Gaussian 09 GINC-KIMIK2028 CBGUSER 000255137 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1921999999999 0 1 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6551.inp" -scrdir="/scratch/" chk=000255137.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255137 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 12 15 8 11 5 6 16 17 7 18 19 8 20 21 10 22 23 9 11 24 25 26 27 28 12 13 14 29 15 30 31 1.7304 1.7237 1.2084 1.214 1.5329 1.5316 1.1078 1.1101 1.5353 1.1075 1.1067 1.5028 1.1072 1.1209 1.5269 1.1077 1.108 1.5285 1.5081 1.1159 1.1108 1.0958 1.0961 1.0958 1.4658 1.3724 1.4354 1.0823 1.3695 1.082 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 2 2 6 8 8 8 11 11 24 7 7 7 26 26 27 3 3 9 1 1 11 12 12 14 13 13 15 1 1 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 9 9 11 24 25 24 25 25 26 27 28 27 28 28 9 12 12 11 13 13 14 29 29 15 30 30 14 31 31 92.9933 111.4168 110.3964 110.3516 109.8008 109.4662 105.2251 111.2774 110.0042 110.1776 109.7338 109.7969 105.7009 112.2137 110.6984 110.3715 110.9247 107.9986 104.3107 111.6875 109.9129 109.8252 109.747 109.7146 105.7833 124.6318 119.0053 116.3476 115.5518 107.9503 108.7257 109.4868 109.8929 104.6591 111.663 111.6 111.1518 107.3844 107.4311 107.3805 123.3341 120.5715 116.0938 117.471 110.4631 132.0658 112.8009 125.1369 122.0621 113.1425 122.0897 124.7677 110.6 121.8189 127.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 2 2 2 6 6 6 8 8 24 24 25 25 3 3 9 9 1 1 11 11 12 12 29 29 13 13 30 30 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 13 14 31 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 2 9 2 9 2 9 26 27 28 26 27 28 26 27 28 11 24 25 11 24 25 3 12 3 12 3 12 1 13 1 13 14 29 14 29 15 30 15 30 1 31 1 31 179.9798 -0.1191 0.086 -179.9852 -179.7862 58.3846 -57.7579 -57.5061 -179.3353 64.5222 58.391 -63.4383 -179.5808 -176.0646 59.4158 -55.5556 61.3125 -63.2071 -178.1785 -53.7301 -178.2497 66.7789 -179.9475 57.9935 -57.9906 -57.9613 179.9796 63.9956 57.8038 -64.2552 179.7607 9.782 -168.7718 134.1762 -44.3776 -112.091 69.3552 -60.1625 60.0384 179.8846 61.9919 -177.8072 -57.961 177.817 -61.9822 57.864 130.2131 7.2872 -105.7109 -51.1475 -174.0734 72.9285 6.0576 -174.2132 128.1668 -52.104 -117.4068 62.3224 -0.2149 179.9099 -179.9522 0.1726 0.1209 -179.812 -179.9973 0.0698 -0.0587 -179.985 179.8765 -0.0498 -0.0323 -179.9558 179.8917 -0.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 6791 LenP2D= 21697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.56D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00300 0.00313 0.00340 0.00382 0.00407 0.00643 0.01314 0.01717 0.01945 0.02112 0.02235 0.02779 0.03462 0.03484 0.03541 0.03746 0.03788 0.03989 0.04314 0.04785 0.04796 0.04813 0.05169 0.05492 0.05553 0.05677 0.06109 0.08327 0.08365 0.08404 0.09239 0.09982 0.12204 0.12218 0.12249 0.13137 0.13233 0.14723 0.15890 0.15963 0.15999 0.16034 0.16045 0.16789 0.20169 0.21855 0.21931 0.22038 0.22318 0.22490 0.23312 0.24878 0.25542 0.26284 0.26524 0.29000 0.29108 0.29411 0.29658 0.29921 0.30460 0.31478 0.31892 0.32231 0.32568 0.32730 0.32793 0.32834 0.32852 0.32889 0.32941 0.33077 0.33562 0.34114 0.34149 0.34172 0.34717 0.35759 0.36148 0.36222 0.37663 0.41322 0.47805 0.49616 0.82320 0.98263 RFO step: Lambda=-1.49903482D-07. 