Gaussian 09 GINC-KIMIK2133 CBGUSER 000069359 EM64L-G09RevD.01 3-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 139.5376 0 1 AuxInfo=1/0/N:7,6,1,4,5,3,2/E:(4,5)/CRV:4.1,5.1/rA:12ClSOO1O1CCHHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27721.inp" -scrdir="/scratch/" chk=000069359.chk nprocshared=8 mem=31GB #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 000069359 1 2 3 4 5 6 7 8 9 10 11 12 35 32 16 16 16 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 6 6 6 7 7 7 2 3 4 5 6 7 8 9 10 11 12 2.0477 1.6326 1.4488 1.4487 1.4197 1.5138 1.0949 1.095 1.0936 1.095 1.0951 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 1 1 1 3 3 4 2 3 3 3 7 7 8 6 6 6 10 10 11 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 7 8 9 8 9 9 10 11 12 11 12 12 105.1515 104.6768 104.6752 109.38 109.3769 122.1097 118.7429 109.0034 109.5651 109.416 109.883 110.0775 108.8827 110.9497 110.6134 110.6188 108.8294 108.8315 106.8839 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 1 4 5 2 2 2 3 3 3 8 8 8 9 9 9 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 8 9 10 11 12 10 11 12 10 11 12 171.9268 59.9946 -76.1441 179.9987 -59.7268 59.577 -179.9743 -59.094 59.1391 59.9472 -179.1725 -60.9394 -59.9603 60.92 179.1531 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 55 100 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= 1830 NPrTT= 8675 LenC2= 1722 LenP2D= 5725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.17D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00498 0.00862 0.05296 0.05619 0.05931 0.06060 0.08063 0.09770 0.11911 0.12466 0.13276 0.14551 0.16057 0.16095 0.16588 0.19096 0.21505 0.23330 0.26556 0.28680 0.31597 0.34146 0.34256 0.34311 0.34483 0.34859 0.41652 0.50737 0.96006 RFO step: Lambda=-8.07141468D-08. 1 2 0.00053060 0.00000023 0.00000056 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4.56571 3.45757 3.03660 3.01795 2.82355 2.89559 2.09002 2.08785 2.09005 2.08233 2.08271 1.72661 1.85599 1.91602 1.93415 1.84718 2.14005 2.00137 1.80898 1.89832 1.91425 1.95224 1.95835 1.92730 1.89230 1.93974 1.93866 1.89590 1.89377 1.90243 1.14879 -0.79501 3.13178 3.07747 -1.12619 0.98323 3.12132 -1.07929 1.04201 1.07921 -3.12141 -1.00010 -1.09793 0.98464 3.10594 -0.00008 0.00010 -0.00006 -0.00006 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00040 0.00075 -0.00007 -0.00012 0.00004 0.00001 -0.00005 -0.00004 0.00001 0.00002 0.00000 -0.00010 -0.00010 0.00002 -0.00001 -0.00004 0.00017 -0.00006 -0.00012 0.00004 -0.00021 0.00021 0.00016 -0.00009 -0.00008 0.00002 0.00009 -0.00001 0.00008 -0.00010 -0.00100 -0.00084 -0.00103 0.00018 0.00038 0.00016 0.00036 0.00031 0.00025 0.00028 0.00023 0.00018 0.00012 0.00007 0.00001 -0.00034 0.00005 -0.00005 -0.00004 0.00006 -0.00015 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00007 0.00019 -0.00016 -0.00005 0.00012 -0.00008 0.00003 0.00021 -0.00008 -0.00005 -0.00003 0.00009 -0.00010 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00006 0.00030 0.00018 0.00029 0.00003 0.00002 -0.00003 0.00008 0.00006 0.00002 0.00021 0.00020 0.00015 -0.00074 0.00080 -0.00013 -0.00017 0.00010 -0.00014 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00016 0.00009 0.00018 -0.00020 0.00013 0.00007 -0.00020 0.00007 0.00000 0.00013 0.00011 -0.00012 0.00001 -0.00007 0.00008 -0.00002 0.00009 -0.00008 -0.00098 -0.00083 -0.00097 0.00047 0.00056 0.00045 0.00039 0.00032 0.00022 0.00036 0.00029 0.00019 0.00033 0.00026 0.00016 4.56496 3.45837 3.03647 3.01779 2.82364 2.89546 2.09003 2.08788 2.09005 2.08235 2.08271 1.72654 1.85582 1.91610 1.93433 1.84698 2.14018 2.00143 1.80878 1.89839 1.91425 1.95237 1.95847 1.92717 1.89231 1.93967 1.93874 1.89588 1.89386 1.90234 1.14780 -0.79584 3.13080 3.07794 -1.12563 0.98368 3.12171 -1.07897 1.04223 1.07957 -3.12111 -0.99991 -1.09760 0.98490 3.10611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000029 0.001876 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.997539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 6 6 6 7 7 7 2 3 4 5 6 7 8 9 10 11 12 2.4161 1.8297 1.6069 1.597 1.4942 1.5323 1.106 1.1048 1.106 1.1019 1.1021 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 1 1 1 3 3 4 2 3 3 3 7 7 8 6 6 6 10 10 11 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 7 8 9 8 9 9 10 11 12 11 12 12 98.9272 106.3402 109.7796 110.8186 105.8356 122.6158 114.6699 103.6471 108.7656 109.6784 111.855 112.2053 110.426 108.4207 111.1389 111.0772 108.6271 108.5052 109.0009 -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 = 0.0|-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 1 4 5 2 2 2 3 3 3 8 8 8 9 9 2 2 2 3 3 3 6 6 6 6 6 6 6 6 3 3 3 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 8 9 10 11 12 10 11 12 10 11 65.8206 -45.5507 179.4375 176.3258 -64.5259 56.3351 178.8387 -61.839 59.7028 61.8342 -178.8435 -57.3016 -62.9067 56.4157 -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 0 139.5376 AuxInfo=1/0/N:7,6,1,4,5,3,2/E:(4,5)/CRV:4.1,5.1/rA:12ClSOO1O1CCHHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.047688 0.000000 2.933576 1.632576 0.000000 2.791993 1.448765 2.516731 0.000000 2.791899 1.448672 2.516610 2.535499 0.000000 4.295722 2.628691 1.419707 3.087650 3.227931 0.000000 5.254590 3.933539 2.388882 4.458804 4.536959 1.513792 0.000000 4.606840 2.869964 2.062886 2.775069 3.669831 1.094911 2.148908 0.000000 4.710037 2.866526 2.061092 3.449039 2.952513 1.094983 2.151421 1.781523 0.000000 6.260553 4.772650 3.345117 5.141855 5.273444 2.161315 1.093578 2.497097 2.500139 0.000000 5.327622 4.210917 2.648791 5.029863 4.601238 2.158174 1.094991 3.062903 2.501998 1.779855 0.000000 5.235744 4.211313 2.649255 4.597638 5.083589 2.158297 1.095064 2.499299 3.064817 1.779938 1.759170 0.000000 3.3868420 1.1086724 1.0195212 -9.98754 -9.91444 -9.22388 -7.99234 -7.05054 -7.03523 -7.03472 -6.01104 -6.00963 -6.00888 -1.15853 -1.02360 -1.02197 -0.83469 -0.74682 -0.64684 -0.57228 -0.55018 -0.50055 -0.47727 -0.44868 -0.40983 -0.39822 -0.36168 -0.35994 -0.34198 -0.33323 -0.32405 -0.31599 -0.30318 -0.29104 -0.28233 -0.14516 -0.04676 0.00474 0.07030 0.07652 0.08953 0.09767 0.15094 0.15124 0.17005 0.17309 0.23385 0.25207 0.26108 0.26381 0.31688 0.38327 0.43085 0.43795 0.47240 0.50685 0.55651 0.56266 0.57329 0.57886 0.61069 0.67860 0.69882 0.72249 0.72493 0.77344 0.79808 0.80356 0.85022 0.91097 0.94348 1.00079 1.04538 1.07213 1.07796 1.22107 1.39093 1.48111 1.59729 4.96316 5.01379 5.03438 5.82865 5.82925 5.86752 7.08901 8.51484 22.45595 22.59665 41.41967 41.43487 41.47903 191.31049 217.37633 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 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 -100.74190 -88.39099 -18.84059 -18.80862 -18.80857 -9.98754 -9.91444 -9.22388 -7.99234 -7.05054 -7.03523 -7.03472 -6.01104 -6.00963 -6.00888 -1.15853 -1.02360 -1.02197 -0.83469 -0.74682 -0.64684 -0.57228 -0.55018 -0.50055 -0.47727 -0.44868 -0.40983 -0.39822 -0.36168 -0.35994 -0.34198 -0.33323 -0.32405 -0.31599 -0.30318 -0.29104 -0.28233 -0.14516 -0.04676 0.00474 0.07030 0.07652 0.08953 0.09767 0.15094 0.15124 0.17005 0.17309 0.23385 0.25207 0.26108 0.26381 0.31688 0.38327 0.43085 0.43795 0.47240 0.50685 0.55651 0.56266 0.57329 0.57886 0.61069 0.67860 0.69882 0.72249 0.72493 0.77344 0.79808 0.80356 0.85022 0.91097 0.94348 1.00079 1.04538 1.07213 1.07796 1.22107 1.39093 1.48111 1.59729 4.96316 5.01379 5.03438 5.82865 5.82925 5.86752 7.08901 8.51484 22.45595 22.59665 41.41967 41.43487 41.47903 191.31049 217.37633 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00000 -0.00137 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00293 -0.00088 0.00032 0.03008 0.00997 -0.01094 -0.00805 0.01382 -0.00516 0.00048 -0.00033 0.00221 0.00019 -0.00010 0.00008 0.00001 -0.00089 0.00047 -0.00002 0.00008 -0.00002 -0.00002 -0.00644 0.00185 -0.00152 -0.00090 -0.00061 0.00034 -0.00012 0.00025 -0.00046 -0.00012 0.00091 0.00234 -0.00015 0.00096 -0.00037 0.00356 -0.00913 0.00141 -0.01620 -0.00136 0.01088 0.00508 -0.00681 0.00367 -0.00195 -0.00575 0.00096 0.00015 -0.00657 -0.01654 0.01085 -0.00692 0.00608 0.00015 -0.00335 0.00249 -0.00174 0.00001 -0.00125 0.00032 0.00157 0.00022 -0.00127 0.00214 0.00143 -0.00325 -0.00101 0.00006 0.00001 0.00278 0.00551 0.11075 -0.00005 -0.00003 0.00018 -0.00004 0.00011 -0.00459 -1.51517 0.67119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32921 0.00001 -0.00390 -0.00011 0.00001 0.00000 0.00001 -0.00003 0.00870 -0.00262 0.00094 0.09025 0.03001 -0.03304 -0.02433 0.04186 -0.01570 0.00144 -0.00099 0.00670 0.00057 -0.00031 0.00023 0.00003 -0.00267 0.00141 -0.00007 0.00026 -0.00005 -0.00005 -0.01966 0.00591 -0.00450 -0.00262 -0.00181 0.00106 -0.00051 0.00075 -0.00139 -0.00034 0.00264 0.00696 -0.00042 0.00288 -0.00110 0.01048 -0.02674 0.00412 -0.04698 -0.00394 0.03174 0.01430 -0.02047 0.01065 -0.00573 -0.01678 0.00261 0.00041 -0.01863 -0.04682 0.03110 -0.01966 0.01739 0.00070 -0.01003 0.00739 -0.00586 0.00006 -0.00393 0.00105 0.00472 0.00066 -0.00424 0.00578 0.00562 -0.01279 -0.00396 0.00025 0.00004 0.01050 0.02234 0.45515 -0.00016 -0.00011 0.00037 -0.00008 0.00025 0.00486 1.83636 0.01159 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.53660 -0.00019 0.00681 0.00019 -0.00002 0.00001 -0.00005 0.00023 -0.01855 0.00559 -0.00200 -0.20005 -0.06731 0.07509 0.05565 -0.09663 0.03676 -0.00336 0.00229 -0.01544 -0.00122 0.00070 -0.00052 -0.00009 0.00598 -0.00308 0.00016 -0.00070 0.00014 0.00009 0.04679 -0.01631 0.00932 0.00518 0.00382 -0.00263 0.00247 -0.00169 0.00308 0.00061 -0.00490 -0.01507 0.00072 -0.00632 0.00230 -0.02162 0.05329 -0.00822 0.08937 0.00745 -0.06209 -0.02269 0.04612 -0.02039 0.01161 0.03273 -0.00315 -0.00054 0.03103 0.07728 -0.05516 0.03319 -0.03052 -0.00396 0.02215 -0.01562 0.01926 -0.00037 0.01044 -0.00303 -0.01062 -0.00156 0.01373 -0.00653 -0.02708 0.06181 0.01914 -0.00124 -0.00023 -0.04801 -0.11967 -2.60443 0.00124 0.00079 -0.00362 0.00081 -0.00266 0.00068 -1.36667 -0.00294 0.00004 -0.00010 0.00000 0.00000 0.00001 0.00002 0.57390 0.00051 0.00665 0.00020 -0.00001 -0.00001 0.00012 -0.00053 -0.03155 0.00975 -0.00354 -0.31604 -0.10359 0.11207 0.08234 -0.13839 0.05012 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74391 1.22391 0.97482 1.01167 1.10950 0.89080 1.79215 1.79203 1.80324 0.22803 0.22766 0.22685 0.78867 0.78954 0.93460 0.76173 0.72416 0.96158 0.74100 1.22745 0.97538 1.00659 1.19196 0.38409 1.79772 1.79848 1.80118 0.20862 0.20834 0.20709 0.71915 0.72537 0.76484 0.49827 0.49605 0.25335 1.13237 0.85931 0.94056 0.94203 0.93445 1.16091 1.35178 0.16376 0.42424 0.49536 1.13262 0.85893 0.97065 1.00365 1.21837 1.15175 1.01058 0.44281 0.38040 0.29040 1.13263 0.85892 0.97191 1.00083 1.21294 1.15058 1.01502 0.43519 0.37859 0.29154 1.17434 0.81427 0.75145 0.58491 0.75358 0.87076 0.99691 0.00431 0.10295 0.17496 1.17418 0.81436 0.72830 0.67316 0.87212 0.91573 0.94939 0.12671 0.17548 0.22755 0.51730 0.23875 0.51848 0.24482 0.50885 0.26472 0.51092 0.24829 0.51078 0.24879 3.7341 0.3274 0.1407 3.7510 -50.6503 -57.6283 -60.8265 -3.3990 -0.0022 0.1909 5.7180 -1.2600 -4.4581 -3.3990 -0.0022 0.1909 64.4311 -23.6722 -1.1467 18.7421 -6.0376 0.4898 23.7243 -2.2577 -0.4671 0.1254 -1030.8484 -287.1722 -185.3612 43.6469 2.0462 47.9296 -0.1273 1.7586 -1.9612 -223.8860 -217.6905 -80.3954 -1.0964 0.9063 12.4957 0 0 0 0 0 0 0 0 0 0 0 0 139.5376 