Gaussian 09 GINC-KIMIK2033 CBGUSER 000243599 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.85359999999997 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11934.inp" -scrdir="/scratch/" chk=000243599.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000243599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 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 R14 1 2 3 4 5 5 6 6 7 7 8 9 9 10 7 8 9 10 7 9 8 10 8 11 12 10 13 14 1.763 1.7823 1.7721 1.7732 1.4389 1.443 1.4165 1.4492 1.5386 1.1148 1.116 1.5412 1.1137 1.1156 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 7 8 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 5 5 10 4 4 4 6 6 9 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 5 8 11 8 11 11 6 7 12 7 12 12 5 10 13 10 13 13 6 9 14 9 14 14 113.9183 115.3374 104.4293 110.8081 110.1402 108.9979 109.6672 112.48 110.355 109.5442 109.9037 108.7639 103.3005 114.7911 102.7942 109.8294 110.0426 110.2082 109.3815 113.9997 102.4731 109.9326 110.4192 110.0902 108.9968 114.2767 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|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 D23 D24 D25 D26 D27 D28 D29 D30 9 9 9 7 7 7 10 10 10 8 8 8 1 1 1 5 5 5 11 11 11 3 3 3 5 5 5 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 1 8 11 3 10 13 2 7 12 4 9 14 2 6 12 2 6 12 2 6 12 4 6 14 4 6 14 4 6 14 -177.1725 -58.7137 64.8243 172.178 55.1605 -70.9213 62.7034 -57.4875 -179.8561 170.9348 54.0189 -72.0611 50.886 171.5777 -73.3003 -63.4928 57.199 172.3209 174.6582 -64.6501 50.4718 85.6491 -162.1864 -39.1486 -161.7951 -49.6306 73.4072 -38.3614 73.803 -163.1591 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|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 80 100 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 14 14 14 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= 3570 NPrTT= 16508 LenC2= 3163 LenP2D= 10107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.26D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00989 0.01790 0.04799 0.05006 0.05494 0.05808 0.06041 0.06171 0.06662 0.07999 0.10479 0.11338 0.11888 0.12649 0.12989 0.15276 0.16085 0.19476 0.20295 0.21452 0.23131 0.23857 0.24784 0.27976 0.28444 0.29007 0.30655 0.32019 0.32070 0.32184 0.32326 0.35208 0.37129 0.39642 0.43835 RFO step: Lambda=-2.69345790D-06. 1 2 3 0.00124362 0.00000106 0.00000000 0.00001984 0.00001982 0.00001982 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48255 3.58095 3.49134 3.49018 2.76224 2.78034 2.72925 2.79602 2.91159 2.09351 2.07485 2.90347 2.08938 2.08105 1.92520 1.98496 1.87781 1.97796 1.85548 1.92988 1.93209 1.88963 1.93862 1.95277 1.84549 1.88855 1.85886 1.97787 1.84934 1.94645 1.87805 1.89154 1.94883 1.94775 1.83538 1.94643 1.89337 1.89649 1.92670 1.96148 3.05115 -1.06355 1.03057 -3.12257 1.06956 -1.08272 1.16187 -0.98803 -3.11997 3.10675 1.02078 -1.13762 0.95890 3.10020 -1.12573 -1.15106 0.99024 3.04749 3.01271 -1.12917 0.92808 1.22230 -3.04571 -0.90823 -3.03173 -1.01656 1.12092 -0.87879 1.13638 -3.00932 -0.00024 0.00001 -0.00059 -0.00043 0.00013 0.00033 -0.00027 0.00030 0.00027 -0.00002 -0.00003 0.00013 -0.00001 -0.00003 0.00003 0.00011 -0.00003 0.00014 0.00002 -0.00005 0.00004 -0.00010 0.00010 -0.00007 0.00004 0.00004 0.00002 -0.00013 0.00008 -0.00004 0.00006 -0.00001 -0.00001 -0.00007 0.00013 -0.00006 0.00004 -0.00005 -0.00001 -0.00003 -0.00005 0.00007 -0.00007 -0.00003 -0.00002 0.00008 -0.00004 -0.00004 0.00007 -0.00002 0.00001 0.00010 -0.00009 0.00001 -0.00001 -0.00011 0.00000 -0.00002 -0.00006 0.00005 0.00003 -0.00004 0.00005 -0.00002 0.00003 0.00012 0.00005 -0.00003 0.00006 -0.00001 -0.00103 -0.00081 -0.00190 -0.00180 0.00025 0.00079 -0.00068 0.00068 0.00051 -0.00018 -0.00002 0.00023 0.00006 0.00002 0.00153 0.00164 0.00030 0.00037 0.00012 -0.00089 0.00010 0.00004 -0.00006 -0.00052 0.00058 0.00018 -0.00049 0.00030 0.00004 0.00080 0.00072 -0.00020 -0.00077 -0.00055 -0.00001 0.00062 0.00040 0.00015 -0.00077 -0.00038 -0.00001 0.00009 -0.00038 0.00014 -0.00072 0.00063 0.00008 0.00065 0.00046 -0.00093 -0.00173 -0.00085 -0.00052 -0.00081 -0.00110 -0.00052 -0.00081 -0.00110 -0.00013 -0.00042 -0.00071 0.00208 0.00249 0.00137 0.00245 0.00286 0.00174 0.00097 0.00138 0.00026 -0.00042 0.00084 -0.00153 -0.00091 0.00000 0.00056 -0.00070 0.00052 0.00055 0.00013 0.00001 0.00012 -0.00004 -0.00002 -0.00058 -0.00038 -0.00046 0.00057 0.00050 0.00007 -0.00011 -0.00054 0.00121 -0.00003 -0.00049 0.00035 0.00017 -0.00116 0.00040 -0.00032 0.00040 -0.00044 0.00027 -0.00027 0.00072 -0.00016 0.00057 -0.00079 0.00004 -0.00031 -0.00015 0.00029 -0.00042 0.00101 0.00140 0.00187 0.00084 -0.00013 0.00096 0.00126 0.00145 0.00235 -0.00242 -0.00068 -0.00094 -0.00226 -0.00053 -0.00078 -0.00182 -0.00008 -0.00034 -0.00251 -0.00220 -0.00291 -0.00247 -0.00216 -0.00287 -0.00262 -0.00231 -0.00302 -0.00145 0.00003 -0.00343 -0.00271 0.00025 0.00137 -0.00140 0.00120 0.00105 -0.00005 -0.00001 0.00036 0.00002 -0.00001 0.00102 0.00128 -0.00016 0.00092 0.00061 -0.00079 -0.00002 -0.00050 0.00114 -0.00056 0.00009 0.00054 -0.00031 -0.00087 0.00040 0.00045 0.00114 -0.00055 -0.00054 -0.00083 0.00068 0.00044 0.00098 -0.00057 -0.00075 -0.00070 -0.00018 0.00035 -0.00081 0.00117 0.00071 0.00250 0.00091 0.00050 0.00142 0.00033 -0.00026 0.00149 -0.00294 -0.00149 -0.00204 -0.00279 -0.00134 -0.00189 -0.00195 -0.00050 -0.00105 -0.00045 0.00028 -0.00154 -0.00004 0.00069 -0.00113 -0.00164 -0.00092 -0.00274 3.48109 3.58097 3.48791 3.48747 2.76249 2.78171 2.72785 2.79722 2.91263 2.09346 2.07483 2.90383 2.08940 2.08105 1.92621 1.98624 1.87765 1.97888 1.85610 1.92909 1.93207 1.88913 1.93976 1.95221 1.84557 1.88910 1.85855 1.97700 1.84974 1.94690 1.87919 1.89099 1.94830 1.94691 1.83606 1.94687 1.89436 1.89592 1.92595 1.96078 3.05097 -1.06320 1.02977 -3.12140 1.07027 -1.08023 1.16278 -0.98752 -3.11856 3.10708 1.02052 -1.13613 0.95597 3.09872 -1.12777 -1.15384 0.98891 3.04560 3.01076 -1.12967 0.92702 1.22185 -3.04544 -0.90977 -3.03177 -1.01588 1.11979 -0.88043 1.13546 -3.01206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000131 0.004734 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.367732e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 7 7 8 9 9 10 7 8 9 10 7 9 8 10 8 11 12 10 13 14 1.8429 1.895 1.8475 1.8469 1.4617 1.4713 1.4443 1.4796 1.5407 1.1078 1.098 1.5364 1.1057 