 1.79595 1.80390 1.78803 0.22768 0.22704 0.22838 0.83930 0.94022 0.73797 0.79404 0.95375 0.60148 0.74385 1.22400 0.97433 1.01146 1.09111 0.91176 1.79595 1.80390 1.78803 0.22768 0.22704 0.22838 0.83927 0.94022 0.73801 0.79396 0.95376 0.60152 0.74386 1.22397 0.97511 1.00926 1.10213 0.91062 1.80029 1.78538 1.80190 0.22672 0.22814 0.22720 0.90082 0.70835 0.91445 0.85910 0.54674 0.92762 0.74386 1.22398 0.97497 1.00960 1.10045 0.91168 1.79339 1.79210 1.80219 0.22737 0.22753 0.22719 0.81244 0.79460 0.91793 0.72006 0.67453 0.93356 1.13254 0.85910 0.98340 0.85107 1.11489 1.33540 0.91877 0.20499 0.40620 0.32852 1.17436 0.81409 0.75590 0.23962 0.88457 0.89812 0.81592 -0.39020 -0.19549 0.21724 1.17438 0.81396 0.70786 1.02152 0.84058 0.98696 0.76621 0.17803 0.27902 0.09061 1.17444 0.81391 0.73955 0.91806 0.91516 0.78192 0.85768 0.10058 0.05864 0.27537 1.17457 0.81397 0.79673 0.46947 0.90173 0.93095 0.68117 0.10449 0.12193 0.15803 0.50892 0.12785 0.51645 0.28271 3.6126 1.0827 0.0007 3.7713 -84.4487 -77.0621 -79.4878 -3.8285 -0.0011 -0.0019 -4.1158 3.2707 0.8451 -3.8285 -0.0011 -0.0019 -7.7029 -42.6079 0.0164 8.8873 -13.2217 0.0046 -8.5892 -19.3634 0.0064 -0.0002 -1698.7483 -745.7940 -388.9175 44.3551 -0.0104 43.7767 -0.0164 0.0042 -0.0031 -412.7587 -340.2263 -197.5906 0.0027 -0.0012 21.0273 0 0 0 0 0 0 0 0 0 0 0 205.8542 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; 0.000000 3.082651 0.000000 4.458926 4.459276 0.000000 5.341593 5.341676 2.992063 0.000000 3.230681 3.230062 5.238796 4.375382 0.000000 2.787133 2.787117 2.808450 2.800727 2.431323 0.000000 1.870454 1.870441 3.142731 4.193994 2.948598 1.504355 0.000000 3.818377 3.818532 1.804825 1.799542 3.642347 1.367392 2.492133 0.000000 3.331616 3.331295 4.200234 3.129624 1.252152 1.505374 2.600280 2.490548 0.000000 2.402616 2.402628 2.580705 4.434135 4.027459 2.183107 1.094402 2.634616 3.541210 0.000000 4.325430 4.325239 4.469118 2.585824 2.067036 2.215792 3.569521 2.664297 1.112705 4.392971 0.000000 1.0696544 0.5393655 0.4691783 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= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 12752 LenC2= 2411 LenP2D= 7593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2068.20822558442 -2067.23703458623 0.971190998192 -2068.10207362573 -0.865039039508 -2068.38648415070 -0.284410524966 -2068.39010935996 -0.003625209260 -2068.39612039394 -0.006011033981 -2068.39706206721 -0.000941673271 -2068.39711625353 -0.000054186319 -2068.39712795280 -0.000011699263 -2068.39712858605 -0.000000633255 -2068.39724196762 -0.000113381565 -2068.39724207670 -0.000000109085 -2068.39724166297 0.000000413731 -2068.39724219107 -0.000000528099 -2068.39724220190 -0.000000010828 -2068.39724220274 -0.000000000843 -2068.39724220275 -0.000000000015 -2068.39724220278 -0.000000000029 -2068.39724220277 0.000000000009 -2068.39724220 19 2.062874348796e+03 -6.469440289189e+03 1.556495761945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 2818572288 MDV= 2786492324 LenX= 2786492324 LenY= 2786476007 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42129114e+00 4.25960466e-01 