Gaussian 09 GINC-KIMIK2066 CBGUSER 000012341 EM64L-G09RevD.01 22-Apr-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 99.49520000000001 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6307.inp" -scrdir="/scratch/" chk=000012341.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 000012341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 1 1 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 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 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 5 7 8 6 9 10 11 12 13 14 15 1.7821 1.4218 1.4197 1.5176 1.0961 1.0967 1.5138 1.0957 1.0958 1.0934 1.0939 1.0937 1.0951 1.095 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 3 2 2 2 5 5 7 2 2 2 6 6 9 1 1 1 3 3 11 4 4 4 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 111.5967 109.7244 109.2571 109.9186 109.3209 110.1256 108.4695 109.0074 109.7821 109.82 109.7006 109.5887 108.9306 110.815 108.061 106.7284 111.1032 110.8143 109.1771 110.9579 110.6178 110.6272 108.8175 108.8199 106.8856 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 4 4 4 3 3 3 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 7 8 6 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 -177.3052 62.8556 -56.06 179.9979 -59.8165 59.9264 60.9334 -178.9184 -57.3577 -179.2664 -59.1182 62.4424 -60.1872 59.961 -178.4784 -179.9784 -59.1047 59.1386 59.7858 -179.3405 -61.0972 -59.7641 61.1095 179.3528 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 15 15 15 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= 1711 NPrTT= 8153 LenC2= 1646 LenP2D= 5852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.41D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00462 0.00681 0.01433 0.04964 0.05425 0.05468 0.05753 0.05762 0.05886 0.05991 0.06208 0.11155 0.11460 0.13598 0.14190 0.15329 0.15972 0.16015 0.16442 0.16869 0.20934 0.22356 0.23115 0.23706 0.27577 0.31067 0.31301 0.34080 0.34150 0.34154 0.34240 0.34350 0.34419 0.34571 0.35296 0.38032 0.41648 0.44264 RFO step: Lambda=-8.29906169D-08. 1 2 3 0.00304074 0.00000550 0.00000000 0.00000466 0.00000069 0.00000069 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.56783 2.75534 2.78070 2.87033 2.11102 2.10121 2.88689 2.10462 2.10278 2.07936 2.07818 2.08848 2.08497 2.08542 1.96493 1.89456 1.92312 1.94278 1.88889 1.93116 1.88274 1.87403 1.91730 1.91217 1.93772 1.93788 1.88489 1.94901 1.83832 1.84579 1.94581 1.94081 1.93928 1.92789 1.92504 1.92928 1.89621 1.89536 1.88912 -3.04361 1.17397 -0.91402 3.13859 -1.03556 1.03233 1.28363 -2.94840 -0.77366 -2.91242 -0.86125 1.31349 -0.85303 1.19813 -2.91032 -3.13114 -1.03466 1.05387 1.05595 -3.13076 -1.04222 -1.04121 1.05527 -3.13938 -0.00004 0.00002 0.00000 0.00001 0.00006 0.00002 0.00004 0.00006 0.00006 0.00005 0.00001 0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00022 0.00003 -0.00026 -0.00001 0.00018 0.00003 0.00015 0.00019 0.00018 0.00021 -0.00004 0.00015 0.00004 0.00002 0.00025 0.00002 -0.00002 -0.00006 -0.00009 -0.00011 0.00025 0.00004 0.00031 0.00011 -0.00008 -0.00007 -0.00031 0.00011 0.00038 0.00023 -0.00037 -0.00016 -0.00011 -0.00009 -0.00016 0.00002 0.00004 0.00006 0.00015 0.00441 0.00452 0.00425 0.00021 0.00032 0.00020 -0.00022 0.00008 -0.00046 -0.00028 0.00002 -0.00053 -0.00010 0.00021 -0.00034 0.00117 0.00105 0.00114 0.00081 0.00069 0.00078 0.00129 0.00118 0.00127 -0.00015 0.00004 0.00004 0.00011 -0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00007 -0.00008 -0.00003 -0.00003 0.00012 0.00016 -0.00002 0.00012 -0.00025 0.00014 -0.00017 -0.00002 -0.00006 -0.00006 0.00007 0.00010 -0.00003 0.00007 -0.00015 -0.00010 0.00002 0.00018 -0.00004 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00008 0.00065 0.00087 0.00102 -0.00015 -0.00012 -0.00023 0.00052 0.00039 0.00048 0.00044 0.00031 0.00040 0.00017 0.00004 0.00013 0.00023 0.00017 0.00024 0.00027 0.00021 0.00028 0.00020 0.00014 0.00021 -0.00037 0.00007 -0.00022 0.00011 0.00012 0.00003 0.00017 0.00017 0.00017 0.00014 0.00003 0.00008 0.00001 0.00000 0.00037 0.00018 -0.00004 0.00006 -0.00034 0.00003 0.00009 0.00002 0.00025 0.00005 -0.00001 0.00004 -0.00034 0.00018 0.00023 0.00013 -0.00036 0.00001 -0.00015 -0.00011 -0.00022 0.00004 0.00003 0.00005 0.00022 0.00506 0.00539 0.00527 0.00005 0.00020 -0.00003 0.00030 0.00047 0.00001 0.00016 0.00033 -0.00012 0.00008 0.00025 -0.00021 0.00139 0.00122 0.00138 0.00108 0.00090 0.00106 0.00149 0.00131 0.00148 3.56746 2.75541 2.78047 2.87044 2.11114 2.10125 2.88706 2.10479 2.10294 2.07950 2.07821 2.08856 2.08498 2.08541 1.96530 1.89474 1.92308 1.94284 1.88855 1.93120 1.88283 1.87405 1.91755 1.91222 1.93771 1.93792 1.88455 1.94919 1.83855 1.84592 1.94545 1.94082 1.93913 1.92779 1.92482 1.92932 1.89624 1.89541 1.88934 -3.03855 1.17936 -0.90875 3.13865 -1.03536 1.03230 1.28392 -2.94792 -0.77364 -2.91226 -0.86092 1.31336 -0.85296 1.19838 -2.91052 -3.12975 -1.03344 1.05526 1.05703 -3.12986 -1.04115 -1.03972 1.05659 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000023 0.007937 0.003041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 5 7 8 6 9 10 11 12 13 14 15 1.888 1.4581 1.4715 1.5189 1.1171 1.1119 1.5277 1.1137 1.1127 1.1003 1.0997 1.1052 1.1033 1.1036 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 2 5 5 7 2 2 2 6 6 9 1 1 1 3 3 11 4 4 4 13 13 14 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 7 8 7 8 8 6 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 112.5824 108.5501 110.1865 111.313 108.2254 110.6476 107.8731 107.374 109.8532 109.5593 111.023 111.0323 107.9963 111.6701 105.3279 105.756 111.4868 111.2001 111.1127 110.4602 110.2967 110.5396 108.6448 108.5963 108.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 7 8 6 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 -174.3861 67.2636 -52.3693 179.8281 -59.3335 59.1482 73.5464 -168.9307 -44.3272 -166.8691 -49.3462 75.2572 -48.8753 68.6477 -166.7489 -179.4012 -59.2818 60.3826 60.5015 -179.3792 -59.7148 -59.6568 60.4626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.052935 0.000000 2.720471 1.421813 0.000000 4.320132 1.419743 2.350150 0.000000 1.782112 2.404359 1.517555 3.685811 0.000000 5.122685 2.388959 3.676259 1.513777 4.788605 0.000000 3.688904 2.061761 1.096068 2.623727 2.145927 