Gaussian 09 GINC-KIMIK2033 CBGUSER 000229470 EM64L-G09RevD.01 5-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 292.7596 0 1 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16782.inp" -scrdir="/scratch/" chk=000229470.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 000229470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 16 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 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 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 4 5 6 7 7 8 9 9 9 11 10 10 10 12 12 12 9 11 11 10 13 14 12 1.7628 1.7523 1.7523 1.7451 1.7473 1.7473 1.4606 1.3692 1.197 1.5257 1.1084 1.1084 1.5366 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 9 7 7 7 10 10 13 1 1 1 2 2 3 7 7 8 4 4 4 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 10 13 14 13 14 14 2 3 9 3 9 9 8 12 12 5 6 11 6 11 11 116.8846 101.9708 109.0691 109.0693 112.9919 112.9919 110.3306 108.7264 108.7264 109.0647 108.8006 110.7368 110.7375 125.0792 106.4341 128.4867 109.6504 109.653 109.0864 109.5844 109.427 109.4246 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 11 11 11 9 9 7 7 7 13 13 13 14 14 14 7 7 7 8 8 8 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 13 14 8 12 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 -179.9842 60.296 -60.2644 0.0004 -179.9963 -179.9981 60.3946 -60.3903 -63.0775 177.3152 56.5302 63.0812 -56.5261 -177.311 -179.9868 -60.0291 60.0539 0.0167 119.9744 -119.9426 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 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= 5050 NPrTT= 22830 LenC2= 4091 LenP2D= 12046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00427 0.00734 0.00891 0.02099 0.05373 0.05896 0.08587 0.09417 0.10624 0.11309 0.11547 0.13520 0.18215 0.22052 0.24683 0.25000 0.25000 0.25000 0.25000 0.25000 0.25218 0.25587 0.28759 0.29371 0.29593 0.30261 0.30492 0.30751 0.30938 0.32304 0.32772 0.32986 0.40838 0.51354 1.03399 RFO step: Lambda=-3.78929940D-05 EMin= 2.82078539D-03 1 2 3 0.00276078 0.00000952 0.00000000 0.00000647 0.00000312 0.00000312 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 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.53046 3.49939 3.49938 3.48466 3.51221 3.51224 2.79181 2.61788 2.34497 2.88953 2.08677 2.08677 2.93574 2.00098 1.87778 1.91580 1.91583 1.92193 1.92193 1.91037 1.90846 1.90846 1.85291 1.91769 1.93750 1.93751 2.18418 1.90870 2.19031 1.91206 1.91205 1.91294 1.92034 1.90324 1.90313 -3.14116 1.05069 -1.04980 -0.00021 -3.14119 -3.14154 1.06928 -1.06917 -1.05410 -3.12647 1.01827 1.05417 -1.01820 3.12654 3.14153 -1.04863 1.04858 0.00056 2.09358 -2.09239 0.00029 -0.00035 -0.00035 -0.00092 0.00039 0.00039 0.00118 -0.00045 0.00059 -0.00075 -0.00004 -0.00004 -0.00090 0.00069 -0.00011 0.00005 0.00005 0.00003 0.00003 -0.00006 -0.00024 -0.00024 0.00023 -0.00007 0.00016 0.00016 -0.00100 0.00073 0.00026 -0.00060 -0.00060 0.00120 -0.00054 0.00028 0.00028 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00007 0.00002 0.00008 -0.00005 -0.00002 0.00005 -0.00008 0.00002 0.00017 -0.00014 -0.00001 0.00015 -0.00017 0.00038 0.00011 0.00011 -0.00003 0.00034 0.00034 -0.00024 -0.00006 0.00008 -0.00032 