AuxInfo=1/0/N:7,6,4,5,3,2;1/E:(3,4);/CRV:3.1,4.1,6.3;/rA:12Cl0S3OO1O1CCHHHHH/rB:;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.416068 0.000000 3.249160 1.829668 0.000000 3.256385 1.606900 2.831906 0.000000 3.316530 1.597031 2.737318 2.810532 0.000000 3.589500 2.803981 1.494156 3.223416 4.089395 0.000000 4.890586 4.096836 2.379233 4.629890 5.104895 1.532281 0.000000 2.984016 3.032232 2.125780 3.518009 4.401200 1.105990 2.198368 0.000000 4.028645 2.974115 2.136580 2.806764 4.380566 1.104845 2.201858 1.815711 0.000000 5.473412 4.936050 3.353810 5.258022 6.088687 2.154570 1.106008 2.529428 2.540985 0.000000 5.603961 4.356510 2.639015 4.796961 5.184113 2.186307 1.101922 3.114752 2.539486 1.793330 0.000000 4.908573 4.385504 2.619722 5.232939 5.187527 2.185682 1.102123 2.539284 3.116254 1.792122 1.794358 0.000000 2.0725390 1.1696101 0.9474510 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= 93 93 93 93 93 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 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 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 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 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 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= 1830 NPrTT= 8675 LenC2= 1701 LenP2D= 5568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 8.07D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1161.71160592565 -1161.50574079302 0.205865132624 -1161.97098710993 -0.465246316905 -1161.92326455739 0.047722552534 -1162.18052124166 -0.257256684266 -1162.21248703273 -0.031965791068 -1162.22234449649 -0.009857463763 -1162.22468792799 -0.002343431502 -1162.22482228309 -0.000134355094 -1162.22482505723 -0.000002774139 -1162.22490025908 -0.000075201854 -1162.22490040501 -0.000000145930 -1162.22490037695 0.000000028058 -1162.22490041686 -0.000000039907 -1162.22490042415 -0.000000007294 -1162.22490042424 -0.000000000087 -1162.22490042430 -0.000000000063 -1162.22490042429 0.000000000011 -1162.22490042430 -0.000000000007 -1162.22490042 19 1.160296904588e+03 -3.770287346062e+03 9.388324121937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 4160749568 MDV= 4149860507 LenX= 4149860507 LenY= 4149850850 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46909160e+00 1.28818245e-01 5.53652726e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 16 8 8 8 6 6 1 1 1 1 1 -0.048056977 0.079991886 0.002436439 0.023449963 0.044137610 -0.001123404 0.036769028 0.072358832 -0.007412492 -0.016322910 -0.084594516 0.148482667 -0.028573102 -0.081049526 -0.146933670 0.031698770 -0.030180417 0.005173468 -0.004171322 0.012350704 -0.001943336 -0.000688206 -0.005039501 0.006963527 -0.000054270 -0.006663886 -0.005945095 0.003675214 -0.005552295 0.000761648 0.001282304 0.001507019 -0.005753229 0.000991507 0.002734090 0.005293475 0.148482667 0.046752750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.31701629930 -1162.31703134578 -0.000015046478 -1162.31700315237 0.000028193411 -1162.31703303980 -0.000029887432 -1162.31703472593 -0.000001686129 -1162.31703476964 -0.000000043715 -1162.31703477618 -0.000000006540 -1162.31703478356 -0.000000007378 -1162.31703478358 -0.000000000017 -1162.31703478359 -0.000000000017 -1162.31703478 10 1.158622203020e+03 -3.689039879064e+03 8.998846358662e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 4160749568 MDV= 4149860507 LenX= 4149860507 LenY= 4149850850 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= 4656 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 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 -100.718109 -88.358467 -18.858411 -18.843356 -18.841924 -9.991789 -9.925924 -9.195108 -7.948577 -7.021642 -7.007579 -7.007149 -5.968779 -5.967139 -5.965380 -1.052690 -0.970458 -0.956944 -0.754595 -0.727028 -0.649406 -0.588056 -0.514686 -0.478321 -0.464506 -0.452835 -0.403051 -0.392157 -0.361630 -0.358786 -0.319415 -0.314320 -0.311495 -0.305389 -0.294372 -0.287122 -0.281995 -0.219024 -0.135214 -0.077194 -0.015376 0.035939 0.081217 0.087240 0.138048 0.140196 0.163772 0.164918 0.234066 0.246414 0.255679 0.262916 0.294603 0.351070 0.404839 0.416584 0.449814 0.502404 0.545865 0.573246 0.589349 0.597997 0.623046 0.680397 0.691857 0.698838 0.711612 0.727551 0.800640 0.812839 0.830368 0.893989 0.932975 0.949554 1.047636 1.050816 1.081154 1.206552 1.300027 1.339991 1.554365 4.957375 4.978665 5.013657 5.853661 5.862263 5.884859 7.084877 8.518281 22.444300 22.580701 41.327554 41.336254 41.409469 191.282026 217.369173 137.017410 121.098533 29.117919 29.117669 29.118007 15.959451 15.956615 21.400294 18.408050 20.480783 20.499256 20.499904 17.469492 17.476225 17.479880 2.641261 2.707710 2.905621 2.988365 1.845946 2.999576 1.710795 2.048387 1.987957 2.503768 1.446488 1.803235 1.460274 1.435439 1.358073 2.302365 2.326672 2.373509 2.347808 2.183863 2.403836 2.430665 3.270325 3.395207 3.287483 3.013997 2.111599 1.091852 1.298740 1.039133 1.198546 1.165460 1.246538 1.427007 1.392719 1.256781 1.196527 2.185944 2.777152 2.830395 2.912502 2.696553 2.759888 2.995423 2.727933 2.682369 2.659429 2.639896 3.087663 2.971317 3.031406 2.768485 2.651171 3.027552 2.836527 2.854676 2.858356 3.125801 3.070789 2.535019 2.599180 2.686417 2.821702 4.846728 4.693713 5.039101 13.822780 13.832734 13.884901 16.512601 16.516993 16.535712 29.603107 34.688185 57.405185 57.381971 105.858127 105.857427 105.849440 495.080184 561.562257 1.158622203020D+03 PT884.500S Sat Jun 3 12:54:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O C C H H H H H 0.015136 0.995076 -0.404765 -0.460172 -0.448136 -0.228451 -0.656980 0.243947 0.236700 0.226425 0.240792 0.240429 0.00000 -9.99179 -9.92592 -9.19511 -7.94858 -7.02164 -7.00758 -7.00715 -5.96878 -5.96714 -5.96538 -1.05269 -0.97046 -0.95694 -0.75459 -0.72703 -0.64941 -0.58806 -0.51469 -0.47832 -0.46451 -0.45283 -0.40305 -0.39216 -0.36163 -0.35879 -0.31942 -0.31432 -0.31150 -0.30539 -0.29437 -0.28712 -0.28200 -0.21902 -0.13521 -0.07719 -0.01538 0.03594 0.08122 0.08724 0.13805 0.14020 0.16377 0.16492 0.23407 0.24641 0.25568 0.26292 0.29460 0.35107 0.40484 0.41658 0.44981 0.50240 0.54587 0.57325 0.58935 0.59800 0.62305 0.68040 0.69186 0.69884 0.71161 0.72755 0.80064 0.81284 0.83037 0.89399 0.93298 0.94955 1.04764 1.05082 1.08115 1.20655 1.30003 1.33999 1.55437 4.95738 4.97867 5.01366 5.85366 5.86226 5.88486 7.08488 8.51828 22.44430 22.58070 41.32755 41.33625 41.40947 191.28203 217.36917 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 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 -100.71811 -88.35847 -18.85841 -18.84336 -18.84192 -9.99179 -9.92592 -9.19511 -7.94858 -7.02164 -7.00758 -7.00715 -5.96878 -5.96714 -5.96538 -1.05269 -0.97046 -0.95694 -0.75459 -0.72703 -0.64941 -0.58806 -0.51469 -0.47832 -0.46451 -0.45283 -0.40305 -0.39216 -0.36163 -0.35879 -0.31942 -0.31432 -0.31150 -0.30539 -0.29437 -0.28712 -0.28200 -0.21902 -0.13521 -0.07719 -0.01538 0.03594 0.08122 0.08724 0.13805 0.14020 0.16377 0.16492 0.23407 0.24641 0.25568 0.26292 0.29460 0.35107 0.40484 0.41658 0.44981 0.50240 0.54587 0.57325 0.58935 0.59800 0.62305 0.68040 0.69186 0.69884 0.71161 0.72755 0.80064 0.81284 0.83037 0.89399 0.93298 0.94955 1.04764 1.05082 1.08115 1.20655 1.30003 1.33999 1.55437 4.95738 4.97867 5.01366 5.85366 5.86226 5.88486 7.08488 8.51828 22.44430 22.58070 41.32755 41.33625 41.40947 191.28203 217.36917 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11686 0.00000 -0.00071 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00129 -0.00003 0.00012 0.03215 0.01251 -0.01129 -0.00417 -0.00323 -0.00694 -0.00161 0.00291 0.00061 0.00024 0.00017 -0.00022 0.00067 -0.00084 0.00109 -0.00018 0.00006 -0.00038 0.00000 -0.00305 0.00196 -0.00095 0.00013 0.00148 0.00197 -0.00125 0.00020 -0.00165 -0.00058 0.00027 -0.00364 0.00065 -0.00102 -0.00344 0.00514 -0.00660 -0.00012 -0.00066 0.00964 -0.00999 0.02007 0.00713 0.00584 -0.00333 0.00320 0.00062 -0.00404 -0.00456 0.00376 0.01050 -0.00465 -0.00499 0.00750 -0.00660 -0.00555 -0.00398 0.00241 0.00093 0.00381 0.00010 0.00068 0.00208 -0.00299 -0.00019 0.00058 0.00018 0.00003 0.00054 0.00280 0.00410 0.11083 0.00016 -0.00013 0.00006 0.00007 0.00028 -0.00387 -1.51510 0.67119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32928 0.00001 -0.00202 0.00023 -0.00002 0.00000 0.00000 0.00000 0.00385 -0.00009 0.00036 0.09671 0.03766 -0.03404 -0.01259 -0.00977 -0.02102 -0.00488 0.00883 0.00186 0.00073 0.00051 -0.00067 0.00200 -0.00249 0.00325 -0.00053 0.00017 -0.00114 0.00001 -0.00923 0.00600 -0.00295 0.00043 0.00440 0.00579 -0.00370 0.00057 -0.00476 -0.00160 0.00080 -0.01066 0.00186 -0.00304 -0.01009 0.01502 -0.01927 -0.00035 -0.00189 0.02821 -0.02918 0.05845 0.02064 0.01691 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0.21006 0.16309 0.18635 -0.05122 0.01188 -0.04174 -0.00196 -0.01519 0.03362 -0.04706 -0.03911 -0.10395 -0.13818 0.00037 -0.01368 0.00016 -0.00853 -0.00812 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74389 1.22395 0.97471 1.01273 1.09519 0.93272 1.80071 1.79570 1.78876 0.22861 0.22924 0.23016 0.88442 0.81646 0.72153 0.99728 0.90254 0.78367 0.74116 1.22721 0.97898 1.00514 1.19438 0.52747 1.79529 1.79601 1.79649 0.20978 0.20906 0.20956 0.66913 0.68703 0.68558 0.43059 0.34362 0.41848 1.13278 0.85894 0.97610 0.96206 0.89208 1.26770 1.12580 0.26626 0.48376 0.39746 1.13294 0.85878 0.99339 1.01126 1.21893 0.84404 1.17311 0.48023 0.27516 0.45425 1.13295 0.85874 0.99755 1.01065 1.10632 1.20470 0.92293 0.41535 0.45694 0.32023 1.17446 0.81423 0.75530 0.61503 0.78130 0.97234 0.81863 0.03975 0.17980 0.09746 1.17422 0.81438 0.72846 0.68674 0.85039 0.93690 0.92974 0.11876 0.20961 0.19721 0.50959 0.24311 0.51116 0.24118 0.50356 0.26981 0.50739 0.24826 0.50693 0.24574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O C C H H H H H -0.162255 1.075059 -0.362936 -0.442077 -0.426349 -0.248310 -0.646405 0.247300 0.247655 0.226636 0.244356 0.247326 0.00000 1.71401585e+00 4.27924201e-02 4.09698241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3566 0.1088 1.0413 4.4806 -52.1655 -59.7906 -59.5116 -0.1975 0.5718 1.1823 4.9904 -2.6347 -2.3557 -0.1975 0.5718 1.1823 60.5520 11.9122 -4.2079 17.5453 0.5768 2.1979 19.4126 -0.4247 -4.7092 -0.8146 -951.1635 -298.7289 -371.8600 -9.8304 24.4743 -23.9302 -48.7199 19.0802 -43.8297 -214.2067 -234.5024 -105.5165 -15.7678 9.7700 -7.1363 0 -1162.3170348 3.941E-9 4.468E-5 3.710262,-1.9588431,-1.7514189,-0.1468433,0.425111,0.8789877 C01 [X(C2H5Cl1O3S1)] 1.7140159 0.0427924 0.4096982 @ 0.000050466 -0.000065376 -0.000007435 -0.000150676 -0.000039026 0.000067460 0.000048207 0.000059225 -0.000048673 -0.000018365 0.000057028 -0.000010218 0.000025379 0.000011297 0.000081141 0.000095310 0.000015842 0.000013468 -0.000047724 0.000003316 -0.000005558 0.000010904 -0.000032265 0.000009332 -0.000005485 -0.000010969 -0.000015337 0.000009830 -0.000014649 -0.000036066 -0.000017231 0.000012951 -0.000035204 -0.000000615 0.000002627 -0.000012908 139.5376 AuxInfo=1/0/N:7,6,4,5,3,2;1/E:(3,4);/CRV:3.1,4.1,6.3;/rA:12Cl0S3OO1O1CCHHHHH/rB:;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000069359 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H5ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.5376 0 1 AuxInfo=1/0/N:7,6,4,5,3,2;1/E:(3,4);/CRV:3.1,4.1,6.3;/rA:12Cl0S3OO1O1CCHHHHH/rB:;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31590.inp" -scrdir="/scratch/" chk=000069359-Freq.chk