4.004197 0.000000 2.919124 2.070433 1.096677 2.580498 2.156607 3.982373 1.779233 0.000000 5.012995 2.066243 2.606607 1.095749 4.018806 2.147210 2.399641 2.929185 0.000000 4.423199 2.066761 2.608073 1.095814 3.990093 2.145837 3.008581 2.353328 1.783414 0.000000 2.362119 3.358428 2.166400 4.505269 1.093381 5.739745 2.489531 2.507343 4.701592 4.684380 0.000000 2.344097 2.655945 2.163185 4.001943 1.093903 4.909863 2.506936 3.070139 4.242226 4.554131 1.782663 0.000000 6.115619 3.345313 4.499034 2.161460 5.741595 1.093651 4.704255 4.664465 2.493890 2.492097 6.632459 5.915270 0.000000 4.835988 2.649052 3.981575 2.158267 4.896000 1.095059 4.556909 4.193815 3.062103 2.496420 5.897183 5.068591 1.779836 0.000000 5.374841 2.649411 3.981891 2.158304 4.920517 1.094951 4.186644 4.538686 2.498067 3.061139 5.912245 4.795537 1.779775 1.759153 0.000000 6.3684217 1.2165114 1.0791054 -9.87967 -9.16053 -6.98624 -6.97238 -6.97195 -0.95973 -0.78902 -0.70075 -0.64977 -0.56135 -0.54581 -0.46007 -0.44737 -0.40915 -0.40633 -0.38023 -0.34815 -0.33729 -0.33276 -0.30811 -0.26915 -0.24572 -0.24246 -0.20619 0.01289 0.07441 0.09618 0.09884 0.11337 0.13379 0.15612 0.16948 0.17143 0.18322 0.18499 0.19526 0.20137 0.20631 0.24751 0.27058 0.27489 0.28784 0.29346 0.32000 0.33962 0.34593 0.38245 0.41956 0.46085 0.48241 0.61158 0.64962 0.71017 0.73247 0.82961 0.86020 0.86789 0.88141 0.92036 0.93591 0.97125 1.01657 1.04080 1.08525 1.09404 1.09848 1.15286 1.19792 1.21644 1.27924 1.74464 5.90953 5.91801 5.92953 8.67890 22.47582 22.52544 22.58954 22.63979 41.53881 217.55923 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 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 -100.68001 -18.76015 -9.95061 -9.94641 -9.93844 -9.87967 -9.16053 -6.98624 -6.97238 -6.97195 -0.95973 -0.78902 -0.70075 -0.64977 -0.56135 -0.54581 -0.46007 -0.44737 -0.40915 -0.40633 -0.38023 -0.34815 -0.33729 -0.33276 -0.30811 -0.26915 -0.24572 -0.24246 -0.20619 0.01289 0.07441 0.09618 0.09884 0.11337 0.13379 0.15612 0.16948 0.17143 0.18322 0.18499 0.19526 0.20137 0.20631 0.24751 0.27058 0.27489 0.28784 0.29346 0.32000 0.33962 0.34593 0.38245 0.41956 0.46085 0.48241 0.61158 0.64962 0.71017 0.73247 0.82961 0.86020 0.86789 0.88141 0.92036 0.93591 0.97125 1.01657 1.04080 1.08525 1.09404 1.09848 1.15286 1.19792 1.21644 1.27924 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0.25499 0.09954 0.01618 0.00745 -0.01509 -0.03437 -0.07089 -0.06535 -0.04821 -0.13084 -0.00209 -0.00692 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22407 0.97354 1.01243 1.08123 0.91990 1.80208 1.78568 1.80095 0.22752 0.22862 0.22773 0.91352 0.70776 0.89790 0.94998 0.58496 0.92649 1.13230 0.85945 0.94076 0.89698 0.97331 1.20428 1.27356 0.13713 0.38936 0.43220 1.17435 0.81422 0.74877 0.55186 0.81440 0.86466 0.94152 -0.01577 0.12600 0.16064 1.17434 0.81424 0.74969 0.56245 0.76068 0.93491 0.92335 0.00861 0.13088 0.15351 1.17430 0.81412 0.72991 0.77693 0.92130 0.78246 0.95297 0.16546 0.08799 0.23396 1.17419 0.81433 0.72819 0.66937 0.90069 0.90689 0.92750 0.16910 0.18233 0.21600 0.51999 0.28558 0.51852 0.27541 0.52316 0.29248 