2.80515516e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 17 17 8 6 6 6 6 1 1 -0.018286042 -0.002061568 -0.032313308 -0.018304184 -0.002049898 0.032327521 0.009427700 0.027790711 0.000007392 0.022945356 -0.020011364 0.000005734 -0.041208679 -0.007468054 -0.000021185 -0.017583509 -0.006083515 0.000002548 0.035528070 0.005153442 -0.000018019 -0.014661193 -0.001635388 -0.000029058 0.024689211 0.006356565 0.000035925 0.005519718 0.002075464 0.000007861 0.011933552 -0.002066396 -0.000005412 0.041208679 0.016508222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2068.40888783377 -2068.40890295310 -0.000015119325 -2068.40889888037 0.000004072728 -2068.40890435699 -0.000005476614 -2068.40890457300 -0.000000216012 -2068.40890460465 -0.000000031653 -2068.40890460993 -0.000000005283 -2068.40890461057 -0.000000000635 -2068.40890461060 -0.000000000035 -2068.40890461063 -0.000000000023 -2068.40890461 10 2.062243043486e+03 -6.433374680780e+03 1.538856030971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104093. IVT= 67964 IEndB= 67964 NGot= 2818572288 MDV= 2786492324 LenX= 2786492324 LenY= 2786476007 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 -100.771129 -100.770553 -100.719449 -100.719448 -18.795791 -10.071011 -10.045100 -10.021230 -9.991016 -9.249817 -9.249198 -9.198003 -9.197988 -7.076171 -7.075424 -7.061680 -7.061205 -7.061072 -7.060487 -7.024532 -7.024529 -7.010113 -7.010110 -7.009237 -7.009233 -0.988819 -0.890273 -0.837878 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15.955948 15.954940 21.398450 21.398528 21.398427 21.398470 20.478678 20.478917 20.498314 20.498204 20.498436 20.498445 20.478768 20.478846 20.497628 20.497686 20.498740 20.498805 2.669407 2.319918 2.303087 3.141918 3.158409 2.338744 2.193506 2.134988 1.537869 1.895970 2.021092 1.650990 1.615026 2.027442 1.931941 2.359292 1.824192 2.321843 2.463827 2.582488 2.354292 2.285455 2.390624 2.346769 2.350187 2.394649 2.050513 3.047834 2.854366 2.253452 2.709903 2.261214 1.321078 1.624504 1.341953 1.634947 1.458452 1.396461 2.491496 1.438358 2.137703 1.730542 1.520695 1.905430 2.405990 1.563322 1.707431 2.548986 2.940030 2.702273 2.813634 3.165930 3.178234 3.330797 3.102177 2.980676 3.189357 2.879269 3.050972 2.989088 3.029930 2.994394 3.258930 2.970840 3.084086 2.794052 2.836962 2.967915 3.106522 3.805019 3.528487 3.769279 3.635891 2.997806 3.108481 5.068283 16.511269 16.513894 16.540588 16.547943 16.576723 16.519684 16.530527 16.514154 16.544516 16.520950 16.577839 16.513350 34.745804 34.760427 34.820605 34.900647 57.405755 57.390150 57.397389 57.395575 105.843853 561.665757 561.748615 561.832462 562.021140 2.062243043486D+03 PT328.400S 2017-08-31T20:11:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O C C C C H H 0.105736 0.105755 0.108320 0.112581 -0.134889 0.785874 -0.859118 -0.635309 -0.153025 0.363231 0.200843 0.00000 -10.07101 -10.04510 -10.02123 -9.99102 -9.24982 -9.24920 -9.19800 -9.19799 -7.07617 -7.07542 -7.06168 -7.06121 -7.06107 -7.06049 -7.02453 -7.02453 -7.01011 -7.01011 -7.00924 -7.00923 -0.98882 -0.89027 -0.83788 -0.81346 -0.75951 -0.75481 -0.63008 -0.60883 -0.52454 -0.50191 -0.46758 -0.43449 -0.42318 -0.41510 -0.39533 -0.39075 -0.37252 -0.34791 -0.33080 -0.31812 -0.29611 -0.28934 -0.27989 -0.27919 -0.26798 -0.23332 -0.14388 -0.10216 -0.07836 -0.07506 -0.03713 0.01983 0.07503 0.12218 0.14012 0.16877 0.20173 0.21910 0.26291 0.27287 0.28764 0.30411 0.32729 0.33244 0.38070 0.40084 0.40264 0.41948 0.44073 0.46997 0.51143 0.55372 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0.00005 0.11163 1.20298 -1.98963 0.00748 -0.17991 0.79182 0.24748 -0.16317 -0.15061 -0.25644 0.00019 -0.00021 -1.11805 0.00079 -0.43625 0.00052 0.82143 -0.31154 0.26474 0.00030 0.67341 -0.00205 -0.68509 -0.68235 -0.50856 -1.73415 -0.00019 0.97880 -1.49444 -0.07317 2.64659 -1.19868 -0.24079 0.00005 -0.00001 0.19541 0.09378 -0.00756 -0.20354 -0.07529 0.00009 -0.14287 0.00007 -0.00056 0.12121 -0.17671 -0.00001 -0.08794 -0.13702 -0.12529 -0.03808 -0.19899 0.08680 -0.01281 -0.03369 -0.00001 -0.01736 -0.02720 -0.00003 0.00000 -0.00001 -0.00001 -0.00026 -0.00028 -0.00020 -0.00024 -0.00029 -0.00079 -0.00004 -0.00002 -0.00049 0.00002 0.00011 0.00000 0.00000 0.00032 -0.00001 -0.00002 0.00009 0.00000 0.00000 0.00010 0.00003 0.03127 0.00951 0.00032 -0.00929 0.00000 0.02841 -0.07001 -0.09967 0.16686 -0.04268 0.09945 -0.00005 -0.13096 -0.00895 0.00000 -0.06431 0.00000 -0.00243 0.00000 0.01583 -0.01022 0.00002 -0.00006 -0.03665 0.00000 0.15529 0.00000 0.01772 0.01763 0.00004 -0.01093 0.00000 -0.10022 -0.10432 0.03804 0.03772 -0.05705 0.00000 0.07014 0.00002 0.07481 0.01267 -0.00016 0.18370 0.08842 0.09825 -0.00037 0.00523 -0.02502 -0.16475 -0.07742 -0.01715 0.01210 0.00004 -0.00010 -0.14409 0.00011 -0.13415 -0.00016 -0.05529 0.27403 -0.11693 -0.00017 0.00027 0.00006 0.02546 0.04768 0.34673 -0.16070 0.00033 0.54854 0.06242 0.10543 -0.54409 -1.13500 0.44724 0.00000 0.00000 -0.02771 -0.00369 0.00348 -0.03113 0.02405 -0.00002 0.00404 0.00000 0.00006 -0.01258 0.05376 -0.00001 0.02629 -0.04775 0.02678 0.00770 -0.00288 0.00053 0.02149 0.00978 0.00000 0.00523 -0.00908 0.00010 0.00003 0.00003 0.00003 0.00124 0.00256 0.00009 0.00275 0.00060 0.00292 0.00098 0.00006 0.00133 -0.00056 -0.00046 0.00000 0.00000 -0.00182 0.00031 0.00002 -0.00012 0.00019 0.00094 -0.00173 -0.00045 -0.01993 -0.02782 0.00386 -0.00270 0.00000 -0.01152 -0.00016 -0.05291 0.04921 -0.05112 0.03763 -0.00003 -0.08653 -0.02055 0.00001 -0.13313 0.00001 -0.02710 -0.00001 -0.03003 -0.01940 0.00001 -0.00009 -0.05173 0.00000 0.27863 0.00001 -0.03475 0.05629 0.00012 -0.01498 -0.00001 -0.59735 -1.11741 0.61794 0.09510 0.15425 -0.00001 1.76775 0.00033 0.83482 0.00329 -0.00062 0.85966 -1.23099 1.32212 -0.00494 -0.61614 -0.24103 -1.53617 -0.93383 0.19072 0.02291 0.00036 -0.00077 -0.26494 -0.00026 0.49055 0.00100 0.34403 0.91368 -0.46831 -0.00002 -0.97802 -0.00172 -1.09588 -1.08289 -1.79144 0.20443 -0.00101 -1.71302 0.63423 0.08943 1.41022 2.33794 -1.76023 0.00002 0.00002 0.11910 -0.03658 -0.04651 0.18190 -0.05851 0.00017 0.01561 -0.00004 -0.00109 0.23522 -0.17489 0.00012 -0.14154 0.11127 -0.13822 -0.04127 0.08630 0.04806 -0.13468 -0.03248 0.00002 -0.02799 