nprocshared=8 mem=31GB #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 000069359 1 2 3 4 5 6 7 8 9 10 11 12 35 32 16 16 16 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.000374 0.000100 0.067604 0.027110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.2160023429 96 212 96 37 37 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 0 139.5376 AuxInfo=1/0/N:7,6,4,5,3,2;1/E:(3,4);/CRV:3.1,4.1,6.3;/rA:12Cl0S3OO1O1CCHHHHH/rB:;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.416068 0.000000 3.249161 1.829669 0.000000 3.256386 1.606900 2.831906 0.000000 3.316530 1.597031 2.737318 2.810532 0.000000 3.589500 2.803981 1.494156 3.223415 4.089394 0.000000 4.890587 4.096837 2.379233 4.629890 5.104896 1.532282 0.000000 2.984017 3.032232 2.125780 3.518008 4.401200 1.105989 2.198368 0.000000 4.028645 2.974115 2.136581 2.806764 4.380566 1.104846 2.201858 1.815711 0.000000 5.473412 4.936050 3.353809 5.258021 6.088686 2.154570 1.106007 2.529428 2.540985 0.000000 5.603961 4.356510 2.639015 4.796960 5.184113 2.186306 1.101922 3.114752 2.539486 1.793330 0.000000 4.908573 4.385505 2.619721 5.232939 5.187527 2.185682 1.102123 2.539284 3.116254 1.792121 1.794357 0.000000 C2H5ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 139.5376 AuxInfo=1/0/N:7,6,4,5,3,2;1/E:(3,4);/CRV:3.1,4.1,6.3;/rA:12Cl0S3OO1O1CCHHHHH/rB:;s2;s2;s2;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;; 2.0725392 1.1696100 0.9474510 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= 1830 NPrTT= 8675 LenC2= 1701 LenP2D= 5568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 8.07D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1161.78746924198 -1161.94572371411 -0.158254472130 -1160.15268382424 1.793039889873 -1161.89476222617 -1.742078401931 -1161.98861384096 -0.093851614792 -1162.02749509428 -0.038881253313 -1162.12307781449 -0.095582720216 -1162.25161580424 -0.128537989750 -1162.28297595776 -0.031360153515 -1162.31494806837 -0.031972110611 -1162.31677559217 -0.001827523795 -1162.31693488431 -0.000159292141 -1162.31693888965 -0.000004005347 -1162.31703728786 -0.000098398205 -1162.31703718874 0.000000099116 -1162.31703663912 0.000000549626 -1162.31703744882 -0.000000809707 -1162.31703744721 0.000000001617 -1162.31703746978 -0.000000022573 -1162.31703747024 -0.000000000459 -1162.31703747090 -0.000000000658 -1162.31703747094 -0.000000000044 -1162.31703747094 0.000000000000 -1162.31703747094 -0.000000000004 -1162.31703747 24 1.158622168933e+03 -3.689039925574e+03 8.998847168272e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808572. IVT= 47722 IEndB= 47722 NGot= 4160749568 MDV= 4149860351 LenX= 4149860351 LenY= 4149850694 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= 4656 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= 4160749348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11768885. 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= 4656 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= 5.60D-15 2.56D-09 XBig12= 5.49D+02 1.38D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.60D-15 2.56D-09 XBig12= 3.54D+02 4.85D+00. 36 vectors produced by pass 2 Test12= 5.60D-15 2.56D-09 XBig12= 3.10D+00 3.64D-01. 36 vectors produced by pass 3 Test12= 5.60D-15 2.56D-09 XBig12= 4.15D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 5.60D-15 2.56D-09 XBig12= 1.35D-06 1.68D-04. 6 vectors produced by pass 5 Test12= 5.60D-15 2.56D-09 XBig12= 8.11D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 5.60D-15 2.56D-09 XBig12= 2.06D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 180 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.123 -2.235 80.952 2.922 0.174 57.724 201.619 -21.578 284.331 9.430 0.596 183.