0.52238 0.28698 0.51287 0.23404 0.51156 0.21531 0.51284 0.28291 0.51194 0.25345 0.51249 0.25931 1.1227 2.9710 0.3942 3.2005 -43.3420 -44.0286 -43.9468 -4.1634 1.8545 -0.1916 0.4305 -0.2561 -0.1744 -4.1634 1.8545 -0.1916 50.0919 19.1571 -5.9597 12.9497 16.1297 -3.5713 12.0674 6.6932 -1.2545 0.2222 -1110.6349 -229.0819 -85.0099 -62.7743 15.6405 -38.3912 -2.0006 9.1908 3.0988 -223.2625 -198.0331 -56.1654 0.1644 -0.0649 -14.2268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.285958 0.000000 2.826586 1.458063 0.000000 4.531746 1.471482 2.437009 0.000000 1.888014 2.417059 1.518915 3.754400 0.000000 5.363452 2.416933 3.748574 1.527677 4.824925 0.000000 3.796326 2.120846 1.117101 2.765062 2.148575 4.129424 0.000000 2.926139 2.130919 1.111914 2.663079 2.175898 4.074643 1.801861 0.000000 5.238203 2.125736 2.697682 1.113719 4.115881 2.189727 2.554165 2.987674 0.000000 4.533913 2.121269 2.691264 1.112741 4.047460 2.189102 3.157812 2.436596 1.801202 0.000000 2.423571 3.380710 2.177670 4.596209 1.100348 5.794595 2.432613 2.590357 4.792322 4.803993 0.000000 2.429320 2.569221 2.173618 4.006549 1.099725 4.829473 2.599630 3.088806 4.343657 4.545651 1.814363 0.000000 6.336003 3.389830 4.593159 2.176134 5.799969 1.105176 4.866261 4.770420 2.538756 2.532966 6.718490 5.873929 0.000000 5.040933 2.660804 4.031680 2.172659 4.893425 1.103316 4.656958 4.280067 3.104642 2.534719 5.933341 4.900887 1.793984 0.000000 5.688534 2.673615 4.044124 2.175921 4.960290 1.103556 4.280865 4.619805 2.534082 3.106259 5.933968 4.727543 1.793633 1.788094 0.000000 6.1900927 1.1138676 1.0054299 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8153 LenC2= 1642 LenP2D= 5794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.93D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -692.570241985818 -692.605120760380 -0.034878774562 -692.684940143557 -0.079819383177 -692.686418202939 -0.001478059383 -692.691651300426 -0.005233097486 -692.691697420850 -0.000046120424 -692.691706760591 -0.000009339741 -692.691792459763 -0.000085699172 -692.691792510555 -0.000000050791 -692.691792521947 -0.000000011392 -692.691792550366 -0.000000028420 -692.691792550755 -0.000000000389 -692.691792550781 -0.000000000026 -692.691792550772 0.000000000009 -692.691792551 14 6.907143551353e+02 -2.235425624431e+03 5.526722804671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41708886e-01 1.16889185e+00 1.55105612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012837101 -0.034867173 0.013125582 -0.009371775 -0.018771275 -0.018306915 -0.012234184 0.003121878 0.000445996 0.018390066 -0.002492166 0.003176882 0.010000809 0.024096795 -0.011740922 -0.000463677 -0.005017473 -0.003971104 -0.000689233 0.013543596 -0.002605044 -0.002096257 0.002023124 0.011206634 0.003976138 0.012467562 -0.000431333 0.000224473 0.002343220 0.012261586 -0.002497306 0.004476207 0.002177496 0.001468006 0.001329839 -0.004890064 0.006265934 0.001562326 0.002680341 -0.001240215 -0.005183009 0.002951928 0.001104322 0.001366550 -0.006081063 0.034867173 0.010043167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.699800244782 -692.699819698465 -0.000019453683 -692.699819740760 -0.000000042295 -692.699819783337 -0.000000042577 -692.699819795350 -0.000000012013 -692.699819796126 -0.000000000776 -692.699819796165 -0.000000000039 -692.699819796166 -0.000000000001 -692.699819796 8 6.902375853340e+02 -2.217692803212e+03 5.441645327677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -100.677884 -18.763537 -9.957734 -9.955376 -9.945719 -9.886232 -9.156567 -6.982472 -6.968737 -6.968347 -0.935980 -0.764847 -0.695907 -0.651717 -0.558443 -0.545456 -0.454394 -0.436242 -0.401506 -0.399920 -0.378703 -0.337858 -0.337344 -0.329759 -0.309508 -0.270946 -0.245506 -0.243111 -0.207291 -0.022097 0.057918 0.085785 0.091569 0.106460 0.127644 0.149833 0.154699 0.166838 0.177580 0.182776 0.187426 0.194904 0.197238 0.245627 0.273249 0.276615 0.283348 0.293875 0.318744 0.323507 0.328146 0.380654 0.404912 0.450067 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16.529914 16.561261 34.754055 57.401999 57.408492 57.381483 57.381716 105.848185 561.695350 6.902375853340D+02 PT235.900S 2017-04-22T10:40:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C H H H H H H H H H -0.008160 -0.239317 -0.180643 -0.212678 -0.639402 -0.688601 0.194430 0.206070 0.184362 0.190647 0.253088 0.273137 0.204251 0.234611 0.228205 0.00000 -9.88623 -9.15657 -6.98247 -6.96874 -6.96835 -0.93598 -0.76485 -0.69591 -0.65172 -0.55844 -0.54546 -0.45439 -0.43624 -0.40151 -0.39992 -0.37870 -0.33786 -0.33734 -0.32976 -0.30951 -0.27095 -0.24551 -0.24311 -0.20729 -0.02210 0.05792 0.08578 0.09157 0.10646 0.12764 0.14983 0.15470 0.16684 0.17758 0.18278 0.18743 0.19490 0.19724 0.24563 0.27325 0.27662 0.28335 0.29387 0.31874 0.32351 0.32815 0.38065 0.40491 0.45007 0.46808 0.61041 0.66177 0.70863 0.73268 0.82729 0.84880 0.85348 0.87707 0.91275 0.93185 0.96114 1.00852 1.01194 1.07937 1.08253 1.08800 1.13111 1.18345 1.22341 1.26606 1.71777 5.91060 5.91811 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-0.53480 0.17558 -0.93576 0.06376 -0.27985 -0.82384 1.98317 0.16084 0.21364 -0.72808 0.04660 0.40327 0.03972 0.00577 0.00608 0.00348 0.00249 -0.04393 -0.06558 -0.05750 -0.10701 -0.00364 0.00047 0.00000 0.00006 -0.00003 -0.00007 -0.00021 -0.00036 -0.00007 -0.00001 0.00002 0.00000 0.00530 -0.00755 0.05947 -0.06394 -0.07868 -0.07062 0.03754 -0.04299 0.10389 0.03363 -0.01901 0.14078 -0.11324 0.01368 0.18295 -0.03068 -0.00226 0.00216 0.01699 -0.00636 0.04455 0.02573 -0.00609 -0.03016 0.00608 0.01975 -0.01027 0.12081 0.00887 -0.04280 0.05810 0.07459 0.06204 -0.01826 0.06297 -0.00480 -0.03893 0.06088 -0.01022 0.01861 -0.00833 0.01728 -0.00316 -0.00502 -0.07127 -0.05782 -0.15086 0.04030 0.05678 0.00530 -0.07091 -0.00783 0.10095 -0.06341 -0.24003 0.45880 0.29275 -0.10507 0.61264 0.90711 0.44122 0.07956 0.30361 0.19077 -0.56018 -0.14628 -0.00052 -0.00275 0.00083 0.00484 0.01124 0.01365 0.00754 0.00929 -0.00434 0.00097 0.00001 0.00011 0.00052 0.00016 0.00044 0.00375 0.00033 0.00004 -0.00018 -0.00003 -0.00328 -0.00158 0.00503 -0.00718 -0.02204 -0.01960 0.01315 -0.02661 0.05581 0.00962 -0.01652 0.08259 -0.09033 0.00861 