0.02066 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 0.74386 1.22398 0.97462 1.01159 1.09292 0.91906 1.79583 1.80379 1.78702 0.22800 0.22730 0.22883 0.83380 0.93592 0.72028 0.81886 0.96959 0.63276 0.74386 1.22398 0.97462 1.01159 1.09292 0.91906 1.79582 1.80379 1.78703 0.22800 0.22730 0.22883 0.83373 0.93593 0.72035 0.81875 0.96958 0.63285 0.74388 1.22395 0.97534 1.00949 1.10345 0.91555 1.80044 1.78400 1.80207 0.22695 0.22860 0.22736 0.89971 0.68630 0.91447 0.88032 0.56179 0.93935 0.74387 1.22396 0.97524 1.00971 1.10317 0.91446 1.79174 1.79252 1.80231 0.22774 0.22774 0.22733 0.78805 0.79682 0.91773 0.71644 0.71094 0.94151 1.13261 0.85904 0.98703 0.86232 1.09433 1.33373 0.91634 0.21051 0.41573 0.33241 1.17439 0.81409 0.76078 0.25977 0.87723 0.90253 0.81001 -0.38712 -0.21023 0.21576 1.17456 0.81393 0.71279 1.01926 0.80845 0.97673 0.72257 0.16206 0.23357 0.11587 1.17462 0.81390 0.73876 0.94102 0.88708 0.74499 0.83819 0.07910 0.08138 0.27283 1.17462 0.81399 0.79558 0.48014 0.89612 0.91907 0.67367 0.10533 0.11630 0.16148 0.50513 0.15000 0.50876 0.29662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O C C C C H H 0.051987 0.052015 0.076989 0.088725 -0.144044 0.782795 -0.739792 -0.571851 -0.136303 0.344868 0.194612 0.00000 1.48444307e+00 3.52145094e-01 2.36268198e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7731 0.8951 0.0001 3.8778 -85.0567 -77.2394 -79.8894 -3.8885 0.0008 0.0006 -4.3282 3.4891 0.8391 -3.8885 0.0008 0.0006 -5.2084 -45.4522 0.0068 10.3401 -15.2850 0.0019 -8.6792 -20.5174 0.0002 -0.0042 -1733.0761 -782.3642 -421.0635 42.1196 -0.0118 46.2743 0.0711 -0.0112 0.0711 -425.4800 -351.7403 -209.7483 0.0258 0.0015 21.1497 0 -2068.4089046 5.247E-9 1.508E-4 -3.217908,2.5940818,0.6238263,-2.8910408,0.0006123,0.0004672 C01 [X(C4H2Cl4O1)] 1.4844431 0.3521451 0.0000236 @ -0.000070190 -0.000031805 -0.000006764 -0.000069731 -0.000024723 0.000007843 -0.000137624 -0.000133230 -0.000001007 -0.000160461 0.000123928 -0.000000677 0.000151800 0.000113555 -0.000001985 -0.000236152 0.000282616 0.000005550 0.000231303 -0.000131736 0.000000970 0.000511987 -0.000080110 0.000000690 -0.000314643 -0.000183036 -0.000007423 0.000005606 0.000094238 0.000000639 0.000088106 -0.000029697 0.000002165 205.8542 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000155418 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H2Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.8542 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12754.inp" -scrdir="/scratch/" chk=000155418-Freq.chk nprocshared=8 mem=21GB #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 000155418 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 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 (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| 0.000552 0.000151 0.001625 0.000711 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -8.851152e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.8666970694 126 272 126 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 205.8542 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; 0.000000 3.082651 0.000000 