1 2 3 0.00156430 0.00000206 0.00000000 0.00000142 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.43126 3.36980 2.38012 2.39875 2.91843 2.90961 2.09151 2.09312 2.92136 2.09798 2.09894 2.87646 2.10204 2.09858 2.91705 2.09590 2.09589 2.91835 2.92068 2.08186 2.08386 2.09117 2.09082 2.08902 2.76890 2.64487 2.70932 2.06562 2.63020 2.06384 2.05841 1.56498 1.96212 1.92057 1.91568 1.90843 1.90531 1.84819 1.96940 1.91272 1.91408 1.90538 1.90432 1.85436 1.99905 1.92563 1.94750 1.87322 1.88290 1.82599 1.97171 1.90508 1.90391 1.91311 1.91230 1.85399 2.15410 2.10450 2.02444 1.93444 1.89635 1.92063 1.93532 1.85445 1.92269 1.93854 1.93701 1.94531 1.87796 1.88072 1.88150 2.09922 2.13778 2.04604 2.07686 1.93797 2.26800 1.98209 2.13859 2.16164 1.97257 2.15995 2.15066 1.96714 2.07708 2.23896 -3.12199 -0.00611 0.00774 -3.13264 3.13629 1.00915 -1.02013 -1.01520 3.14084 1.11157 1.01207 -1.11507 3.13884 3.13268 1.01703 -1.00500 0.99411 -1.12154 3.13962 -1.02039 -3.13604 1.12512 -3.13032 1.01974 -0.99907 -0.99905 -3.13217 1.13220 1.02060 -1.11252 -3.13134 -0.17270 2.95039 1.97152 -1.18858 -2.35268 0.77041 -1.04531 1.04308 3.14044 1.08331 -3.11149 -1.01412 3.11134 -1.08345 1.01391 1.68624 -0.44441 -2.55086 -1.43741 2.71512 0.60868 1.70421 -1.41933 -2.47125 0.68840 -0.38204 2.77761 0.08588 -3.02440 -3.07419 0.09871 0.00320 -3.09502 3.11546 0.01723 0.00270 -3.13597 3.10026 -0.03840 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0.00049 -0.00058 -0.00052 -0.00054 -0.00055 -0.00049 -0.00051 -0.00053 -0.00047 -0.00049 -0.00116 -0.00108 -0.00149 -0.00142 -0.00123 -0.00116 -0.00017 -0.00019 -0.00018 -0.00023 -0.00025 -0.00024 -0.00021 -0.00023 -0.00022 0.00061 0.00063 0.00056 0.00054 0.00056 0.00049 -0.00336 -0.00217 -0.00364 -0.00245 -0.00290 -0.00171 0.00118 0.00210 -0.00003 0.00089 -0.00004 0.00031 -0.00090 -0.00055 0.00025 0.00004 -0.00011 -0.00031 -0.00034 -0.00037 -0.00013 -0.00017 3.43139 3.36969 2.38003 2.39879 2.91845 2.90970 2.09149 2.09312 2.92135 2.09797 2.09894 2.87644 2.10206 2.09851 2.91709 2.09589 2.09588 2.91888 2.92019 2.08187 2.08377 2.09118 2.09081 2.08902 2.76891 2.64479 2.70933 2.06562 2.63021 2.06384 2.05841 1.56495 1.96212 1.92048 1.91572 1.90844 1.90533 1.84822 1.96939 1.91273 1.91406 1.90541 1.90431 1.85437 1.99900 1.92548 1.94738 1.87307 1.88326 1.82613 1.97168 1.90507 1.90393 1.91308 1.91233 1.85400 2.15429 2.10449 2.02425 1.93346 1.89641 1.92042 1.93577 1.85499 1.92282 1.93852 1.93699 1.94535 1.87797 1.88073 1.88150 2.09920 2.13790 2.04592 