Gaussian 09 GINC-KIMIK2070 CBGUSER 000074114 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.94759999999997 0 1 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14107.inp" -scrdir="/scratch/" chk=000074114.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074114 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 5 5 6 7 7 6 6 7 8 8 6 7 9 10 8 11 12 1.763 1.7734 1.4334 1.3723 1.2216 1.5138 1.51 1.0981 1.0943 1.5019 1.0949 1.0939 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 7 6 6 6 7 7 9 1 1 1 2 2 5 3 3 3 5 5 11 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 9 10 9 10 10 2 5 8 5 8 8 5 11 12 11 12 12 4 6 6 109.898 102.4976 110.7279 114.7513 108.3542 112.8702 107.4911 111.3428 112.3702 110.5153 112.5448 107.3939 102.185 104.7554 108.6719 109.5495 112.7609 111.981 108.9792 123.9814 109.3182 126.6704 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 8 8 8 7 7 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 1 1 2 2 5 5 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 11 12 4 6 1 2 8 1 2 8 1 2 8 3 11 12 3 11 12 3 11 12 3 4 3 4 3 4 21.2509 -99.5004 141.5335 177.3717 -0.752 149.5648 -83.7812 31.1024 34.1776 160.8317 -84.2848 -87.7152 38.9388 153.8223 -32.5206 85.4831 -151.1713 84.5756 -157.4207 -34.0751 -156.5019 -38.4982 84.8474 -139.5485 42.3913 98.8214 -79.2388 -19.778 162.1618 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 73 100 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1968 LenP2D= 6846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.47D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00737 0.01131 0.02651 0.03604 0.04633 0.05243 0.05840 0.06033 0.06810 0.08445 0.09075 0.11401 0.11465 0.13233 0.15338 0.18082 0.20750 0.22801 0.23851 0.25088 0.30112 0.30608 0.33088 0.33998 0.34297 0.34368 0.35084 0.37297 0.47886 0.97146 RFO step: Lambda=-3.93582043D-06. 1 2 3 0.00176830 0.00000251 0.00000000 0.00000961 0.00000932 0.00000932 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.49037 3.57731 2.83859 2.66472 2.32727 2.88886 2.92128 2.08646 2.07797 2.94398 2.08376 2.07650 1.92328 1.77609 1.89783 1.97141 1.92551 1.98153 1.90719 1.91330 1.99036 1.95489 1.91474 1.85367 1.83072 1.82832 1.87831 1.85975 1.96352 1.98985 1.93437 2.15860 1.86723 2.25734 0.37967 -1.71343 2.49412 3.12069 -0.02621 2.69441 -1.43516 0.54938 0.66214 2.81576 -1.48289 -1.45808 0.69554 2.68008 -0.56639 1.46883 -2.59267 1.44562 -2.80235 -0.58066 -2.69009 -0.65488 1.56681 -2.50917 0.62672 1.68572 -1.46158 -0.34141 2.79448 -0.00099 0.00026 -0.00012 0.00005 0.00064 0.00019 0.00017 0.00015 0.00008 -0.00023 0.00011 0.00009 -0.00001 0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00008 0.00007 -0.00001 0.00014 -0.00010 -0.00002 -0.00009 -0.00005 0.00000 0.00007 0.00008 -0.00002 -0.00009 -0.00009 0.00015 -0.00006 -0.00001 -0.00008 -0.00001 -0.00004 -0.00002 0.00004 0.00005 -0.00006 0.00002 0.00003 -0.00009 0.00009 0.00010 -0.00001 0.00004 0.00005 -0.00001 0.00003 0.00004 -0.00002 -0.00005 -0.00004 -0.00010 0.00004 0.00005 -0.00011 -0.00010 0.00005 0.00006 -0.00359 -0.00040 -0.00049 -0.00028 -0.00021 -0.00094 -0.00070 -0.00007 -0.00003 -0.00259 -0.00019 -0.00020 -0.00069 0.00028 0.00039 0.00113 -0.00058 -0.00007 -0.00105 0.00026 0.00009 0.00099 -0.00042 -0.00069 -0.00030 -0.00025 -0.00017 0.00059 0.00056 -0.00041 -0.00030 -0.00031 0.00086 -0.00043 -0.00033 -0.00076 -0.00064 -0.00050 0.00044 0.00137 0.00146 0.00032 0.00173 0.00182 0.00068 0.00204 0.00213 0.00099 -0.00009 -0.00015 -0.00043 0.00027 0.00020 -0.00008 -0.00159 -0.00166 -0.00194 -0.00090 0.00011 -0.00134 -0.00033 -0.00042 0.00058 -0.00210 0.00205 0.00033 0.00052 0.00080 0.00093 0.00065 0.00054 0.00023 0.00030 0.00036 0.00037 0.00023 0.00012 -0.00054 0.00031 0.00006 0.00078 -0.00071 0.00040 0.00060 0.00109 -0.00114 -0.00086 -0.00026 -0.00024 0.00018 0.00031 0.00027 0.00007 -0.00055 -0.00015 0.00004 0.00011 -0.00022 -0.00049 -0.00010 0.00051 0.00037 0.00182 0.00190 0.00027 0.00191 0.00199 0.00036 0.00299 0.00307 0.00144 -0.00003 0.00018 -0.00029 -0.00056 -0.00035 -0.00082 -0.00088 -0.00068 -0.00114 -0.00158 -0.00173 -0.00214 -0.00230 -0.00036 -0.00052 -0.00569 0.00165 -0.00016 0.00024 0.00059 -0.00002 -0.00005 0.00047 0.00019 -0.00228 0.00018 0.00017 -0.00045 0.00040 -0.00014 0.00145 -0.00052 0.00071 -0.00176 0.00067 0.00067 0.00207 -0.00156 -0.00155 -0.00056 -0.00049 0.00001 0.00091 0.00083 -0.00034 -0.00085 -0.00051 0.00088 -0.00037 -0.00054 -0.00125 -0.00074 0.00001 0.00081 0.00319 0.00335 0.00059 0.00365 0.00381 0.00104 0.00504 0.00520 0.00243 -0.00011 0.00003 -0.00072 -0.00029 -0.00015 -0.00090 -0.00247 -0.00234 -0.00308 -0.00248 -0.00162 -0.00348 -0.00262 -0.00079 0.00007 3.48468 3.57896 2.83843 2.66497 2.32786 2.88884 2.92123 2.08693 2.07816 2.94170 2.08394 2.07667 1.92284 1.77649 1.89769 1.97285 1.92499 1.98224 1.90543 1.91397 1.99103 1.95696 1.91318 1.85211 1.83017 1.82782 1.87832 1.86066 1.96435 1.98951 1.93352 2.15809 1.86811 2.25697 0.37913 -1.71468 2.49338 3.12070 -0.02540 2.69760 -1.43180 0.54997 0.66579 2.81957 -1.48184 -1.45304 0.70074 2.68251 -0.56650 1.46886 -2.59339 1.44534 -2.80250 -0.58156 -2.69257 -0.65721 1.56373 -2.51165 0.62510 1.68224 -1.46420 -0.34220 2.79455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000989 0.000171 0.006350 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.241932e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 5 5 6 7 7 6 6 7 8 8 6 7 9 10 8 11 12 1.847 1.893 1.5021 1.4101 1.2315 1.5287 1.5459 1.1041 1.0996 1.5579 1.1027 1.0988 -DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 6 6 6 7 7 9 1 1 1 2 2 5 3 3 3 5 5 11 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 9 10 9 10 10 2 5 8 5 8 8 5 11 12 11 12 12 4 6 6 110.1959 101.7625 108.7377 112.9532 110.3238 113.5334 109.2742 109.624 114.039 112.007 109.7065 106.2072 104.8927 104.7549 107.6193 106.556 112.5011 114.0103 110.8311 123.6787 106.9845 129.336 -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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 8 8 8 7 7 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 1 1 2 2 5 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 11 12 4 6 1 2 8 1 2 8 1 2 8 3 11 12 3 11 12 3 11 12 3 4 3 4 3 21.7533 -98.1723 142.9025 178.8021 -1.5015 154.3783 -82.2284 31.4771 37.938 161.3313 -84.9631 -83.5417 39.8517 153.5572 -32.4515 84.1577 -148.5488 82.828 -160.5628 -33.2693 -154.1309 -37.5217 89.7718 -143.7649 35.9085 96.5846 -83.7421 -19.5616 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.920381 0.000000 3.779111 3.375401 0.000000 3.068338 3.290994 2.291161 