0.00008 0.00008 -0.00085 0.00000 -0.00036 -0.00052 -0.00052 0.00058 0.00058 0.00023 0.00004 0.00004 0.00007 -0.00015 0.00000 0.00000 0.00005 0.00010 -0.00015 0.00012 0.00012 -0.00015 0.00005 -0.00007 -0.00007 0.00000 -0.00018 0.00019 -0.00002 0.00002 0.00000 -0.00010 0.00010 -0.00050 -0.00060 -0.00041 0.00051 0.00041 0.00060 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00229 -0.00047 -0.00047 -0.00260 0.00251 0.00251 0.00307 -0.00092 0.00092 -0.00309 -0.00002 -0.00003 -0.00454 0.00290 -0.00059 -0.00044 -0.00042 0.00095 0.00095 -0.00045 -0.00119 -0.00119 0.00049 0.00027 0.00077 0.00077 -0.00412 0.00342 0.00070 -0.00173 -0.00173 0.00518 -0.00308 0.00070 0.00073 0.00009 -0.00046 0.00064 0.00191 -0.00199 0.00004 0.00075 -0.00068 -0.00031 0.00041 -0.00102 0.00035 0.00107 -0.00036 0.00273 0.00417 0.00128 -0.00118 0.00026 -0.00263 0.00267 -0.00036 -0.00036 -0.00264 0.00285 0.00285 0.00282 -0.00097 0.00100 -0.00341 0.00006 0.00005 -0.00538 0.00289 -0.00095 -0.00096 -0.00093 0.00153 0.00152 -0.00024 -0.00114 -0.00114 0.00056 0.00012 0.00077 0.00077 -0.00407 0.00352 0.00054 -0.00162 -0.00162 0.00502 -0.00303 0.00063 0.00066 0.00009 -0.00064 0.00083 0.00189 -0.00197 0.00004 0.00066 -0.00058 -0.00082 -0.00020 -0.00143 0.00086 0.00148 0.00025 0.00272 0.00416 0.00125 -0.00116 0.00028 -0.00263 3.53313 3.49903 3.49902 3.48203 3.51506 3.51509 2.79464 2.61691 2.34598 2.88612 2.08683 2.08683 2.93035 2.00388 1.87683 1.91484 1.91490 1.92345 1.92346 1.91014 1.90732 1.90731 1.85347 1.91780 1.93827 1.93829 2.18011 1.91222 2.19085 1.91044 1.91043 1.91795 1.91731 1.90387 1.90379 -3.14107 1.05006 -1.04897 0.00167 3.14003 -3.14150 1.06993 -1.06974 -1.05492 -3.12667 1.01684 1.05503 -1.01672 3.12679 -3.13894 -1.04447 1.04984 -0.00060 2.09387 -2.09502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001199 0.000424 0.008028 0.002757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927085e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 9 9 9 11 10 10 10 12 12 12 9 11 11 10 13 14 12 1.8682 1.8518 1.8518 1.844 1.8586 1.8586 1.4774 1.3853 1.2409 1.5291 1.1043 1.1043 1.5535 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0012|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 9 7 7 7 10 10 13 1 1 1 2 2 3 7 7 8 4 4 4 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 10 13 14 13 14 14 2 3 9 3 9 9 8 12 12 5 6 11 6 11 11 114.648 107.589 109.7673 109.7688 110.1183 110.1185 109.4563 109.3469 109.3466 106.1637 109.8754 111.0105 111.0114 125.1442 109.3604 125.4954 109.5531 109.5526 109.6032 110.0272 109.0476 109.0415 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0012|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 11 11 11 9 9 7 7 7 13 13 13 14 14 14 7 7 7 8 8 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 9 9 9 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 10 13 14 8 12 1 2 3 1 2 3 1 2 3 4 5 6 4 5 -179.9751 60.2003 -60.1492 -0.0122 180.0232 -179.9969 61.265 -61.2587 -60.3955 -179.1335 58.3427 60.3996 -58.3385 179.1378 -180.0036 -60.0821 60.0792 0.0321 119.