4.458926 4.459276 0.000000 5.341593 5.341675 2.992063 0.000000 3.230681 3.230063 5.238796 4.375382 0.000000 2.787133 2.787117 2.808450 2.800727 2.431322 0.000000 1.870454 1.870441 3.142731 4.193994 2.948599 1.504355 0.000000 3.818377 3.818532 1.804825 1.799542 3.642347 1.367392 2.492133 0.000000 3.331616 3.331295 4.200234 3.129624 1.252152 1.505373 2.600280 2.490548 0.000000 2.402617 2.402628 2.580705 4.434135 4.027460 2.183108 1.094402 2.634616 3.541211 0.000000 4.325431 4.325240 4.469118 2.585824 2.067037 2.215792 3.569522 2.664297 1.112705 4.392971 0.000000 C4H2Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 205.8542 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(5,6)(7,8)/CRV:1.3,2.3,4.3,9.1/rA:11ClClClClO1C3CC3C3HH/rB:;;;;;s1s2s6;s3s4s6;s5s6;s7;s9;/rC:;;;;;;;;;;; 1.0696545 0.5393655 0.4691783 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= 2775 NPrTT= 12752 LenC2= 2411 LenP2D= 7593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2068.21865176666 -2066.48276661141 1.735885155250 -2066.48792953508 -0.005162923674 -2068.30876504371 -1.820835508633 -2068.39326072820 -0.084495684483 -2068.40381638735 -0.010555659154 -2068.40716661123 -0.003350223885 -2068.40853854723 -0.001371935996 -2068.40863620736 -0.000097660126 -2068.40866353173 -0.000027324377 -2068.40866612870 -0.000002596970 -2068.40883126085 -0.000165132146 -2068.40883141246 -0.000000151615 -2068.40883114135 0.000000271119 -2068.40883146741 -0.000000326059 -2068.40883148797 -0.000000020564 -2068.40883148937 -0.000000001401 -2068.40883148955 -0.000000000177 -2068.40883148955 -0.000000000007 -2068.40883148955 0.000000000004 -2068.40883149 20 2.062243209796e+03 -6.433375305671e+03 1.538856567316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104293. IVT= 68164 IEndB= 68164 NGot= 2818572288 MDV= 2786492124 LenX= 2786492124 LenY= 2786475807 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33039801. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.06D-14 2.78D-09 XBig12= 3.21D+02 1.19D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.06D-14 2.78D-09 XBig12= 1.30D+02 2.17D+00. 33 vectors produced by pass 2 Test12= 1.06D-14 2.78D-09 XBig12= 6.33D-01 2.04D-01. 33 vectors produced by pass 3 Test12= 1.06D-14 2.78D-09 XBig12= 2.43D-03 9.93D-03. 33 vectors produced by pass 4 Test12= 1.06D-14 2.78D-09 XBig12= 1.92D-06 2.91D-04. 12 vectors produced by pass 5 Test12= 1.06D-14 2.78D-09 XBig12= 4.32D-10 3.62D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 2.78D-09 XBig12= 8.01D-14 5.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 180 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.285 -8.588 85.321 -0.001 0.001 61.325 249.384 -46.677 167.612 -0.007 0.001 112.