0.000000 2.725959 2.737680 2.331814 3.523707 0.000000 1.762957 1.773390 2.345740 2.437014 1.513763 0.000000 3.909345 3.268854 1.433450 3.469462 1.509974 2.358127 0.000000 2.686895 2.644400 1.372331 1.221553 2.346647 1.501854 2.297196 0.000000 2.750360 3.685577 2.768881 3.854133 1.098082 2.161918 2.128387 2.799157 0.000000 3.240510 2.858388 3.285267 4.479969 1.094255 2.208146 2.182138 3.316626 1.767899 0.000000 4.549294 3.129629 2.063651 3.980856 2.181336 2.842793 1.094943 2.872336 3.040473 2.450883 0.000000 4.655034 4.339678 2.073819 4.256128 2.170959 3.299803 1.093876 3.154037 2.344115 2.712807 1.781721 0.000000 1.7959848 1.3585902 1.2240175 -10.04370 -9.98633 -9.94969 -9.21557 -9.20865 -7.04163 -7.03489 -7.02737 -7.02663 -7.02031 -7.01961 -1.06248 -0.98276 -0.88289 -0.78864 -0.75092 -0.68770 -0.60374 -0.53673 -0.50702 -0.48526 -0.45091 -0.44007 -0.40688 -0.40477 -0.38605 -0.35628 -0.34379 -0.31301 -0.30097 -0.28727 -0.28479 -0.27706 -0.24732 -0.08969 -0.04340 0.01615 0.03945 0.07924 0.08993 0.10528 0.12497 0.14048 0.16174 0.19946 0.20402 0.23171 0.24059 0.26353 0.29452 0.30076 0.31101 0.33316 0.35598 0.35950 0.40308 0.41312 0.42973 0.48353 0.53850 0.56959 0.62220 0.64442 0.68176 0.68645 0.69966 0.71591 0.74323 0.79240 0.83452 0.84412 0.87199 0.87395 0.94793 0.97424 0.97715 1.02501 1.06292 1.12441 1.14746 1.29775 1.62604 1.69170 5.85961 5.87010 5.87385 5.87642 5.88530 5.89003 8.68492 8.78385 22.34714 22.45539 22.51364 22.61100 41.47048 41.51972 217.57497 217.68682 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 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 -100.73487 -100.72788 -18.83509 -18.78136 -10.05270 -10.04370 -9.98633 -9.94969 -9.21557 -9.20865 -7.04163 -7.03489 -7.02737 -7.02663 -7.02031 -7.01961 -1.06248 -0.98276 -0.88289 -0.78864 -0.75092 -0.68770 -0.60374 -0.53673 -0.50702 -0.48526 -0.45091 -0.44007 -0.40688 -0.40477 -0.38605 -0.35628 -0.34379 -0.31301 -0.30097 -0.28727 -0.28479 -0.27706 -0.24732 -0.08969 -0.04340 0.01615 0.03945 0.07924 0.08993 0.10528 0.12497 0.14048 0.16174 0.19946 0.20402 0.23171 0.24059 0.26353 0.29452 0.30076 0.31101 0.33316 0.35598 0.35950 0.40308 0.41312 0.42973 0.48353 0.53850 0.56959 0.62220 0.64442 0.68176 0.68645 0.69966 0.71591 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22400 0.97462 1.01051 1.09163 0.91450 1.78963 1.80347 1.79503 0.22810 0.22685 0.22762 0.76036 0.93749 0.82930 0.63411 0.93679 0.74060 0.74385 1.22400 0.97464 1.01062 1.09151 0.91586 1.80116 1.80270 1.78415 0.22704 0.22704 0.22870 0.90788 0.92619 0.68874 0.88774 0.92600 0.50950 1.13235 0.85928 0.95817 0.85728 1.10833 1.07191 1.26226 0.24918 0.21157 0.44239 1.13254 0.85912 0.98332 0.83787 1.28146 1.10069 0.99753 0.41050 0.21333 0.33863 1.17421 0.81421 0.72800 0.57352 0.84512 0.92334 0.93703 0.01159 0.17251 0.20541 1.17437 0.81383 0.71310 0.86510 0.85172 0.94557 0.78763 0.17158 0.18400 0.11804 1.17430 0.81422 0.74875 0.59771 0.94748 0.69450 0.99185 0.10026 0.03290 0.20726 1.17450 0.81404 0.79987 0.13237 0.81542 0.91276 0.76372 0.07278 0.03026 0.15350 0.50927 0.22094 0.50947 0.20917 0.51619 0.23989 0.51674 0.23653 -1.9433 4.8742 -0.9226 5.3278 -60.3643 -63.9408 -57.8685 -3.7164 0.4035 -0.6093 0.3602 -3.2162 2.8561 -3.7164 0.4035 -0.6093 -61.4007 -7.1108 -9.5150 -22.9197 -1.6496 -5.2713 -20.0889 -8.2607 -4.9504 1.0760 -654.8433 -419.1397 -351.5656 -33.2790 3.4185 -14.5216 -16.7151 9.4002 -15.2145 -180.0971 -163.7950 -125.4828 -5.4866 2.9547 -6.5733 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.056735 0.000000 3.944941 3.453431 0.000000 3.222146 3.471779 2.330478 0.000000 2.837060 2.805745 2.414310 3.632787 0.000000 1.847026 1.893030 2.387225 2.525069 1.528718 0.000000 4.059564 3.301261 1.502118 3.570326 1.545877 2.385418 0.000000 2.827542 2.767100 1.410111 1.231541 2.447072 1.557885 2.388991 0.000000 2.846765 3.762872 2.855077 3.936157 1.104107 2.154169 2.189617 2.880839 0.000000 3.290931 2.858188 3.371469 4.576888 1.099612 2.203913 2.226284 3.403194 1.797140 0.000000 4.661490 3.092477 2.115416 4.065316 2.215930 2.857177 1.102679 2.940458 3.102902 2.493667 0.000000 4.831849 4.386258 2.098683 4.322438 2.231491 3.334934 1.098836 3.222401 2.447307 2.816152 1.812488 0.000000 1.6696404 1.2777258 1.1262930 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1960 LenP2D= 6778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.24D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1224.65641507543 -1224.02845091871 0.627964156725 -1224.51520215502 -0.486751236312 -1224.81848121198 -0.303279056957 -1224.81546570734 0.003015504643 -1224.82371612300 -0.008250415668 -1224.82830387859 -0.004587755581 -1224.82834282997 -0.000038951386 -1224.82834861651 -0.000005786539 -1224.82851141114 -0.000162794625 -1224.82851154455 -0.000000133419 -1224.82851149688 0.000000047675 -1224.82851158638 -0.000000089503 -1224.82851159007 -0.000000003685 -1224.82851159041 -0.000000000346 -1224.82851159044 -0.000000000025 -1224.82851159045 -0.000000000015 -1224.82851159 17 1.221704991764e+03 -3.999822550470e+03 1.003429808141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64539122e-01 1.91767712e+00 -3.62960670e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 8 8 6 6 6 6 1 1 1 1 0.034348418 -0.003486454 -0.023162319 0.010445001 0.011989379 0.041200933 -0.019865866 -0.024893479 -0.001143331 0.004633072 -0.024596202 0.000073693 0.002351916 0.021514535 -0.006714807 -0.018314685 0.012438788 -0.022199020 -0.018634431 0.026126307 0.003786556 0.003290291 -0.020411490 0.005417227 0.004677260 -0.002239470 -0.003921951 0.003325479 0.003256086 0.002153447 -0.001417531 0.002070866 0.006233548 -0.004838925 -0.001768866 -0.001723975 0.041200933 0.015331126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.84370419282 -1224.84372742122 -0.000023228406 -1224.84372112522 0.000006296005 -1224.84374005980 -0.000018934579 -1224.84374361843 -0.000003558628 -1224.84374363703 -0.000000018605 -1224.84374365402 -0.000000016992 -1224.84374365437 -0.000000000350 -1224.84374365441 -0.000000000037 -1224.84374365441 0.000000000003 -1224.84374365 10 1.220940541078e+03 -3.962313480032e+03 9.852665209561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 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 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 -100.730905 -100.729090 -18.835913 -18.791110 -10.061497 -10.057841 -9.994826 -9.960296 -9.209593 -9.207633 -7.036162 -7.033952 -7.021512 -7.020832 -7.019770 -7.019128 -1.037614 -0.973544 -0.849226 -0.770785 -0.744491 -0.678001 -0.595320 -0.529280 -0.495865 -0.474056 -0.442453 -0.427239 -0.405172 -0.398780 -0.386225 -0.356319 -0.342826 -0.308036 -0.294715 -0.290340 -0.283450 -0.279839 -0.253325 -0.108103 -0.077959 -0.012498 0.012288 0.071475 0.081912 0.089080 0.107286 0.130988 0.151729 0.195821 0.200368 0.230297 0.231565 0.242664 0.275198 0.289783 0.306327 0.321375 0.342592 0.358138 0.390274 0.405681 0.423150 0.473645 0.526407 0.569297 0.622038 0.644298 0.683918 0.685575 0.703427 0.714557 0.733660 0.775893 0.823895 0.842059 0.864073 0.872573 0.941455 0.947823 0.969599 1.004634 1.055704 1.126722 1.145713 1.263231 1.607505 1.673941 5.850628 5.871872 5.874190 5.879075 5.892742 5.897955 8.652131 8.721923 22.328433 22.448149 22.495567 22.586448 41.457934 41.506841 217.530573 217.608826 137.016919 137.016977 29.115979 29.116717 15.956917 15.959666 15.958721 15.955856 21.398386 21.398511 20.478535 20.479138 20.497763 20.498719 20.497611 20.498451 2.459443 2.736048 2.231759 3.126271 2.019678 2.071864 1.625249 2.099958 1.302413 1.685676 1.569247 1.662658 1.648271 2.011795 1.905953 1.708322 2.234583 2.345874 2.411202 2.402376 2.546845 2.389099 2.430821 2.512258 2.830617 2.421087 2.171025 1.268186 1.249650 2.510932 1.625812 1.542449 1.289185 1.395086 1.469877 1.585397 1.963640 1.561281 2.116414 1.929359 1.510801 1.644333 2.027348 1.784326 2.406571 1.860609 2.049277 2.940192 3.248897 3.202601 2.919703 2.793649 3.085841 3.030676 2.761386 3.092945 2.814175 2.894440 2.809627 2.768536 2.973702 2.966399 3.254249 3.153879 2.988597 3.343861 2.689569 3.056180 3.049406 2.859673 5.054348 5.327597 16.525456 16.515617 16.523341 16.541273 16.528883 16.583780 34.777993 34.808513 57.410054 57.404841 57.394891 57.375428 105.849578 105.842452 561.752999 561.839849 1.220940541078D+03 PT241.400S Tue Jun 6 20:25:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C H H H H 0.131545 0.122715 -0.152742 -0.154993 -0.384933 -0.624931 -0.309219 0.330778 0.269784 0.281353 0.243917 0.246726 0.00000 -10.05784 -9.99483 -9.96030 -9.20959 -9.20763 -7.03616 -7.03395 -7.02151 -7.02083 -7.01977 -7.01913 -1.03761 -0.97354 -0.84923 -0.77078 -0.74449 -0.67800 -0.59532 -0.52928 -0.49586 -0.47406 -0.44245 -0.42724 -0.40517 -0.39878 -0.38623 -0.35632 -0.34283 -0.30804 -0.29471 -0.29034 -0.28345 -0.27984 -0.25332 -0.10810 -0.07796 -0.01250 0.01229 0.07147 0.08191 0.08908 0.10729 0.13099 0.15173 0.19582 0.20037 0.23030 0.23156 0.24266 0.27520 0.28978 0.30633 0.32137 0.34259 0.35814 0.39027 0.40568 0.42315 0.47365 0.52641 0.56930 0.62204 0.64430 0.68392 0.68557 0.70343 0.71456 0.73366 0.77589 0.82390 0.84206 0.86407 0.87257 0.94145 0.94782 0.96960 1.00463 1.05570 1.12672 1.14571 1.26323 1.60750 1.67394 5.85063 5.87187 5.87419 5.87908 5.89274 5.89796 8.65213 8.72192 22.32843 22.44815 22.49557 22.58645 41.45793 41.50684 217.53057 217.60883 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 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1.08731 0.63409 -0.31286 -0.94142 -0.14615 1.54222 0.53383 2.59755 0.13113 -0.25320 0.28604 0.04681 0.04156 0.00712 0.05734 0.14663 0.06601 -0.28202 -0.08797 -0.09619 0.06883 -0.06503 0.08200 0.01188 -0.04090 -0.05468 -0.02206 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22398 0.97489 1.01071 1.09503 0.91845 1.78766 1.80341 1.79567 0.22858 0.22709 0.22786 0.73075 0.93389 0.83356 0.64505 