2.07697 1.93795 2.26789 1.98212 2.13856 2.16162 1.97252 2.15993 2.15074 1.96720 2.07716 2.23882 -3.12135 -0.00623 0.00800 -3.13236 3.13637 1.00919 -1.02009 -1.01517 3.14083 1.11156 1.01210 -1.11508 3.13882 3.13277 1.01747 -1.00456 0.99432 -1.12099 3.14017 -1.02024 -3.13555 1.12561 -3.13090 1.01922 -0.99961 -0.99960 -3.13266 1.13169 1.02007 -1.11299 -3.13182 -0.17386 2.94930 1.97002 -1.19000 -2.35391 0.76925 -1.04549 1.04288 3.14026 1.08308 -3.11174 -1.01436 3.11113 -1.08369 1.01369 1.68685 -0.44378 -2.55029 -1.43687 2.71568 0.60917 1.70085 -1.42150 -2.47488 0.68594 -0.38493 2.77590 0.08706 -3.02230 -3.07422 0.09960 0.00316 -3.09472 3.11455 0.01667 0.00294 -3.13593 3.10016 -0.03872 -0.00783 3.13238 3.13106 -0.01192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000020 0.008822 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.705633e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 12 15 8 11 5 6 16 17 7 18 19 8 20 21 10 22 23 9 11 24 25 26 27 28 12 13 14 29 15 30 31 1.8157 1.7832 1.2595 1.2694 1.5444 1.5397 1.1068 1.1076 1.5459 1.1102 1.1107 1.5222 1.1124 1.1105 1.5436 1.1091 1.1091 1.5443 1.5456 1.1017 1.1027 1.1066 1.1064 1.1055 1.4652 1.3996 1.4337 1.0931 1.3918 1.0921 1.0893 -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 = 0.0001|-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 = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 22 2 2 6 8 8 8 11 11 24 7 7 7 26 26 27 3 3 9 1 1 11 12 12 14 13 13 15 1 1 14 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 9 9 11 24 25 24 25 25 26 27 28 27 28 28 9 12 12 11 13 13 14 29 29 15 30 30 14 31 31 89.6667 112.4214 110.0408 109.7605 109.345 109.1659 105.8936 112.8383 109.5906 109.6688 109.1701 109.1096 106.2472 114.5371 110.3304 111.5837 107.3276 107.8824 104.6212 112.9704 109.1533 109.0859 109.6129 109.5668 106.226 123.4207 120.579 115.9918 110.8355 108.6528 110.0441 110.8858 106.2519 110.1619 111.0704 110.9824 111.4583 107.5992 107.7575 107.8018 120.2765 122.4858 117.2292 118.9956 111.0374 129.9468 113.5652 122.532 123.8527 113.0199 123.7562 123.2237 112.7086 119.0082 128.2832 -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|-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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 15 15 12 12 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 2 2 2 6 6 6 8 8 24 24 25 25 3 3 9 9 1 1 11 11 12 12 29 29 13 13 30 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 13 14 31 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 22 23 10 22 23 10 22 23 2 9 2 9 2 9 26 27 28 26 27 28 26 27 28 11 24 25 11 24 25 3 12 3 12 3 12 1 13 1 13 14 29 14 29 15 30 15 30 1 31 1 -178.8769 -0.3503 0.4432 -179.4873 179.6961 57.8198 -58.4491 -58.1666 179.9571 63.6882 57.9873 -63.8889 179.8421 179.4893 58.2714 -57.5821 56.9586 -64.2593 179.8872 -58.4641 -179.682 64.4645 -179.3542 58.4271 -57.2427 -57.2412 -179.4599 