1.1012 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 A19 A20 A21 A22 A23 A24 A25 A26 7 8 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 5 5 10 4 4 4 6 6 9 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 5 8 11 8 11 11 6 7 12 7 12 12 5 10 13 10 13 13 6 9 14 9 14 14 110.3056 113.7297 107.5906 113.3286 106.3113 110.574 110.7007 108.2677 111.0748 111.8855 105.7386 108.2061 106.505 113.3236 105.9594 111.5234 107.6043 108.3775 111.6599 111.5976 105.1596 111.5224 108.4823 108.6611 110.3919 112.3845 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D24 D25 D26 D27 D28 D29 9 9 9 7 7 7 10 10 10 8 8 8 1 1 1 5 5 5 11 11 11 3 3 3 5 5 5 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 1 8 11 3 10 13 2 7 12 4 9 14 2 6 12 2 6 12 2 6 12 4 6 14 4 6 14 4 6 174.8181 -60.9368 59.0474 -178.9099 61.2815 -62.0355 66.5701 -56.6099 -178.7613 178.0035 58.4863 -65.1811 54.9411 177.6286 -64.4997 -65.9506 56.7368 174.6085 172.6157 -64.6968 53.1749 70.0327 -174.5065 -52.0378 -173.7055 -58.2447 64.2239 -50.351 65.1098 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.85359999999997 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.109406 0.000000 4.978677 4.613453 0.000000 6.051465 4.708905 3.561042 0.000000 2.538318 3.067439 2.520872 3.986536 0.000000 3.969247 2.634239 3.990197 2.520766 2.781609 0.000000 1.763043 2.716352 3.882056 4.349316 1.438905 2.403259 0.000000 2.720809 1.782300 4.372753 3.867726 2.424679 1.416460 1.538585 0.000000 3.901493 3.667088 1.772056 2.717129 1.442955 2.451535 2.415813 2.870150 0.000000 4.439536 3.091580 2.714497 1.773153 2.448252 1.449204 2.862775 2.421463 1.541230 0.000000 2.388425 3.726470 4.323645 4.444667 2.095939 2.745093 1.114799 2.218486 2.723891 3.300887 0.000000 3.116848 2.403395 5.450278 4.487118 3.425627 1.994772 2.247804 1.115988 3.862521 3.316580 2.584095 0.000000 4.325110 4.558584 2.394403 2.812001 2.094987 2.885312 2.769631 3.414086 1.113675 2.238730 2.611240 4.226664 0.000000 4.728721 2.755976 2.819398 2.401872 2.884987 2.096988 3.420270 2.787300 2.243627 1.115620 4.106495 3.722187 3.172773 0.000000 1.0419336 0.5236567 0.4251960 -18.82486 -10.04680 -10.04670 -10.04542 -10.04524 -9.20708 -9.20546 -9.20525 -9.20028 -7.03316 -7.03161 -7.03138 -7.02588 -7.01864 -7.01834 -7.01709 -7.01681 -7.01648 -7.01645 -7.01221 -7.01159 -1.05319 -1.01065 -0.86909 -0.82257 -0.81512 -0.79195 -0.70021 -0.65672 -0.63563 -0.56336 -0.52734 -0.51277 -0.49889 -0.46988 -0.45797 -0.43521 -0.40489 -0.40269 -0.36483 -0.33122 -0.31565 -0.31188 -0.29754 -0.29161 -0.29088 -0.28854 -0.28713 -0.27957 -0.27335 -0.25651 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-0.59486 -0.38278 0.77464 0.62769 0.42105 -2.29922 -0.68283 1.54523 0.26178 -0.02438 1.38656 -3.40740 0.71464 -0.47650 0.24675 0.02073 -0.17305 -0.11272 0.00479 -0.06118 0.13556 -0.03572 0.09211 0.00372 0.06077 -0.01059 -0.02071 -0.06890 -0.00696 0.18530 -0.36626 -0.05226 -0.20404 0.07887 -0.07814 -0.00294 0.00916 -0.01303 -0.00181 0.03393 -0.07892 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97440 1.01088 1.09395 0.91121 1.78594 1.80044 1.80178 0.22831 0.22729 0.22702 0.71390 0.89678 0.91573 