0.95207 0.78976 0.74387 1.22397 0.97481 1.01119 1.09195 0.92098 1.80131 1.80203 1.78325 0.22747 0.22750 0.22935 0.90456 0.91275 0.66976 0.92528 0.94229 0.55974 1.13249 0.85918 0.96425 0.88178 1.08885 1.04100 1.25924 0.26777 0.24164 0.45630 1.13258 0.85907 0.98700 0.84310 1.27666 1.08744 1.00051 0.41132 0.21179 0.34381 1.17426 0.81424 0.72919 0.59692 0.83309 0.91420 0.93234 0.02181 0.16305 0.20305 1.17469 0.81377 0.71817 0.88392 0.80314 0.91539 0.72723 0.14437 0.15934 0.15020 1.17443 0.81420 0.75058 0.62787 0.93164 0.66423 0.98295 0.10794 0.03697 0.20004 1.17462 0.81408 0.80107 0.18137 0.79971 0.89562 0.74654 0.07277 0.02251 0.15731 0.50594 0.22736 0.50588 0.21077 0.51120 0.23928 0.51323 0.23739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C H H H H 0.077729 0.047932 -0.192498 -0.153285 -0.382163 -0.490225 -0.290850 0.334403 0.266705 0.283343 0.249523 0.249388 0.00000 -8.14688385e-01 1.90596923e+00 -4.50089531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0707 4.8445 -1.1440 5.3913 -60.5519 -63.9040 -58.3486 -4.1524 0.1265 -0.8707 0.3829 -2.9692 2.5863 -4.1524 0.1265 -0.8707 -64.3223 -7.6591 -11.2822 -23.6426 -1.6685 -6.2795 -21.1957 -8.6723 -5.1351 0.6086 -690.5981 -450.9222 -374.5987 -41.2560 7.4011 -19.7941 -22.8779 14.0519 -20.4600 -192.2626 -175.1803 -133.9895 -7.4207 4.4812 -8.5001 0 -1224.8437437 5.012E-9 3.917E-4 0.2846954,-2.2075148,1.9228195,-3.087211,0.0940569,-0.6473618 C01 [X(C4H4Cl2O2)] -0.8146884 1.9059692 -0.4500895 @ -0.000814854 0.000172429 0.000543794 -0.000079452 0.000089761 0.000285193 -0.000059058 0.000049512 0.000048864 0.000198131 -0.000602090 0.000068763 -0.000061414 -0.000013893 0.000360330 0.001106790 -0.000714759 -0.000961655 0.000050691 -0.000334959 -0.000033445 -0.000160873 0.000974795 -0.000031111 0.000035322 0.000055174 -0.000152804 0.000012636 0.000140105 -0.000192218 -0.000147087 0.000053733 0.000066644 -0.000080833 0.000130192 -0.000002355 150.94759999999997 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000074114 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.94759999999997 0 1 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14486.inp" -scrdir="/scratch/" chk=000074114-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074114 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 1 1 1 1 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 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 (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| 0.001139 0.000401 0.008437 0.002779 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.360504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.2626608793 104 232 104 39 39 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.056735 0.000000 3.944942 3.453431 0.000000 3.222145 3.471779 2.330479 0.000000 2.837060 2.805745 2.414310 3.632788 0.000000 1.847026 1.893030 2.387226 2.525070 1.528719 0.000000 4.059563 3.301261 1.502118 3.570327 1.545876 2.385418 0.000000 2.827542 2.767099 1.410112 1.231541 2.447073 1.557886 2.388991 0.000000 2.846765 3.762871 2.855077 3.936156 1.104107 2.154169 2.189617 2.880839 0.000000 3.290932 2.858188 3.371469 4.576888 1.099612 2.203914 2.226283 3.403195 1.797141 0.000000 4.661490 3.092477 2.115416 4.065316 2.215930 2.857177 1.102679 2.940458 3.102902 2.493667 