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.7596 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.856850 0.000000 2.856854 2.849676 0.000000 7.737386 6.420950 6.421329 0.000000 6.481350 4.325040 5.180739 2.854702 0.000000 6.481755 5.181761 4.325658 2.854763 2.855310 0.000000 3.919119 2.900261 2.900226 3.872899 2.924618 2.924857 0.000000 5.361015 4.904729 4.905096 2.939766 3.651161 3.650933 2.278501 0.000000 2.681785 2.700286 2.700301 5.086102 4.259449 4.259572 1.460564 2.736766 0.000000 1.762791 1.752343 1.752347 6.193434 4.805348 4.805905 2.320609 4.192464 1.525653 0.000000 5.077200 4.147576 4.147780 2.675872 2.683293 2.683270 1.369221 1.197037 2.411771 3.620193 0.000000 6.247663 4.780822 4.780863 1.745140 1.747284 1.747304 2.329439 2.466443 3.712445 4.603889 1.536579 0.000000 2.949680 3.703906 2.921311 5.269376 4.984645 4.432923 2.102272 2.729904 1.108382 2.208426 2.698796 4.078317 0.000000 2.949710 2.921255 3.703913 5.269047 4.433127 4.984710 2.102270 2.729483 1.108377 2.208422 2.698570 4.078245 1.819523 0.000000 0.8668307 0.2320335 0.2309077 -100.73645 -18.85248 -18.81641 -10.08919 -10.08733 -10.08295 -10.01721 -9.22266 -9.22235 -9.22233 -9.21921 -9.21779 -9.21777 -7.04885 -7.04884 -7.04883 -7.04571 -7.04419 -7.04418 -7.03403 -7.03389 -7.03369 -7.03368 -7.03319 -7.03318 -7.03045 -7.03010 -7.02905 -7.02905 -7.02881 -7.02881 -1.08768 -1.00989 -0.92771 -0.91956 -0.80288 -0.80091 -0.79888 -0.79729 -0.74237 -0.65199 -0.57368 -0.55807 -0.51815 -0.50378 -0.48187 -0.47719 -0.45866 -0.45204 -0.44181 -0.43723 -0.40138 -0.37124 -0.33469 -0.33265 -0.32830 -0.32722 -0.32269 -0.30912 -0.30702 -0.29872 -0.29452 -0.29288 -0.29217 -0.27833 -0.27671 -0.27255 -0.10258 -0.05984 -0.05951 -0.03975 -0.02099 -0.01900 0.01594 0.04412 0.07418 0.09832 0.11705 0.15651 0.18525 0.22459 0.22462 0.25177 0.28013 0.28539 0.29008 0.30250 0.32663 0.34713 0.37614 0.39376 0.39977 0.43758 0.50770 0.54136 0.54290 0.55327 0.56711 0.57532 0.58958 0.60090 0.60437 0.60591 0.64364 0.64754 0.67791 0.67950 0.68203 0.68571 0.70286 0.71652 0.72026 0.72599 0.73800 0.75731 0.79507 0.81215 0.84191 0.85931 0.90051 0.92343 0.92533 0.93910 1.01702 1.04422 1.07246 1.07667 1.15571 1.23027 1.59073 1.68825 5.82990 5.83338 5.83883 5.84055 5.84542 5.85059 5.85561 5.86131 5.86490 5.86572 5.86745 5.87665 5.88174 5.88257 5.88666 5.89323 5.89441 5.89988 8.53580 8.57925 8.70561 8.72638 8.75815 8.78120 22.33896 22.40706 22.49718 22.51648 41.45374 41.49434 217.40676 217.46026 217.60141 217.62114 217.66058 217.68836 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74148 -100.74101 -100.74100 -100.73790 -100.73646 -100.73645 -18.85248 -18.81641 -10.08919 -10.08733 -10.08295 -10.01721 -9.22266 -9.22235 -9.22233 -9.21921 -9.21779 -9.21777 -7.04885 -7.04884 -7.04883 -7.04571 -7.04419 -7.04418 -7.03403 -7.03389 -7.03369 -7.03368 -7.03319 -7.03318 -7.03045 -7.03010 -7.02905 -7.02905 -7.02881 -7.02881 -1.08768 -1.00989 -0.92771 -0.91956 -0.80288 -0.80091 -0.79888 -0.79729 -0.74237 -0.65199 -0.57368 -0.55807 -0.51815 -0.50378 -0.48187 -0.47719 -0.45866 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-1.47041 -0.34128 0.13534 0.10892 0.24183 -0.28478 0.19155 -0.62133 -0.65994 -2.54410 -0.88599 0.60985 0.36192 0.17500 -0.03611 -0.04016 -0.07894 0.03813 -0.05496 0.01445 0.02433 -0.00268 0.00135 0.05786 -0.06701 -0.03405 -0.00903 0.07078 0.03380 -0.16080 -0.02353 -0.02411 -0.07683 0.05475 -0.06230 -0.02010 0.10437 0.07801 0.01493 -0.13543 0.03567 0.08336 0.04790 -0.01312 -0.01523 0.01148 -0.01101 -0.00416 0.02111 0.01574 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97474 1.01059 1.09240 0.90010 1.78604 1.79857 1.80349 0.22856 0.22725 0.22672 0.71257 0.87476 0.93928 0.55605 0.80693 0.91280 0.74386 1.22399 0.97455 1.01103 1.09279 0.89765 1.80362 1.79592 1.78866 0.22657 0.22749 0.22822 0.94237 0.84134 0.74749 0.90833 0.76116 0.57478 0.74386 1.22399 0.97455 1.01103 1.09279 0.89765 1.80362 1.79592 1.78866 0.22657 0.22749 0.22822 0.94238 0.84133 0.74749 0.90835 0.76114 0.57478 0.74386 1.22398 0.97474 1.01057 1.09496 0.89508 1.78499 1.79970 1.80343 0.22865 0.22695 0.22660 0.69961 0.89171 0.93964 0.51624 0.81285 0.90756 0.74386 1.22398 0.97466 1.01088 1.09456 0.89902 1.80371 1.79582 1.78855 0.22659 0.22747 0.22818 0.94318 0.84027 0.74661 0.91019 0.75821 0.56480 0.74386 1.22398 0.97466 1.01088 1.09456 0.89902 1.80371 1.79584 1.78853 0.22659 0.22747 0.22818 0.94318 0.84052 0.74635 0.91021 0.75864 0.56439 1.13235 0.85929 0.95175 0.87425 0.97589 1.19676 1.27049 0.11858 0.36601 0.45181 1.13249 0.85914 0.98176 0.83154 1.31075 1.08686 1.00295 0.41260 0.18139 0.34543 1.17443 0.81414 0.75059 0.56646 0.71296 0.85960 1.01053 -0.03408 0.03906 0.23929 1.17445 0.81375 0.70396 0.97591 0.86977 0.86500 0.81928 0.21953 0.21495 0.19229 1.17449 0.81406 0.80405 0.09395 0.84290 0.88998 0.76094 -0.03310 0.00630 0.14821 1.17439 0.81370 0.69064 1.09657 0.87264 0.87533 0.83129 0.23600 0.22758 0.17589 0.50311 0.21674 0.50311 0.21674 -0.9676 0.6910 -0.0001 1.1890 -113.6895 -112.4522 -107.2482 -4.8259 0.0006 -0.0012 -2.5595 -1.3222 3.8817 -4.8259 0.0006 -0.0012 26.4205 64.5529 0.0322 -4.8330 30.5469 0.0131 6.6321 21.9259 0.0128 -0.0016 -4266.1008 -814.0979 -687.5406 38.1865 0.2889 17.7722 -0.0458 0.2690 -0.0200 -848.9897 -836.8491 -228.2290 -0.0041 0.0955 12.9565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.7596 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.035078 0.000000 3.035070 3.031490 0.000000 7.914136 6.831297 6.831466 0.000000 6.822237 4.728880 5.620331 3.024685 0.000000 6.821751 5.621253 4.728623 3.024691 3.045439 0.000000 4.060195 3.097987 3.097930 4.023817 3.060238 3.060082 0.000000 5.305509 5.081983 5.082460 2.982626 3.765284 3.764708 2.331968 0.000000 2.723761 2.792424 2.792438 5.190829 4.401486 4.400937 1.477364 2.735500 0.000000 1.868239 1.851795 1.851793 6.438800 5.105678 5.105583 2.426096 4.235559 1.529072 0.000000 5.133888 4.355351 4.355695 2.781372 2.784304 2.784217 1.385324 1.240906 2.410143 3.703584 0.000000 6.447603 5.129417 5.129275 1.844004 1.858579 1.858598 2.399889 2.488367 3.770921 4.810384 1.553525 0.000000 2.890784 3.777232 2.966747 5.343464 5.121070 4.552629 2.122620 2.713384 1.104273 2.172335 2.694939 4.120194 0.000000 2.890827 2.966694 3.777243 5.343308 4.553844 5.120650 2.122639 2.712856 1.104272 2.172338 2.694587 4.120262 1.803104 0.000000 0.7668806 0.2103708 0.2094950 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= 166 166 166 166 166 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 