64.8703 58.4762 -63.7426 -179.4124 -9.8949 169.0447 112.9596 -68.1008 -134.7986 44.1411 -59.892 59.764 179.9342 62.0689 -178.2751 -58.1049 178.2667 -62.0773 58.0929 96.6145 -25.463 -146.1532 -82.3575 155.565 34.8748 97.6443 -81.3215 -141.592 39.4422 -21.889 159.1451 4.9207 -173.2853 -176.1381 5.6559 0.1835 -177.3319 178.5024 0.987 0.1545 -179.678 177.6321 -2.2004 -0.4293 179.4933 179.4042 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.205721 0.000000 2.922887 3.861622 0.000000 7.115795 2.808060 4.279653 0.000000 7.751813 4.319007 4.937265 1.532878 0.000000 5.622298 2.404674 2.871005 1.531594 2.531808 0.000000 9.251693 5.211910 6.395829 2.532760 1.535293 3.895902 0.000000 5.301173 1.208379 2.860617 2.518810 3.873756 1.502767 5.050659 0.000000 4.113400 2.363805 2.400101 3.913432 5.103937 2.575535 6.415301 1.528474 0.000000 10.077618 6.656215 7.309613 3.893614 2.534038 5.065813 1.526948 6.369711 7.636478 0.000000 2.735524 3.531227 1.214016 4.566784 5.470010 3.076552 6.910687 2.568889 1.508122 7.954718 0.000000 1.730436 4.748059 2.330780 6.002627 6.878419 4.496403 8.341486 3.892880 2.523412 9.345341 1.465793 0.000000 2.556995 5.281970 3.643713 6.880629 7.875893 5.411684 9.302213 4.584181 3.067002 10.377280 2.593717 1.372354 0.000000 2.551046 6.688483 4.638894 8.222780 9.133007 6.724649 10.595435 5.980730 4.477318 11.599848 3.779782 2.338895 1.435381 0.000000 1.723747 7.206873 4.455972 8.452658 9.202394 6.932635 10.702681 6.397114 4.994863 11.588881 3.919829 2.505441 2.341122 1.369459 0.000000 7.732871 2.848211 5.026321 1.107826 2.181894 2.173155 2.767660 2.784859 4.152599 4.192187 5.087499 6.454776 7.157733 8.546954 8.931352 0.000000 7.407037 2.634013 4.527866 1.110056 2.183000 2.170520 2.774893 2.721642 4.217725 4.196439 4.861088 6.315372 7.211515 8.556336 8.770938 1.762213 0.000000 7.389531 4.691019 4.590582 2.176672 1.107537 2.768801 2.175326 4.147908 5.267827 2.765672 5.342133 6.733441 7.861375 9.036252 8.947110 3.098799 2.545100 0.000000 7.705932 4.816178 5.074456 2.178257 1.106698 2.766182 2.175508 4.187585 5.210691 2.765075 5.541194 6.855684 7.803964 9.018323 9.094364 2.553927 3.101210 1.764882 0.000000 5.547530 3.189548 3.094917 2.184154 2.787257 1.107236 4.211043 2.161662 2.749436 5.212472 3.182078 4.441023 5.280095 6.544678 6.771556 2.543182 3.097178 3.120024 2.561464 0.000000 5.092501 3.058231 2.205394 2.190302 2.757214 1.120899 4.193093 2.134406 2.893274 5.179033 2.834772 4.260319 5.383490 6.581882 6.574158 3.107497 2.565980 2.525470 3.067550 1.759526 0.000000 9.733375 5.238177 6.917359 2.764602 2.177715 4.189069 1.107660 5.190439 6.564865 2.168266 7.265336 8.672291 9.509012 10.848584 11.083819 2.536546 3.098424 3.093687 2.541434 4.404299 4.736362 0.000000 9.482760 5.123881 6.568641 2.763361 2.176865 4.189956 1.108027 5.158276 6.609763 2.168127 7.113271 8.574528 9.555137 10.862192 10.961527 3.085910 