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT136.300S Sat Jun 3 12:55:14 2017 -100.71810 -88.35847 -18.85841 -18.84336 -18.84192 -9.99179 -9.92592 -9.19510 -7.94858 -7.02164 -7.00757 -7.00714 -5.96878 -5.96714 -5.96538 -1.05269 -0.97046 -0.95694 -0.75459 -0.72703 -0.64941 -0.58806 -0.51468 -0.47832 -0.46451 -0.45284 -0.40305 -0.39216 -0.36163 -0.35879 -0.31942 -0.31432 -0.31149 -0.30539 -0.29437 -0.28712 -0.28198 -0.21903 -0.13521 -0.07719 -0.01537 0.03594 0.08122 0.08724 0.13804 0.14020 0.16377 0.16492 0.23408 0.24642 0.25568 0.26293 0.29462 0.35107 0.40486 0.41658 0.44983 0.50240 0.54588 0.57327 0.58935 0.59803 0.62303 0.68039 0.69188 0.69885 0.71162 0.72758 0.80064 0.81283 0.83035 0.89395 0.93297 0.94956 1.04764 1.05082 1.08115 1.20655 1.30002 1.33999 1.55436 4.95737 4.97868 5.01364 5.85367 5.86227 5.88485 7.08487 8.51829 22.44430 22.58071 41.32756 41.33625 41.40947 191.28203 217.36918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O C C H H H H H -0.162239 1.074995 -0.362947 -0.442076 -0.426347 -0.248199 -0.646420 0.247283 0.247629 0.226638 0.244362 0.247320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl S O O O C C -0.162239 1.074995 -0.362947 -0.442076 -0.426347 0.246713 0.071900 0.00000 1.67767186e+00 4.40814212e-01 3.14238465e-01 9.21230142e+01 -2.23472608e+00 8.09520513e+01 2.92150291e+00 1.74132652e-01 5.77241287e+01 -0.0009 0.0002 0.0022 7.6188 12.0767 13.5272 55.1552 71.5809 119.6738 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 55.0408 71.5046 119.6675 174.7349 181.4859 232.0988 244.8449 261.2852 313.4117 402.4168 412.5324 571.1536 801.9781 824.9714 860.7355 988.1806 997.9858 1091.6852 1134.0459 1242.5194 1339.4414 1389.7945 1448.8934 1475.7731 1485.3988 2998.0987 3002.6396 3075.2685 3097.7484 3124.0473 3.9256 2.0775 6.2858 8.5838 7.5749 1.7804 3.8143 4.6684 6.0554 9.1724 20.8375 9.3989 3.4786 1.0874 16.2476 3.7538 5.4065 2.2573 1.4047 1.1437 1.2550 1.1951 1.0398 1.0517 1.0754 1.0406 1.0509 1.1093 1.0968 1.1029 0.0070 0.0063 0.0530 0.1544 0.1470 0.0565 0.1347 0.1878 0.3504 0.8752 2.0894 1.8065 1.3182 0.4360 7.0922 2.1597 3.1726 1.5850 1.0644 1.0404 1.3266 1.3600 1.2860 1.3496 1.3979 5.5109 5.5826 6.1809 6.2011 6.3421 0.0982 2.6691 2.0412 0.8497 1.9611 0.6731 0.1178 5.3889 9.6858 40.7112 88.4572 75.8506 14.4423 6.4406 76.2613 62.3480 22.0995 49.8232 7.5754 1.0518 3.9668 9.6991 15.3343 13.6455 23.1228 7.7244 16.6109 6.2944 13.7535 21.1407 17 16 8 8 8 6 6 1 1 1 1 1 0.16 0.02 -0.02 -0.03 -0.05 0.02 0.00 -0.13 0.09 -0.15 -0.04 0.02 -0.03 0.00 -0.02 -0.03 -0.06 0.06 -0.10 0.28 -0.13 -0.21 -0.13 0.21 0.18 -0.16 0.01 -0.12 0.33 -0.14 0.09 0.36 -0.31 -0.31 0.42 -0.07 -0.06 0.00 -0.04 0.01 0.03 0.00 -0.01 0.07 -0.04 0.07 0.06 0.01 0.00 -0.01 0.03 0.06 -0.20 0.12 0.01 0.02 -0.02 0.05 -0.22 0.46 0.14 -0.50 -0.02 0.06 -0.20 0.12 0.00 0.04 -0.41 -0.07 0.37 0.13 0.14 0.00 -0.03 -0.01 -0.04 -0.04 -0.07 0.05 -0.18 0.28 -0.03 -0.03 -0.26 -0.05 0.12 -0.19 0.01 -0.01 -0.08 0.11 0.25 -0.24 -0.01 0.01 -0.35 -0.06 -0.04 -0.23 0.08 0.44 -0.02 0.13 0.24 0.11 0.19 0.29 0.14 0.05 0.12 -0.05 -0.03 -0.05 -0.14 0.25 -0.11 -0.16 0.15 -0.01 0.27 -0.41 0.00 -0.09 0.05 -0.02 -0.11 -0.08 -0.03 0.03 0.09 0.10 -0.16 -0.05 -0.07 0.03 -0.43 0.12 -0.36 -0.15 -0.31 0.00 0.19 0.09 -0.08 0.02 0.16 0.03 0.01 -0.13 0.12 -0.32 -0.08 -0.02 0.38 -0.04 -0.02 -0.12 -0.01 -0.02 -0.14 -0.08 0.07 0.11 0.10 -0.19 -0.20 -0.16 -0.05 -0.08 -0.05 -0.17 0.40 0.12 0.38 0.20 0.31 0.10 -0.04 0.04 -0.02 0.09 -0.01 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.09 -0.06 -0.02 0.06 -0.07 -0.01 -0.02 -0.07 0.06 -0.06 -0.02 -0.01 -0.02 -0.08 0.14 0.01 -0.14 0.03 -0.14 0.46 -0.36 0.21 0.04 0.40 -0.28 -0.46 -0.21 -0.07 0.20 -0.02 -0.01 -0.02 0.01 0.05 -0.15 0.03 0.03 -0.17 -0.02 0.03 -0.12 0.05 0.00 0.02 -0.07 0.05 0.03 0.02 -0.05 0.01 -0.21 0.00 0.15 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