0.000000 4.831849 4.386258 2.098683 4.322438 2.231490 3.334935 1.098837 3.222402 2.447306 2.816152 1.812488 0.000000 C4H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,7,8,6,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:12ClClOO1CCCC3HHHH/rB:;;;;s1s2s5;s3s5;s3s4s6;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 1.6696404 1.2777258 1.1262930 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= 2080 NPrTT= 10048 LenC2= 1960 LenP2D= 6778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.24D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1224.67461932488 -1224.01880395211 0.655815372772 -1224.54025625493 -0.521452302823 -1224.83535511566 -0.295098860734 -1224.83274435750 0.002610758164 -1224.83231382383 0.000430533665 -1224.84355472133 -0.011240897501 -1224.84365186442 -0.000097143084 -1224.84366050814 -0.000008643719 -1224.84366164367 -0.000001135529 -1224.84374173526 -0.000080091598 -1224.84374169668 0.000000038580 -1224.84374160716 0.000000089522 -1224.84374188269 -0.000000275527 -1224.84374190235 -0.000000019663 -1224.84374190291 -0.000000000558 -1224.84374190296 -0.000000000045 -1224.84374190296 0.000000000000 -1224.84374190297 -0.000000000016 -1224.84374190 19 1.220940565447e+03 -3.962313552300e+03 9.852665840710e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 402653184 MDV= 387692217 LenX= 387692217 LenY= 387680960 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15861743. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.50D-15 2.56D-09 XBig12= 9.10D+01 3.72D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.50D-15 2.56D-09 XBig12= 4.81D+01 1.69D+00. 36 vectors produced by pass 2 Test12= 6.50D-15 2.56D-09 XBig12= 2.20D-01 8.85D-02. 36 vectors produced by pass 3 Test12= 6.50D-15 2.56D-09 XBig12= 4.61D-04 3.23D-03. 30 vectors produced by pass 4 Test12= 6.50D-15 2.56D-09 XBig12= 1.87D-07 4.94D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 2.56D-09 XBig12= 2.21D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 6.50D-15 2.56D-09 XBig12= 3.29D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.583 7.669 64.449 2.797 -1.419 58.877 121.536 22.806 123.078 8.145 -3.722 104.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT193.900S Tue Jun 6 20:25:59 2017 -100.73090 -100.72909 -18.83591 -18.79110 -10.06150 -10.05784 -9.99483 -9.96029 -9.20959 -9.20763 -7.03616 -7.03395 -7.02151 -7.02083 -7.01977 -7.01913 -1.03761 -0.97354 -0.84923 -0.77078 -0.74449 -0.67800 -0.59532 -0.52928 -0.49586 -0.47406 -0.44245 -0.42724 -0.40517 -0.39878 -0.38622 -0.35632 -0.34282 -0.30804 -0.29471 -0.29034 -0.28345 -0.27984 -0.25332 -0.10810 -0.07796 -0.01250 0.01229 0.07147 0.08191 0.08908 0.10728 0.13099 0.15173 0.19582 0.20037 0.23027 0.23156 0.24266 0.27520 0.28977 0.30634 0.32136 0.34259 0.35815 0.39027 0.40567 0.42315 0.47365 0.52642 0.56935 0.62206 0.64431 0.68393 0.68560 0.70346 0.71461 0.73367 0.77592 0.82391 0.84205 0.86407 0.87257 0.94148 0.94783 0.96959 1.00463 1.05570 1.12672 1.14571 1.26323 1.60750 1.67394 5.85064 5.87188 5.87422 5.87909 5.89276 5.89796 8.65214 8.72194 22.32843 22.44815 22.49556 22.58645 41.45793 41.50684 217.53058 217.60883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C H H H H 0.077747 0.047921 -0.192500 -0.153286 -0.382251 -0.490174 -0.290832 