2.541941 2.538082 3.093046 4.750074 4.402871 1.767002 0.000000 4.393548 2.462008 3.153407 4.669155 5.989672 3.497518 7.201764 2.152398 1.115909 8.505820 2.154647 2.741253 2.919235 4.315231 5.014111 4.809542 4.788721 6.176818 6.189517 3.797826 3.825360 7.296002 7.285000 0.000000 4.446247 2.988608 3.100683 4.226187 5.332348 2.932820 6.641405 2.158795 1.110846 7.817562 2.156036 2.819864 3.061720 4.450233 5.114920 4.262614 4.747955 5.637078 5.228515 2.702550 3.452575 6.664104 6.988947 1.762566 0.000000 10.094844 7.024993 7.452994 4.226471 2.805473 5.232188 2.183484 6.607467 7.754611 1.095775 8.053670 9.379801 10.373393 11.561641 11.556136 4.428194 4.769029 3.129922 2.583099 5.144200 5.397944 2.538316 3.092274 8.691907 7.794078 0.000000 9.852282 6.938820 7.129358 4.224375 2.803680 5.231562 2.182930 6.580843 7.791243 1.096077 7.915465 9.288185 10.414308 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74104 1.22734 0.97775 1.00687 1.09909 0.83412 1.79270 1.80058 1.80410 0.21079 0.20954 0.20930 0.63860 0.74036 0.78126 0.29727 0.52745 0.71877 1.13246 0.85921 0.97570 0.84188 1.32667 1.10279 0.97477 0.40563 0.23171 0.31021 1.13244 0.85922 0.97244 0.84802 1.27499 1.13515 0.99851 0.37760 0.28713 0.30349 1.17426 0.81422 0.72184 0.62222 0.85314 0.88889 0.92596 0.05062 0.10894 0.22130 1.17429 0.81423 0.72461 0.60798 0.86864 0.87968 0.91283 0.04699 0.13061 0.18711 1.17422 0.81413 0.72377 0.64082 0.88206 0.90020 0.91790 0.06233 0.15231 0.23915 1.17429 0.81427 0.72489 0.59980 0.86220 0.88183 0.91664 0.06821 0.11728 0.19818 1.17460 0.81376 0.79115 0.34208 0.91459 0.86624 0.69298 0.04315 0.05110 0.12691 1.17420 0.81401 0.72472 0.70065 0.89426 0.90564 0.91928 0.14284 0.17439 0.21405 1.17423 0.81433 0.72631 0.67320 0.90713 0.89117 0.92074 0.20036 0.17075 0.23227 1.17451 0.81377 0.79350 0.24932 0.91016 0.86169 0.74181 -0.05337 0.05866 0.12993 1.17430 0.81382 0.74391 0.68619 0.92580 0.85526 0.86973 -0.02649 0.02646 0.23536 1.17436 0.81403 0.75372 0.53530 0.90173 0.91645 0.81062 0.01644 0.15847 0.18661 1.17438 0.81415 0.75729 0.45296 0.92002 0.88305 0.82627 0.10617 0.02736 0.19780 1.17435 0.81413 0.76254 0.62470 0.89743 0.91978 0.82653 0.13698 0.14794 0.23101 0.51356 0.28360 0.51040 0.26917 0.51419 0.29381 0.51542 0.29974 0.50954 0.26047 0.49295 0.21824 0.51481 0.28895 0.51452 0.28566 0.49978 0.22967 0.50066 0.24221 0.51530 0.27277 0.51500 0.27107 0.51569 0.26556 0.51642 0.21254 0.51562 0.22794 0.50964 0.20733 -3.3548 0.4038 -2.8768 4.4377 -78.9015 -105.0376 -97.2997 3.4142 2.8882 3.5716 14.8447 -11.2913 -3.5534 3.4142 2.8882 3.5716 -118.3281 -40.0615 33.2978 -26.0609 -2.8976 -5.9147 6.4820 -24.4453 1.6135 -3.1433 -7429.9535 -976.6957 -255.6550 -83.4261 58.3589 124.5820 4.6194 -71.0811 -15.6921 -1458.1410 -1401.7162 -194.9225 39.4234 -22.0886 57.3802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282596 0.000000 3.073111 4.331197 0.000000 