0.13830 -0.04226 -0.00478 0.00657 0.07089 -0.03449 0.06526 0.43701 0.04835 -0.71282 0.30323 -0.24806 -0.34455 1.40902 -0.25870 -0.50585 0.60859 1.26821 0.74052 0.31166 0.08391 0.00517 -0.00845 0.40988 -0.04039 0.22840 0.27431 -0.26318 -0.22083 -0.21025 -0.88024 -0.24087 -0.16408 0.09676 0.10402 0.20369 0.07636 -0.91855 -0.50340 -0.36512 0.36364 -1.05123 -0.63554 0.51394 -1.03656 -1.64490 -0.92640 -0.31510 0.04409 -0.25732 0.12947 0.10159 0.00028 0.01884 0.00475 -0.02191 -0.06014 -0.07071 -0.05169 -0.12753 -0.00073 -0.00466 0.00000 0.00007 -0.00004 -0.00008 -0.00021 -0.00037 -0.00007 -0.00002 0.00002 -0.00001 0.00529 -0.00756 0.05958 -0.06438 -0.07912 -0.07112 0.03223 0.05373 -0.07358 -0.05944 -0.07624 -0.04042 -0.16000 -0.03463 -0.18643 -0.02792 0.00401 -0.00321 -0.01639 0.00134 0.04732 0.02244 -0.00586 -0.03209 -0.00002 -0.03640 0.01013 -0.10948 0.00756 -0.03489 -0.05214 -0.03011 0.10413 -0.00601 -0.06659 0.01248 0.06130 0.04736 0.00559 0.02055 -0.00211 -0.01366 -0.01171 -0.00881 -0.07075 -0.06449 -0.15229 0.02868 0.04853 -0.05122 0.08238 0.07313 -0.05218 -0.02662 -0.19560 0.43642 -0.19130 -0.30887 -1.08334 0.25180 -0.46089 -0.02292 0.20703 0.16593 -0.57059 -0.14879 -0.00134 -0.00257 0.00167 0.00519 0.01181 0.01334 0.00780 0.00920 -0.00451 0.00101 0.00001 0.00011 0.00058 0.00036 0.00043 0.00374 0.00038 0.00014 0.00002 0.00014 -0.00395 -0.00326 0.00600 -0.00696 -0.02293 -0.01978 0.01012 0.03595 -0.03073 -0.03422 -0.04341 -0.01793 -0.12012 -0.02008 -0.14286 -0.03747 0.01046 -0.00334 -0.07060 0.00271 0.06420 0.41224 0.07325 -0.80916 0.20037 -0.54557 -0.07020 -1.18307 0.63337 -0.61653 -0.52030 -0.71686 1.30095 0.30650 0.03530 -0.05478 0.23581 0.38310 -0.08730 0.18756 0.19644 0.31383 -0.03364 -0.21333 -0.90739 -0.24322 -0.17018 0.05494 -0.01163 0.15078 0.15789 -0.89999 -0.58009 -0.37241 0.28059 -1.04411 0.39026 0.78460 1.90410 -0.55403 0.82060 0.16736 0.27966 -0.17373 0.18678 0.10045 0.01209 0.00301 -0.01811 -0.02661 -0.06568 -0.06582 -0.05612 -0.12575 -0.00042 -0.00522 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22405 0.97385 1.01258 1.08089 0.92851 1.80069 1.78798 1.79879 0.22798 0.22896 0.22820 0.89165 0.73036 0.86678 0.95024 0.68497 0.90748 1.13241 0.85936 0.94643 0.91596 0.95783 1.20530 1.24361 0.16666 0.40453 0.43384 1.17441 0.81425 0.74783 0.57072 0.79675 0.86032 0.93268 -0.01418 0.12274 0.16537 1.17444 0.81426 0.74817 0.58938 0.74216 0.92885 0.90295 0.02081 0.13650 0.15221 1.17444 0.81410 0.73346 0.78182 0.90630 0.77009 0.91643 0.15011 0.12081 0.21340 1.17423 0.81436 0.72725 0.67911 0.89470 0.90247 0.91957 0.16990 0.18454 0.20931 0.51039 0.29790 0.51015 0.27885 0.51516 0.29964 0.51481 0.29121 0.50944 0.24221 0.50680 0.21743 0.50822 0.28970 0.50827 0.25666 0.50885 0.26357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C H H H H H H H H H -0.067775 -0.265944 -0.170908 -0.209734 -0.580958 -0.675431 0.191703 0.211003 0.185205 0.193979 0.248354 0.275767 0.202086 0.235069 0.227583 0.00000 5.75779702e-01 1.18958203e+00 9.03941118e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4635 3.0236 0.2298 3.3670 -44.2302 -43.8190 -43.9991 -4.5727 2.7433 0.1451 -0.2141 0.1971 0.0170 -4.5727 2.7433 0.1451 61.5591 18.4307 -12.5578 14.7501 16.3624 -7.5729 14.2814 5.6851 -3.4008 0.1787 -1210.3087 -226.2094 -98.8148 -70.3727 42.6844 -44.5810 5.6134 31.4887 10.9535 -236.1691 -215.2520 -57.9499 1.8649 7.3849 -14.4183 0 -692.6998198 6.909E-9 3.533E-5 -0.1591618,0.1465381,0.0126237,-3.3996714,2.0395993,0.1078499 C01 [X(C4H9Cl1O1)] 0.5757797 1.189582 0.0903941 @ 0.000001358 0.000035599 -0.000029088 0.000041265 0.000025328 -0.000012934 -0.000011012 -0.000066222 0.000018116 -0.000044675 -0.000078029 -0.000038385 0.000002003 -0.000095215 0.000020795 0.000007568 -0.000062836 -0.000061258 -0.000022702 0.000058335 -0.000038151 0.000009495 0.000009744 0.000022986 0.000017244 0.000055588 0.000020729 0.000001924 0.000022015 0.000060290 -0.000011270 0.000058073 0.000007067 -0.000002085 0.000010759 -0.000013143 0.000021643 0.000004358 0.000022784 -0.000014846 0.000001532 0.000018088 0.000004091 0.000020972 0.000002104 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000012341 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 99.49520000000001 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11677.inp" -scrdir="/scratch/" chk=000012341-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 000012341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 1 1 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 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| 0.000092 0.000038 0.042806 0.017194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.167759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 290.5908615039 86 192 86 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.285958 0.000000 2.826586 1.458062 0.000000 4.531745 1.471483 2.437009 0.000000 1.888014 2.417059 1.518915 3.754401 0.000000 5.363452 2.416934 3.748574 1.527678 4.824926 0.000000 3.796327 2.120846 1.117102 2.765062 2.148575 4.129424 0.000000 2.926138 2.130919 1.111913 2.663079 2.175898 4.074643 1.801861 0.000000 5.238203 2.125736 2.697682 1.113719 4.115882 2.189727 2.554166 2.987674 0.000000 4.533913 2.121269 2.691264 1.112741 4.047460 2.189102 3.157812 2.436596 1.801202 0.000000 2.423571 3.380709 2.177671 4.596209 1.100348 5.794595 2.432613 2.590357 4.792322 4.803993 0.000000 2.429320 2.569221 2.173618 4.006549 1.099726 4.829474 2.599631 3.088806 4.343658 4.545651 1.814364 0.000000 6.336003 3.389831 4.593159 2.176135 5.799970 1.105176 4.866262 4.770421 2.538756 2.532967 6.718490 5.873930 0.000000 5.040932 2.660804 4.031680 2.172659 4.893425 1.103316 4.656958 4.280067 3.104641 2.534719 5.933341 4.900887 1.793985 0.000000 5.688534 2.673616 4.044124 2.175921 4.960291 1.103556 4.280865 4.619805 2.534081 3.106259 5.933969 4.727543 1.793633 1.788095 0.000000 C4H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/rA:15ClOCCCCHHHHHHHHH/rB:;s2;s2;s1s3;s4;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 6.1900919 1.1138676 1.0054299 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= 1711 NPrTT= 8153 LenC2= 1642 LenP2D= 