0.56574 0.89546 0.89557 0.74384 1.22402 0.97413 1.01151 1.08892 0.91063 1.80184 1.80326 1.78333 0.22721 0.22692 0.22872 0.91348 0.93421 0.67858 0.92615 0.93771 0.51039 0.74384 1.22401 0.97437 1.01095 1.09432 0.91118 1.79884 1.79563 1.79361 0.22718 0.22765 0.22775 0.87857 0.83570 0.81111 0.84257 0.79350 0.73240 0.74384 1.22401 0.97432 1.01105 1.09285 0.91254 1.78817 1.80058 1.79939 0.22808 0.22725 0.22731 0.74245 0.89867 0.88421 0.61185 0.90273 0.86008 1.13243 0.85922 0.95444 0.87783 0.94728 1.19969 1.27185 0.11283 0.39511 0.39351 1.13240 0.85927 0.95234 0.87297 0.95746 1.20758 1.26274 0.09836 0.39644 0.40439 1.17446 0.81399 0.74581 0.67833 0.76366 0.84174 0.93965 0.02680 0.08179 0.25127 1.17451 0.81394 0.74930 0.65744 0.77851 0.94034 0.81885 0.14489 0.16636 0.10192 1.17450 0.81397 0.74810 0.68255 0.74017 0.85883 0.93640 0.08583 0.06585 0.18388 1.17449 0.81396 0.74542 0.69007 0.74168 0.84026 0.95027 0.02930 0.06587 0.25039 0.50487 0.19536 0.50198 0.18789 0.50313 0.19986 0.49723 0.17648 -0.1899 0.6831 -2.1635 2.2767 -88.9782 -91.2085 -82.2991 -3.6812 3.3600 2.2978 -1.4829 -3.7132 5.1961 -3.6812 3.3600 2.2978 -3.1662 16.1551 -30.1847 -3.1677 7.7740 -12.5759 0.5444 1.8854 -11.6003 6.3225 -1921.4816 -887.2890 -373.6996 -19.4286 14.0483 -37.2728 14.0507 27.8558 26.1419 -458.9541 -375.8524 -205.1959 -5.4532 15.9003 -12.8648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.85359999999997 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.376230 0.000000 5.297143 5.096009 0.000000 6.308717 4.863031 3.500281 0.000000 2.676009 3.259638 2.659495 4.103858 0.000000 4.097960 2.764952 4.115725 2.651332 2.823785 0.000000 1.842884 2.853307 4.010849 4.506839 1.461716 2.418731 0.000000 2.831776 1.894954 4.575880 4.013447 2.468479 1.444256 1.540746 0.000000 4.026825 3.888370 1.847539 2.802483 1.471294 2.450439 2.407065 2.893070 0.000000 4.568739 3.234317 2.803028 1.846924 2.439423 1.479592 2.854915 2.448458 1.536449 0.000000 2.402151 3.820773 4.349676 4.603041 2.123384 2.688361 1.107840 2.161316 2.663653 3.255470 0.000000 3.119208 2.434149 5.616706 4.689816 3.439821 2.047537 2.217875 1.097961 3.863061 3.365127 2.499358 0.000000 4.361441 4.690464 2.423112 2.936729 2.141965 2.765861 2.703728 3.326860 1.105650 2.198574 2.483689 4.101931 0.000000 4.782488 2.828435 2.962065 2.431753 2.757677 2.130124 3.317969 2.764686 2.205022 1.101246 3.986246 3.737725 3.122794 0.000000 0.9821462 0.4825350 0.3829081 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 16508 LenC2= 3135 LenP2D= 9919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 132 132 134 134 134 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2144.65985396872 -2144.64522366150 0.014630307221 -2144.71060061917 -0.065376957667 -2144.74245456521 -0.031853946044 -2144.74557309341 -0.003118528200 -2144.74617100117 -0.000597907761 -2144.74618902357 -0.000018022397 -2144.74634136556 -0.000152341994 -2144.74634116942 0.000000196143 -2144.74634170849 -0.000000539070 -2144.74634185069 -0.000000142198 -2144.74634185495 -0.000000004265 -2144.74634185519 -0.000000000236 -2144.74634185522 -0.000000000026 -2144.74634185522 0.000000000000 -2144.74634186 15 