6.632798 2.884187 4.897224 0.000000 7.686266 4.412515 5.680536 1.544365 0.000000 5.751494 2.452595 3.620818 1.539699 2.563131 0.000000 8.755311 5.335188 7.055440 2.574534 1.545918 3.946279 0.000000 4.960512 1.259508 3.344424 2.575696 3.940984 1.522160 5.149810 0.000000 4.252571 2.439329 2.445054 3.970225 5.157531 2.600435 6.502956 1.544323 0.000000 9.911868 6.800667 8.040043 3.954897 2.575896 5.138972 1.543637 6.484825 7.730549 0.000000 2.832519 3.332016 1.269364 4.579601 5.659123 3.325160 6.972037 2.543937 1.545559 8.139475 0.000000 1.815744 3.600025 2.399189 5.321169 6.543452 4.331003 7.684865 3.295440 2.570609 8.950869 1.465239 0.000000 2.660899 3.320342 3.722347 5.597777 6.992749 4.812221 7.986769 3.512054 3.088135 9.376382 2.596019 1.399607 0.000000 2.652058 4.552997 4.748986 6.741355 8.113464 6.104668 8.984765 4.871911 4.503989 10.374756 3.798579 2.370421 1.433710 0.000000 1.783223 5.486398 4.595375 7.298769 8.530681 6.610947 9.435820 5.568109 5.058813 10.725106 3.964894 2.537547 2.356573 1.391843 0.000000 7.274040 2.748613 5.667977 1.106781 2.186670 2.173621 2.813740 2.806205 4.303913 4.257389 5.164708 5.816605 5.862600 7.014508 7.750141 0.000000 6.149509 2.880042 4.887791 1.107629 2.183705 2.171937 2.808300 2.815160 4.199378 4.245385 4.519379 4.996539 5.197318 6.179244 6.687485 1.767268 0.000000 7.324338 4.878479 5.258602 2.183436 1.110205 2.793472 2.179354 4.225737 5.232869 2.796660 5.463525 6.387985 7.026264 8.096652 8.333804 3.101819 2.543618 0.000000 8.301101 4.806723 5.999935 2.184822 1.110709 2.799864 2.178942 4.225484 5.324057 2.805618 6.017064 7.057066 7.539985 8.759490 9.218009 2.547434 3.101201 1.776579 0.000000 6.533179 3.097041 4.081468 2.190454 2.808226 1.112353 4.252707 2.136088 2.890858 5.276697 3.880682 5.054835 5.561325 6.925704 7.461676 2.547409 3.099731 3.129194 2.585598 0.000000 5.248696 3.213316 2.891188 2.204973 2.821612 1.110519 4.266420 2.142040 2.718379 5.283525 2.957334 4.078341 4.850355 6.075798 6.348951 3.110012 2.564019 2.594415 3.142362 1.759040 0.000000 9.261729 5.271302 7.617531 2.803239 2.178317 4.236665 1.109102 5.275288 6.718657 2.182262 7.377790 8.046338 8.186197 9.204372 9.801952 2.586947 3.132989 3.093113 2.528778 4.446538 4.800025 0.000000 8.390060 5.323890 7.044750 2.792850 2.177440 4.226230 1.109099 5.265954 6.638991 2.181666 6.927077 7.457595 7.704127 8.563961 8.965249 3.122254 2.569330 2.536114 3.092382 4.779128 4.457299 1.774163 0.000000 4.489883 2.580702 3.267576 4.730807 6.026741 3.483498 7.299848 2.164925 1.101671 8.595194 2.194647 2.736993 2.843965 4.237757 4.991115 4.859042 4.932058 6.214953 6.163539 3.691348 3.773178 7.391224 7.425031 0.000000 4.939391 3.268630 2.527751 4.222985 5.169189 2.706336 6.626497 2.183648 1.102731 7.710612 2.135116 3.430695 4.122307 5.513775 5.954732 4.601780 4.671447 5.189255 5.132941 2.606015 2.708357 6.878738 6.915564 1.807525 0.000000 10.433527 