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= 5050 NPrTT= 22830 LenC2= 4047 LenP2D= 11843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3063.28208177667 -3063.07112465175 0.210957124923 -3063.42190456488 -0.350779913134 -3063.30539274267 0.116511822214 -3063.47288348397 -0.167490741308 -3063.48783474693 -0.014951262957 -3063.48839669033 -0.000561943400 -3063.48845143748 -0.000054747154 -3063.48846644202 -0.000015004533 -3063.48871450952 -0.000248067501 -3063.48871458855 -0.000000079030 -3063.48871447268 0.000000115869 -3063.48871491397 -0.000000441297 -3063.48871498780 -0.000000073827 -3063.48871499098 -0.000000003179 -3063.48871499104 -0.000000000061 -3063.48871499107 -0.000000000025 -3063.48871499107 -0.000000000001 -3063.48871499 18 3.055935752642e+03 -1.019748710857e+04 2.614412035271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383047. IVT= 109394 IEndB= 109394 NGot= 939524096 MDV= 828729822 LenX= 828729822 LenY= 828699797 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80670348e-01 2.71868985e-01 -4.56204940e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 8 8 6 6 6 6 1 1 -0.041553731 0.030454927 0.000006495 0.006112028 -0.027266004 0.045508908 0.006095003 -0.027264858 -0.045508367 0.047695826 0.026012132 0.000011411 -0.007813783 -0.029700657 0.048043634 -0.007805329 -0.029645643 -0.048066185 -0.001148649 -0.005071333 -0.000003957 0.012019610 0.068824289 0.000018151 0.003955862 0.003197552 -0.000001870 0.015425024 0.024165829 -0.000004461 -0.011482221 -0.056137765 -0.000018594 -0.012782990 0.025169455 0.000011569 -0.004357493 -0.001370339 0.002542576 -0.004359157 -0.001367586 -0.002539309 0.068824289 0.025681926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3063.52436155860 -3063.52444695889 -0.000085400295 -3063.52440503759 0.000041921304 -3063.52446421979 -0.000059182202 -3063.52446796491 -0.000003745117 -3063.52471378695 -0.000245822045 -3063.52471399814 -0.000000211189 -3063.52471367811 0.000000320027 -3063.52471414826 -0.000000470143 -3063.52471417998 -0.000000031725 -3063.52471418445 -0.000000004469 -3063.52471418466 -0.000000000204 -3063.52471418467 -0.000000000018 -3063.52471418466 0.000000000018 -3063.52471418 14 3.054545121545e+03 -1.006131847223e+04 2.547230922792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383047. IVT= 109394 IEndB= 109394 NGot= 939524096 MDV= 828729822 LenX= 828729822 LenY= 828699797 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V -100.745892 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1.01103 1.09618 0.90983 1.78852 1.79465 1.80327 0.22870 0.22799 0.22706 0.73921 0.81973 0.93254 0.66808 0.76480 0.93488 0.74388 1.22396 0.97493 1.01111 1.09720 0.90892 1.80338 1.79583 1.78724 0.22694 0.22780 0.22872 0.93517 0.83625 0.72420 0.93815 0.79089 0.61606 0.74388 1.22396 0.97493 1.01111 1.09720 0.90892 1.80338 1.79583 1.78725 0.22694 0.22780 0.22872 0.93517 0.83618 0.72427 0.93815 0.79078 0.61616 0.74388 1.22395 0.97508 1.01081 1.10035 0.90377 1.78548 1.79760 1.80322 0.22891 0.22751 0.22696 0.70137 0.86023 0.93313 0.59325 0.80539 0.92666 0.74389 1.22395 0.97504 1.01107 1.09882 0.90960 1.80357 1.79547 1.78719 