2.139102736944e+03 -7.043398230944e+03 1.781182394631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47305995e-02 2.68756476e-01 -8.51181430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 8 8 6 6 6 6 1 1 1 1 -0.036862896 -0.014846019 -0.001081035 -0.012923111 0.010839792 0.042198938 0.024302854 -0.020495034 0.017978140 0.034276762 0.008868160 -0.007276553 -0.004958104 -0.008939158 0.006922974 0.004330445 0.011640765 -0.014119660 0.012850923 0.007446022 -0.013244854 -0.004830113 0.007495820 -0.036542104 -0.006835971 0.008249269 -0.011688098 -0.010857226 -0.004594634 0.009357728 -0.002638193 0.006091244 0.004114962 -0.000596002 -0.010940613 0.006406418 0.003271219 0.006705598 0.004535909 0.001469414 -0.007521212 -0.007562766 0.042198938 0.015035821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2144.76693010929 -2144.76700015796 -0.000070048672 -2144.76699708964 0.000003068315 -2144.76700268955 -0.000005599903 -2144.76700271957 -0.000000030019 -2144.76700274991 -0.000000030346 -2144.76700275045 -0.000000000537 -2144.76700275062 -0.000000000168 -2144.76700275068 -0.000000000064 -2144.76700275 9 2.138339949877e+03 -6.974698111645e+03 1.747258658189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729775 -100.729658 -100.728289 -100.716953 -18.848673 -18.837365 -10.057899 -10.055780 -10.055650 -10.053511 -9.208520 -9.208423 -9.207026 -9.195615 -7.035090 -7.034905 -7.033548 -7.021563 -7.020405 -7.020137 -7.019887 -7.019706 -7.018748 -7.018452 -7.007877 -7.007284 -1.043531 -1.002672 -0.847514 -0.806694 -0.795395 -0.776995 -0.708231 -0.669056 -0.633080 -0.572266 -0.519457 -0.507108 -0.501499 -0.464880 -0.454731 -0.430253 -0.398046 -0.395581 -0.369536 -0.334508 -0.316655 -0.310598 -0.297225 -0.295053 -0.293951 -0.289842 -0.286453 -0.280398 -0.278558 -0.265471 -0.081525 -0.067896 -0.060828 -0.039474 -0.002828 0.048169 0.058990 0.077991 0.094362 0.108682 0.114361 0.140792 0.148360 0.164572 0.237205 0.264481 0.278138 0.287592 0.300225 0.304891 0.314092 0.334885 0.339037 0.354242 0.373682 0.416076 0.488849 0.561894 0.572780 0.604894 0.609991 0.614836 0.653453 0.663870 0.670712 0.674548 0.696267 0.716688 0.734421 0.762985 0.784238 0.787706 0.810202 0.856187 0.868045 0.922445 0.935673 0.941500 0.954479 0.998559 1.060974 1.077071 1.084846 1.146239 1.187333 1.340962 1.585574 1.683718 5.836133 5.839428 5.861917 5.863307 5.868678 5.875791 5.878401 5.885338 5.895414 5.905731 5.911599 5.933601 8.597557 8.626849 8.691671 8.781382 22.309436 22.432993 22.485742 22.547722 41.435863 41.473060 217.471692 217.499446 217.570387 217.685034 137.016938 137.016960 137.016949 137.017026 29.116427 29.116464 15.959061 15.959140 15.959322 15.958975 21.398282 21.398230 21.398283 21.398319 20.478393 20.478485 20.478473 20.479414 20.497831 20.498024 20.498224 20.498643 20.498045 20.498329 20.497267 20.498109 2.300928 2.637759 2.138918 2.739719 2.811267 3.028071 2.644840 2.242024 2.281787 1.544091 1.733424 1.408477 1.589815 1.622525 1.979449 1.946259 1.960575 2.165321 2.397416 2.321928 2.323509 2.270435 2.424544 2.439755 2.391990 2.383948 2.515393 2.399998 2.535695 2.360504 2.815784 2.684004 2.809708 2.838016 