0.334402 0.266719 0.283354 0.249507 0.249393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl O O C C C C 0.077747 0.047921 -0.192500 -0.153286 0.167822 -0.490174 0.208069 0.334402 0.00000 6.15799754e-01 1.24781390e+00 1.60086539e+00 6.95828316e+01 7.66906690e+00 6.44490072e+01 2.79652796e+00 -1.41854093e+00 5.88768211e+01 -10.2425 -0.0039 -0.0036 -0.0023 6.7493 14.2868 100.3188 163.1513 200.3388 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 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 100.3153 163.1461 200.3384 207.6445 258.2362 320.0153 389.3728 502.7619 549.0453 638.7864 662.1410 723.8460 835.3873 890.5036 916.5086 988.5838 1035.3678 1079.7683 1120.2379 1172.3212 1206.1754 1306.1780 1337.4264 1448.7716 1474.9334 1725.6117 3038.9208 3048.2129 3122.7470 3138.1605 7.3357 13.2182 3.1634 11.7667 11.2980 2.8032 9.9317 7.8528 5.9042 5.2782 5.9058 5.8602 2.1884 4.4037 3.5960 3.2748 5.0661 1.8630 5.1930 1.1488 1.3080 1.3433 1.3289 1.0878 1.0848 12.9769 1.0638 1.0607 1.1020 1.1084 0.0435 0.2073 0.0748 0.2989 0.4439 0.1691 0.8872 1.1695 1.0486 1.2690 1.5256 1.8091 0.8998 2.0575 1.7797 1.8856 3.1997 1.2797 3.8396 0.9302 1.1212 1.3502 1.4004 1.3452 1.3904 22.7670 5.7884 5.8066 6.3317 6.4315 0.4539 5.6671 3.2659 1.0901 3.0373 0.5694 3.5354 15.1372 43.5907 6.9320 22.3823 28.8023 33.9765 78.2033 61.7283 23.0987 72.3071 20.0115 67.1506 13.8690 5.0855 15.6462 0.8766 17.7827 7.7518 258.1669 2.5140 25.9941 3.5903 10.8161 17 17 8 8 6 6 6 6 1 1 1 1 -0.09 0.01 -0.09 0.13 0.04 0.11 0.01 0.23 -0.24 -0.01 -0.26 0.26 0.00 -0.15 0.04 -0.03 -0.08 0.04 -0.07 0.17 -0.16 -0.01 -0.06 0.03 0.20 -0.31 -0.07 -0.12 -0.24 0.23 -0.33 0.26 -0.13 0.08 0.25 -0.29 -0.15 0.13 0.22 0.19 -0.27 -0.11 0.00 0.26 -0.16 0.12 0.23 -0.32 -0.09 -0.18 0.13 -0.06 -0.15 0.11 -0.11 0.07 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0.183512e+01 0.263664 0.607109 3 0.161371e+01 0.207826 0.478536 4 0.158012e+01 0.198689 0.457499 5 0.140372e+01 0.147280 0.339124 6 0.127140e+01 0.104281 0.240116 7 0.118028e+01 0.071986 0.165753 8 0.109694e+01 0.040184 0.092527 9 0.107606e+01 0.031837 0.073308 0.100000e+01 0.000000 0.000000 0.750865e+08 7.875562 18.134152 0.559903e+06 5.748113 13.235519 000074114 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5652 3.1716 4.0690 5.3913 -60.0982 -63.7422 -58.7713 4.3740 3.8105 -2.6002 0.7724 -2.8716 2.0992 4.3740 3.8105 -2.6002 -0.8277 9.8868 5.2849 -1.8332 6.8068 7.5798 3.2865 6.3398 7.4493 -0.1898 -657.8995 -457.4389 -348.5604 26.4038 15.3568 5.0053 -17.1562 5.9202 -10.0959 -187.4953 -163.3624 -137.9150 -3.6904 1.9678 0.8465 (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 -1224.8437419 3.394E-9 4.008E-4 0.0765498 0.0841864 C01 [X(C4H4Cl2O2)] -0.8145776 1.9060161 -0.4500943 -0.4565574 0.0442645 0.2641371 0.0316479 -0.0968761 -0.0268226 0.2136125 -0.0444938 -0.3379538 -0.2000235 -0.0278045 -0.1023645 -0.0290531 -0.186364 -0.1266725 -0.048347 -0.0825298 -0.637399 -1.0405021 0.5316535 -0.0439629 0.1627327 -0.7144135 0.0250027 -0.0130046 0.0395001 -0.2537754 -0.5327516 0.1654282 -0.0150675 0.2040579 -1.0102565 0.0088643 -0.0076247 0.0379447 -0.2647976 -0.1973885 0.0046648 0.0328226 0.040501 -0.1150062 0.0556653 -0.0033786 0.0316417 -0.1058186 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