5794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.93D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -692.586106453103 -692.615149025921 -0.029042572818 -692.691147045351 -0.075998019429 -692.693323518604 -0.002176473253 -692.699685355997 -0.006361837394 -692.699778732891 -0.000093376894 -692.699788940290 -0.000010207398 -692.699818490097 -0.000029549807 -692.699818514420 -0.000000024324 -692.699818535238 -0.000000020817 -692.699818569637 -0.000000034399 -692.699818570676 -0.000000001039 -692.699818570689 -0.000000000013 -692.699818570692 -0.000000000003 -692.699818571 14 6.902375486628e+02 -2.217692703695e+03 5.441644749579e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7930566. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.44D-15 2.08D-09 XBig12= 5.45D+01 3.32D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.44D-15 2.08D-09 XBig12= 3.75D+00 4.04D-01. 45 vectors produced by pass 2 Test12= 3.44D-15 2.08D-09 XBig12= 1.61D-02 2.15D-02. 45 vectors produced by pass 3 Test12= 3.44D-15 2.08D-09 XBig12= 2.87D-06 3.77D-04. 19 vectors produced by pass 4 Test12= 3.44D-15 2.08D-09 XBig12= 1.08D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 3.44D-15 2.08D-09 XBig12= 6.15D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 202 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.547 -2.545 57.263 -0.689 2.494 45.087 85.067 -10.691 93.792 -2.434 6.358 70.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT171.900S 2017-04-22T10:40:59.000+02:00 -100.67789 -18.76354 -9.95774 -9.95538 -9.94572 -9.88623 -9.15657 -6.98247 -6.96874 -6.96835 -0.93598 -0.76485 -0.69591 -0.65172 -0.55844 -0.54546 -0.45440 -0.43624 -0.40151 -0.39992 -0.37870 -0.33786 -0.33735 -0.32976 -0.30951 -0.27095 -0.24550 -0.24311 -0.20729 -0.02210 0.05792 0.08578 0.09157 0.10646 0.12764 0.14983 0.15470 0.16683 0.17758 0.18277 0.18743 0.19490 0.19724 0.24562 0.27324 0.27663 0.28334 0.29388 0.31874 0.32351 0.32814 0.38061 0.40491 0.45007 0.46807 0.61042 0.66177 0.70860 0.73265 0.82730 0.84880 0.85349 0.87706 0.91275 0.93184 0.96113 1.00852 1.01195 1.07937 1.08253 1.08800 1.13111 1.18345 1.22341 1.26605 1.71777 5.91058 5.91810 5.93109 8.65781 22.45421 22.51347 22.58070 22.62768 41.52130 217.52966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C H H H H H H H H H -0.067791 -0.265933 -0.170999 -0.209709 -0.580934 -0.675420 0.191731 0.211022 0.185200 0.193964 0.248363 0.275775 0.202083 0.235064 0.227584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O C C C C -0.067791 -0.265933 0.231753 0.169454 -0.056795 -0.010688 0.00000 -6.80498628e-01 1.10800147e+00 -2.53476466e-01 6.55470455e+01 -2.54489958e+00 5.72625237e+01 -6.88568501e-01 2.49407946e+00 4.50874755e+01 -17.9155 -5.4776 0.0036 0.0038 0.0046 9.3618 54.4950 60.4494 135.7356 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 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 54.4308 60.2943 135.7294 182.6116 230.3911 284.3603 408.2988 459.1548 609.1285 778.5692 817.2821 904.5734 957.6046 1008.2838 1055.2560 1095.5121 1119.9922 1136.3610 1174.9042 1225.0485 1252.8897 1296.6466 1338.6875 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