2.805200 1.892079 2.120560 1.899441 1.508935 2.126144 2.006204 1.899692 1.853021 2.005917 1.360221 1.760591 1.720102 2.272704 1.802830 1.731487 1.893499 2.149545 1.915980 1.979160 1.909317 1.881188 2.826252 3.136635 3.188066 3.144664 3.139628 3.137438 3.061115 3.268169 3.150893 3.195319 3.111230 3.184193 3.106495 2.904942 3.154458 3.002283 3.029315 3.149643 3.005037 2.902240 3.141003 3.050618 3.260662 3.220762 3.215811 3.052235 3.431489 3.052808 3.207234 3.174166 5.194367 5.374096 16.527877 16.524096 16.527519 16.520373 16.547391 16.523141 16.572105 16.535037 16.529401 16.532723 16.540290 16.550558 34.757256 34.759554 34.782893 34.863664 57.404644 57.410890 57.373737 57.387417 105.848724 105.845183 561.684133 561.715507 561.790243 561.922266 2.138339949877D+03 PT385.100S 2018-01-20T16:23:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C H H H H 0.087741 0.075168 0.076811 0.070612 -0.144189 -0.143949 -0.317519 -0.346066 -0.290079 -0.301724 0.299772 0.310127 0.297010 0.326287 0.00000 -18.83737 -10.05790 -10.05578 -10.05565 -10.05351 -9.20852 -9.20842 -9.20703 -9.19562 -7.03509 -7.03490 -7.03355 -7.02156 -7.02040 -7.02014 -7.01989 -7.01971 -7.01875 -7.01845 -7.00788 -7.00728 -1.04353 -1.00267 -0.84751 -0.80669 -0.79539 -0.77699 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H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97474 1.01087 1.09652 0.91565 1.78373 1.80030 1.80283 0.22886 0.22747 0.22718 0.68074 0.89269 0.92612 0.57397 0.90938 0.93351 0.74385 1.22400 0.97446 1.01170 1.08984 0.91884 1.80119 1.80211 1.78360 0.22763 0.22745 0.22923 0.90102 0.91437 0.67504 0.94185 0.95282 0.57693 0.74386 1.22399 0.97469 1.01097 1.09631 0.91506 1.79557 1.79441 1.79690 0.22774 0.22803 0.22772 0.83333 0.81668 0.84987 0.80341 0.79536 0.82006 0.74386 1.22399 0.97461 1.01113 1.09517 0.91553 1.78507 1.80054 1.80133 0.22870 0.22747 0.22733 0.69833 0.89544 0.90655 0.59648 0.91523 0.91069 1.13250 0.85918 0.95897 0.89865 0.92951 1.20931 1.24828 0.12478 0.39929 0.38451 1.13248 0.85921 0.95790 0.89141 0.94681 1.21071 1.23472 0.12008 0.40538 0.39598 1.17455 0.81396 0.74319 0.70010 0.74257 0.83106 0.92755 0.04869 0.07872 0.20611 1.17464 0.81392 0.75193 0.67188 0.76444 0.92122 0.79184 0.12560 0.12043 0.13933 1.17458 0.81394 0.74635 0.69667 0.71881 0.83635 0.93747 0.07864 0.06041 0.19854 1.17458 0.81395 0.74576 0.69651 0.72010 0.82543 0.94515 0.04371 0.05858 0.23252 0.50660 0.20207 0.50719 0.18292 0.50554 0.20197 0.50180 0.17275 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C H H H H 0.047600 0.004070 0.046060 0.042538 -0.144974 -0.154691 -0.266507 -0.275225 -0.261769 -0.256269 0.291335 0.309894 0.292492 0.325446 0.00000 -9.75990479e-02 2.10990001e-01 -9.74446655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2481 0.5363 -2.4768 2.5463 -89.7243 -91.9378 -82.7541 -3.1621 3.8790 1.8836 -1.5856 -3.7991 5.3846 -3.1621 3.8790 1.8836 -9.0519 11.6072 -30.5082 -4.7890 5.9774 -13.4666 -1.6039 1.3290 -12.0925 5.9690 -2110.9565 -973.2633 -351.0597 10.0582 11.8161 -10.2530 -17.1829 18.8147 -1.6603 -505.1098 -408.0413 -215.7466 -17.7334 15.5168 -6.2697 0 -2144.7670028 9.885E-9 3.02E-4 -1.178823,-2.8245242,4.0033472,-2.3509566,2.8839465,1.4004365 C01 [X(C4H4Cl4O2)] -0.097599 0.21099 -0.9744467 @ 0.000224677 0.000076865 -0.000046919 -0.000072713 -0.000012933 -0.000003445 -0.000365642 0.000354372 -0.000305366 -0.000338421 -0.000243705 0.000152985 -0.000242517 -0.000026435 0.000038594 -0.000567291 -0.000047044 -0.000073724 -0.000636690 -0.000296359 -0.000082312 0.000587545 0.000521725 0.000113156 0.000646254 -0.000647150 0.000330324 0.000790574 0.000289779 -0.000060892 0.000027083 0.000115185 0.000010775 0.000028245 -0.000068003 -0.000050316 -0.000037602 0.000071508 -0.000006331 -0.000043504 -0.000087805 -0.000016529 221.85359999999997 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243599 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.85359999999997 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29366.inp" -scrdir="/scratch/" chk=000243599-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 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| 0.000780 0.000294 0.011078 0.003661 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.085983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.3325020018 140 304 140 56 56 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.85359999999997 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.376230 0.000000 5.297143 5.096009 0.000000 6.308717 4.863031 3.500281 0.000000 2.676008 3.259638 2.659496 4.103857 0.000000 4.097960 2.764952 4.115725 2.651332 2.823785 0.000000 1.842884 2.853307 4.010849 4.506838 1.461715 2.418731 0.000000 2.831776 1.894955 4.575880 4.013446 2.468479 1.444256 1.540747 0.000000 4.026824 3.888371 1.847539 2.802483 1.471294 2.450439 2.407065 2.893070 0.000000 4.568738 3.234317 2.803028 1.846924 2.439423 1.479592 2.854915 2.448457 1.536449 0.000000 2.402151 3.820774 4.349677 4.603041 2.123384 2.688361 1.107839 2.161317 2.663653 3.255470 0.000000 3.119208 2.434149 5.616706 4.689816 3.439821 2.047536 2.217876 1.097961 3.863061 3.365127 2.499358 0.000000 4.361441 4.690464 2.423112 2.936729 2.141965 2.765861 2.703728 3.326860 1.105650 2.198574 2.483690 4.101931 0.000000 4.782487 2.828435 2.962065 2.431753 2.757677 2.130124 3.317970 2.764686 2.205023 1.101246 3.986246 3.737726 3.122794 0.000000 C4H4Cl4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.85359999999997 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:14ClClClClOOCCCCHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.9821462 0.4825350 0.3829081 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= 3570 NPrTT= 16508 LenC2= 3135 LenP2D= 9919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2144.68592233808 -2144.66103694566 0.024885392415 -2144.72004517380 -0.059008228144 -2144.76231327372 -0.042268099911 -2144.76570095751 -0.003387683790 -2144.76691856344 -0.001217605931 -2144.76693680367 -0.000018240236 -2144.76693838679 -0.000001583122 -2144.76700405431 -0.000065667517 -2144.76700432982 -0.000000275513 -2144.76700427327 0.000000056557 -2144.76700434811 -0.000000074846 -2144.76700434976 -0.000000001647 -2144.76700434990 -0.000000000140 -2144.76700434991 -0.000000000008 -2144.76700434994 -0.000000000033 -2144.76700435 16 2.138339958822e+03 -6.974698137217e+03 1.747258672043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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= 9870 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119421. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.05D-14 2.22D-09 XBig12= 1.49D+02 4.16D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.05D-14 2.22D-09 XBig12= 1.63D+01 6.69D-01. 42 vectors produced by pass 2 Test12= 1.05D-14 2.22D-09 XBig12= 2.12D-01 6.72D-02. 42 vectors produced by pass 3 Test12= 1.05D-14 2.22D-09 XBig12= 4.51D-04 3.04D-03. 42 vectors produced by pass 4 Test12= 1.05D-14 2.22D-09 XBig12= 2.54D-07 5.25D-05. 6 vectors produced by pass 5 Test12= 1.05D-14 2.22D-09 XBig12= 2.00D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 2.22D-09 XBig12= 5.64D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.741 0.093 71.427 2.139 2.910 67.568 196.529 3.362 110.660 10.951 13.557 124.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT370S 2018-01-20T16:25:15.000+01:00 -100.72978 -100.72966 -100.72829 -100.71695 -18.84867 -18.83737 -10.05790 -10.05578 -10.05565 -10.05351 -9.20852 -9.20842 -9.20703 -9.19561 -7.03509 -7.03490 -7.03355 -7.02156 -7.02041 -7.02014 -7.01988 -7.01971 -7.01875 -7.01845 -7.00787 -7.00728 -1.04353 -1.00267 -0.84751 -0.80669 -0.79540 -0.77700 -0.70823 -0.66906 -0.63308 -0.57227 -0.51946 -0.50711 -0.50150 -0.46488 -0.45473 -0.43025 -0.39805 -0.39558 -0.36954 -0.33451 -0.31665 -0.31060 -0.29723 -0.29505 -0.29395 -0.28984 -0.28645 -0.28040 -0.27856 -0.26547 -0.08152 -0.06790 -0.06083 -0.03947 -0.00283 0.04817 0.05899 0.07799 0.09436 0.10868 0.11436 0.14079 0.14836 0.16457 0.23721 0.26448 0.27815 0.28760 0.30023 0.30490 0.31410 0.33490 0.33905 0.35425 0.37370 0.41608 0.48885 0.56190 0.57279 0.60490 0.60999 0.61484 0.65346 0.66387 0.67071 0.67456 0.69628 0.71669 0.73442 0.76298 0.78423 0.78771 0.81020 0.85618 0.86804 0.92245 0.93567 0.94150 0.95448 0.99855 1.06098 1.07708 1.08485 1.14624 1.18735 1.34095 1.58558 1.68372 5.83613 5.83943 5.86191 5.86330 5.86868 5.87579 5.87840 5.88535 5.89542 5.90573 5.91160 5.93360 8.59756 8.62685 8.69167 8.78138 22.30944 22.43299 22.48574 22.54772 41.43586 41.47306 217.47169 217.49945 217.57039 217.68503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C H H H H 0.047571 0.004073 0.046033 0.042525 -0.144988 -0.154696 -0.266418 -0.275294 -0.261724 -0.256236 0.291330 0.309900 0.292483 0.325442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl O O C C C C 0.047571 0.004073 0.046033 0.042525 -0.144988 -0.154696 0.024912 0.034606 0.030759 0.069206 0.00000 7.42336257e-02 -1.81290687e-01 -9.82465091e-01 1.19740599e+02 9.26404097e-02 7.14269983e+01 2.13930270e+00 2.91029819e+00 6.75682281e+01 -12.6471 -0.0019 0.0010 0.0034 5.3238 7.8838 47.0904 90.0575 134.9999 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 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 47.0355 90.0464 134.9994 147.7295 166.5387 190.7188 269.6023 303.1463 337.7837 344.3465 426.5008 449.9833 488.1143 538.3029 711.8077 749.5559 808.6506 844.3439 861.9611 886.4836 930.5635 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