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT189S 2017-08-31T20:13:08.000+02:00 -100.77112 -100.77055 -100.71944 -100.71944 -18.79579 -10.07100 -10.04509 -10.02123 -9.99101 -9.24981 -9.24919 -9.19799 -9.19798 -7.07617 -7.07542 -7.06167 -7.06120 -7.06106 -7.06048 -7.02452 -7.02452 -7.01011 -7.01010 -7.00923 -7.00923 -0.98882 -0.89027 -0.83787 -0.81345 -0.75950 -0.75481 -0.63007 -0.60883 -0.52454 -0.50190 -0.46757 -0.43448 -0.42318 -0.41510 -0.39532 -0.39075 -0.37252 -0.34789 -0.33080 -0.31811 -0.29610 -0.28933 -0.27989 -0.27918 -0.26797 -0.23331 -0.14388 -0.10215 -0.07835 -0.07505 -0.03712 0.01984 0.07504 0.12219 0.14012 0.16880 0.20174 0.21912 0.26290 0.27287 0.28764 0.30412 0.32730 0.33250 0.38071 0.40083 0.40265 0.41949 0.44075 0.46996 0.51145 0.55375 0.57599 0.59274 0.60479 0.64285 0.64578 0.65818 0.66389 0.66970 0.70183 0.71458 0.72933 0.74348 0.77860 0.78633 0.81795 0.88059 0.90233 0.93403 1.01118 1.03184 1.07353 1.17446 1.20300 1.67177 5.80865 5.82157 5.82910 5.83405 5.84991 5.86376 5.86773 5.88089 5.88686 5.89031 5.90450 5.90529 8.57648 8.66438 8.68362 8.82410 22.23038 22.46506 22.52174 22.62510 41.49981 217.44636 217.53708 217.57423 217.73593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl O C C C C H H 0.051988 0.052016 0.076993 0.088721 -0.144037 0.782867 -0.739798 -0.571872 -0.136357 0.344865 0.194613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl O C C C C 0.051988 0.052016 0.076993 0.088721 -0.144037 0.782867 -0.394932 -0.571872 0.058256 0.00000 1.42849377e+00 -5.35675459e-01 -2.03086437e-04 1.15284540e+02 -8.58812088e+00 8.53207106e+01 -1.09798928e-03 6.32717745e-04 6.13249093e+01 -10.6602 -9.7514 -6.2056 0.0013 0.0021 0.0034 45.1602 59.8265 127.8758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0470 59.8036 127.8702 144.6772 165.2513 175.4992 211.1097 276.3284 324.6743 369.6997 373.5071 418.5068 544.8654 634.4095 696.9923 765.3821 819.5577 889.5944 967.1052 1210.9846 1219.4970 1270.0855 1401.1752 1565.8915 1614.2833 2958.0004 3156.4477 16.7741 26.3471 9.0780 19.7223 17.7631 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0.260014 0.598704 6 0.175052e+01 0.243167 0.559912 7 0.156506e+01 0.194531 0.447925 8 0.135789e+01 0.132863 0.305929 9 0.126377e+01 0.101669 0.234100 10 0.120186e+01 0.079854 0.183870 11 0.119746e+01 0.078261 0.180202 12 0.115302e+01 0.061836 0.142384 13 0.107773e+01 0.032511 0.074859 0.100000e+01 0.000000 0.000000 0.116117e+09 8.064895 18.570108 0.166816e+07 6.222237 14.327229 000155418 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6309 -1.3616 -0.0005 3.8778 -84.3254 -78.9846 -79.8893 5.6792 0.0014 0.0013 -3.2589 2.0818 1.1772 5.6792 0.0014 0.0013 13.7214 -15.3422 0.0019 17.9767 -2.3694 -0.0011 -2.0577 2.2771 -0.0044 0.0039 -1741.1530 -762.4264 -421.0626 16.5672 0.0081 26.8062 0.0075 -0.0037 -0.0080 -423.5264 -354.3673 -201.0261 -0.0043 0.0068 -4.3560 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2068.4088315 4.99E-9 1.515E-4 0.0510452 0.0612094 C01 [X(C4H2Cl4O1)] 1.4844485 0.3520729 0.0000249 -0.3427118 0.0972761 -0.2614667 0.1018514 -0.1041051 0.0124759 -0.2206195 0.0579321 -0.576454 -0.3427735 0.0973101 0.2615145 0.1018562 -0.1040529 -0.012507 0.2205972 -0.057935 -0.5762771 -0.279498 -0.235657 0.0000406 -0.3424467 -0.7826027 0.0001363 0.0000489 0.0001312 0.0434836 -0.510817 0.3044619 -0.0000671 0.4389488 -0.4286347 0.0000982 -0.0000989 0.000095 0.075674 -0.7735616 -0.377999 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