0.22700 0.22789 0.22875 0.93676 0.83073 0.72324 0.94069 0.79137 0.61209 0.74389 1.22395 0.97504 1.01107 1.09882 0.90960 1.80357 1.79550 1.78716 0.22700 0.22789 0.22875 0.93675 0.83109 0.72288 0.94069 0.79191 0.61158 1.13241 0.85924 0.95653 0.88638 0.96332 1.18537 1.26736 0.13460 0.37117 0.44835 1.13259 0.85907 0.98532 0.85556 1.31042 1.05406 0.99727 0.42525 0.19685 0.35833 1.17443 0.81416 0.75138 0.56847 0.71516 0.85448 1.01546 -0.05797 0.05463 0.21836 1.17480 0.81372 0.71006 0.98991 0.83729 0.79968 0.75716 0.17411 0.17848 0.19507 1.17459 0.81411 0.80667 0.13870 0.83167 0.86745 0.74954 -0.05402 0.00163 0.15888 1.17480 0.81366 0.70056 1.09677 0.82840 0.80731 0.76554 0.19276 0.19227 0.17765 0.50311 0.21212 0.50310 0.21212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl O O C C C C H H 0.110713 0.129368 0.129385 0.152456 0.132894 0.132870 -0.204725 -0.174715 -0.108569 -0.630276 0.510778 -0.749720 0.284768 0.284773 0.00000 -3.66035264e-01 2.66517334e-01 -2.46427331e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9304 0.6774 -0.0001 1.1509 -114.3736 -113.0722 -107.2986 -4.3146 0.0015 -0.0016 -2.7921 -1.4908 4.2829 -4.3146 0.0015 -0.0016 29.4423 54.0565 0.0381 -4.6711 29.5189 0.0156 5.8287 16.9279 0.0151 -0.0037 -4695.3523 -880.6938 -762.4560 57.7334 0.3157 31.6005 -0.0426 0.2823 -0.0089 -919.2622 -917.1613 -251.2068 -0.0083 0.1083 18.1132 0 -3063.5247142 3.171E-9 7.418E-4 -2.0758928,-1.1083513,3.1842441,-3.2077851,0.0011346,-0.0012262 C01 [X(C4H2Cl6O2)] -0.3660353 0.2665173 -0.0000246 @ -0.000318210 0.000060180 0.000000049 -0.000123994 0.000234657 -0.000266930 -0.000123795 0.000235123 0.000267215 -0.000535897 -0.000898163 0.000000852 0.000134848 -0.000386903 0.000208094 0.000137871 -0.000384729 -0.000208352 0.001003271 0.000505328 0.000021586 -0.000489709 0.000637865 0.000025563 -0.001672131 0.000043826 0.000003549 0.001200749 -0.000142321 -0.000000298 0.000897183 -0.002649569 -0.000067809 -0.000066623 0.002680883 0.000017553 -0.000021084 0.000031664 0.000076739 -0.000022478 0.000032159 -0.000077810 292.7596 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229470 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H2Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.7596 0 1 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17102.inp" -scrdir="/scratch/" chk=000229470-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 000229470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 16 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 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 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| 0.002686 0.000745 0.008522 0.002841 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.772866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.0176206596 172 368 172 72 72 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 0 292.7596 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.035078 0.000000 3.035070 3.031491 0.000000 7.914136 6.831297 6.831466 0.000000 6.822237 4.728880 5.620331 3.024685 0.000000 6.821751 5.621253 4.728622 3.024692 3.045440 0.000000 4.060195 3.097987 3.097931 4.023816 3.060239 3.060082 0.000000 5.305509 5.081983 5.082460 2.982626 3.765285 3.764709 2.331968 0.000000 2.723761 2.792425 2.792438 5.190829 4.401487 4.400937 1.477365 2.735501 0.000000 1.868239 1.851796 1.851793 6.438800 5.105678 5.105582 2.426096 4.235559 1.529072 0.000000 5.133888 4.355351 4.355695 2.781371 2.784305 2.784217 1.385325 1.240907 2.410144 3.703585 0.000000 6.447603 5.129417 5.129276 1.844004 1.858580 1.858599 2.399889 2.488367 3.770922 4.810383 1.553524 0.000000 2.890784 3.777231 2.966747 5.343464 5.121070 4.552629 2.122619 2.713384 1.104272 2.172335 2.694940 4.120193 0.000000 2.890828 2.966695 3.777243 5.343308 4.553845 5.120650 2.122639 2.712856 1.104272 2.172338 2.694588 4.120262 1.803103 0.000000 C4H2Cl6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.7596 AuxInfo=1/0/N:9,11,10,12,1,2,3,4,5,6,8,7/E:(5,6,7)(8,9,10)/CRV:2.3,11.1/rA:14ClClClClClClOO1CCC3CHH/rB:;;;;;;;s7;s1s2s3s9;s7s8;s4s5s6s11;s9;s9;/rC:;;;;;;;;;;;;;; 0.7668804 0.2103708 0.2094950 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= 5050 NPrTT= 22830 LenC2= 4047 LenP2D= 11843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3063.29724565319 -3062.57991622742 0.717329425769 -3063.33803798655 -0.758121759130 -3063.42939063382 -0.091352647263 -3063.50904234008 -0.079651706268 -3063.51649069089 -0.007448350810 -3063.52412960189 -0.007638911000 -3063.52437552687 -0.000245924974 -3063.52446884815 -0.000093321282 -3063.52447703601 -0.000008187863 -3063.52471494894 -0.000237912924 -3063.52471232021 0.000002628729 -3063.52471556244 -0.000003242229 -3063.52471546699 0.000000095447 -3063.52471563290 -0.000000165905 -3063.52471563966 -0.000000006767 -3063.52471563992 -0.000000000258 -3063.52471563997 -0.000000000052 -3063.52471563996 0.000000000008 -3063.52471564 19 3.054545197174e+03 -1.006131853721e+04 2.547231003741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383319. IVT= 109666 IEndB= 109666 NGot= 939524096 MDV= 828729550 LenX= 828729550 LenY= 828699525 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= 14878 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113278360. 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= 14878 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= 1.60D-14 2.22D-09 XBig12= 1.74D+02 3.80D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.60D-14 2.22D-09 XBig12= 1.01D+02 2.56D+00. 42 vectors produced by pass 2 Test12= 1.60D-14 2.22D-09 XBig12= 7.14D-01 1.26D-01. 42 vectors produced by pass 3 Test12= 1.60D-14 2.22D-09 XBig12= 2.47D-03 7.03D-03. 42 vectors produced by pass 4 Test12= 1.60D-14 2.22D-09 XBig12= 1.92D-06 1.90D-04. 21 vectors produced by pass 5 Test12= 1.60D-14 2.22D-09 XBig12= 4.20D-10 2.92D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 2.22D-09 XBig12= 2.07D-13 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 234 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.312 -0.570 100.718 0.006 0.002 100.679 169.331 -8.128 210.489 0.028 0.002 199.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.400S Fri Jan 5 12:11:39 2018 -100.74589 -100.74405 -100.74405 -100.74268 -100.74223 -100.74223 -18.86440 -18.82077 -10.10642 -10.10408 -10.09332 -10.02371 -9.22453 -9.22258 -9.22256 -9.22127 -9.22090 -9.22087 -7.05115 -7.04954 -7.04953 -7.04837 -7.04770 -7.04769 -7.03624 -7.03608 -7.03426 -7.03426 -7.03381 -7.03381 -7.03282 -7.03247 -7.03247 -7.03240 -7.03231 -7.03231 -1.07398 -0.99675 -0.88578 -0.87813 -0.78593 -0.78522 -0.78429 -0.78423 -0.73929 -0.65945 -0.57951 -0.55894 -0.50362 -0.50039 -0.47287 -0.46508 -0.44598 -0.44340 -0.42897 -0.42837 -0.39232 -0.36992 -0.32873 -0.32551 -0.32345 -0.32266 -0.31692 -0.31012 -0.30799 -0.30133 -0.29756 -0.29706 -0.29612 -0.28497 -0.28357 -0.27610 -0.12566 -0.11069 -0.10958 -0.07874 -0.06069 -0.05769 -0.02125 0.03150 0.06630 0.09350 0.10653 0.14949 0.16624 0.21860 0.22008 0.24431 0.27373 0.28888 0.28912 0.30536 0.32782 0.34132 0.37336 0.38610 0.39412 0.42075 0.46681 0.53825 0.54269 0.54657 0.56139 0.56817 0.57619 0.59498 0.59920 0.60508 0.64698 0.64711 0.67835 0.67847 0.68429 0.69684 0.70443 0.71117 0.71805 0.72122 0.72599 0.74750 0.79536 0.79718 0.84591 0.86161 0.88949 0.90042 0.90594 0.91756 0.97349 0.98281 1.02769 1.07471 1.12510 1.20420 1.59562 1.67212 5.82421 5.82978 5.83395 5.83475 5.84610 5.85053 5.85421 5.85648 5.86319 5.87208 5.87293 5.87465 5.87525 5.87906 5.88080 5.88088 5.88308 5.88349 8.51432 8.56744 8.65857 8.67503 8.69254 8.71069 22.30857 22.38295 22.47220 22.49774 41.44574 41.47960 217.38056 217.44402 217.53642 217.55402 217.57503 217.59646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl O O C C C C H H 0.110701 0.129360 0.129378 0.152476 0.132897 0.132873 -0.204724 -0.174717 -0.108568 -0.630249 0.510777 -0.749741 0.284767 0.284772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl O O C C C C 0.110701 0.129360 0.129378 0.152476 0.132897 0.132873 -0.204724 -0.174717 0.460971 -0.630249 0.510777 -0.749741 0.00000 3.73362228e-01 2.56098144e-01 2.50916575e-05 1.16312144e+02 -5.69964803e-01 1.00718461e+02 6.02442243e-03 1.50763231e-03 1.00678826e+02 -11.8573 -4.6480 0.0019 0.0029 0.0036 1.7933 7.9972 28.3345 41.7416 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 -5.2104 28.1483 41.6902 56.5517 120.3149 133.0367 159.3387 206.0488 212.8354 237.1874 245.9290 273.2712 274.2684 307.0787 333.9446 347.6740 394.7172 428.8794 523.9696 614.5364 648.4150 689.4741 743.8641 760.3570 762.1682 891.4608 970.6035 1023.3820 1107.7780 1151.3520 1228.5185 1360.7851 1438.8637 1655.4783 3029.1050 3102.7684 24.4770 17.8639 19.0993 25.4380 13.1628 27.8422 28.3552 19.6848 20.3617 9.3198 24.1180 22.0239 21.1575 17.5944 2.7747 20.8515 24.3677 11.9881 7.5022 11.7670 5.2877 10.0583 11.7785 12.1477 12.3694 11.9261 11.4096 1.8028 5.2092 9.1619 1.0716 1.3645 1.0684 12.3007 1.0566 1.1086 0.0004 0.0083 0.0196 0.0479 0.1123 0.2903 0.4242 0.4924 0.5434 0.3089 0.8594 0.9690 0.9377 0.9775 0.1823 1.4850 2.2369 1.2992 1.2135 2.6183 1.3098 2.8172 3.8400 4.1379 4.2335 5.5841 6.3329 1.1124 3.7664 7.1557 0.9529 1.4887 1.3032 19.8622 5.7118 6.2881 0.2045 0.9119 1.3126 0.4251 0.0019 0.4265 0.3748 0.1837 2.0791 1.0188 0.3198 0.6186 0.9318 5.7351 2.6412 3.6053 1.3151 13.6627 35.7634 67.9201 164.1108 159.6744 53.0934 59.9106 98.8383 15.8622 144.1921 37.0002 25.1987 364.3047 19.1207 6.1811 12.9474 166.7163 6.2383 0.8693 17 17 17 17 17 17 8 8 6 6 6 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