7.102092 8.310675 4.284924 2.844913 5.304559 2.199006 6.704051 7.886900 1.106602 8.434724 9.373129 9.830346 10.924204 11.315613 4.489883 4.815798 3.158401 2.621773 5.207288 5.504301 2.549634 3.108907 8.735757 7.731979 0.000000 9.660742 7.139200 7.783498 4.276021 2.842482 5.294088 2.197748 6.694440 7.816505 1.106413 8.038657 8.867244 9.427688 10.384438 10.591996 4.818319 4.465165 2.609751 3.170785 5.493945 5.204125 3.108395 2.547582 8.762321 7.762915 1.785806 0.000000 10.711852 7.525455 9.013098 4.771816 3.538716 6.077954 2.203037 7.343322 8.659620 1.105463 9.061943 9.780887 10.120578 11.049488 11.423035 4.942806 4.930905 3.813835 3.820543 6.266155 6.274036 2.529441 2.528653 9.485028 8.706737 1.786843 1.787193 0.000000 3.715798 2.597780 4.182851 5.225765 6.707332 4.496933 7.668249 3.050362 2.846221 9.114609 2.935221 2.190700 1.093078 2.235251 3.388338 5.299334 4.931939 6.908777 7.182833 5.164092 4.781265 7.729755 7.463149 2.382784 3.917226 9.509392 9.290196 9.839063 0.000000 3.704237 4.978719 5.794831 7.323783 8.751703 6.815418 9.514226 5.519003 5.287445 10.954476 4.777772 3.400091 2.233471 1.092135 2.189913 7.466201 6.726770 8.829837 9.413556 7.633794 6.910668 9.637749 9.055100 4.884430 6.331810 11.525645 11.037490 11.562998 2.649705 0.000000 2.500053 6.517225 5.513349 8.257493 9.451436 7.634484 10.291952 6.633340 6.140570 11.555455 4.995585 3.599665 3.410519 2.236584 1.089266 8.725035 7.579576 9.211203 10.184457 8.510742 7.330857 10.684038 9.750639 6.067498 7.016833 12.196931 11.380538 12.214392 4.399943 2.665751 0.000000 0.9881912 0.1884487 0.1864103 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 6919 LenP2D= 22139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.75D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1014.00496316521 -1014.00446558417 0.000497581044 -1014.35472335741 -0.350257773242 -1014.40358404560 -0.048860688187 -1014.44991825268 -0.046334207080 -1014.45642787055 -0.006509617873 -1014.45690142903 -0.000473558476 -1014.45696568799 -0.000064258963 -1014.45697601689 -0.000010328898 -1014.45709535409 -0.000119337199 -1014.45709543464 -0.000000080551 -1014.45709541006 0.000000024580 -1014.45709552357 -0.000000113509 -1014.45709553631 -0.000000012746 -1014.45709553657 -0.000000000253 -1014.45709553658 -0.000000000019 -1014.45709553660 -0.000000000012 -1014.45709554 17 1.011320882310e+03 -4.425278699421e+03 1.378039526779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31987799e+00 1.58863650e-01 -1.13180435e+00 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008272977 0.051003582 0.028335511 0.025878356 -0.065945271 0.032295719 0.036874688 0.057606275 0.040912346 -0.000594619 -0.000833397 0.001367438 0.001173399 -0.004320766 0.001378972 0.010824431 0.007376929 0.005813876 0.000799672 0.000286107 0.000201355 -0.028853771 0.057883623 -0.030080303 -0.006262266 -0.019219131 -0.005522694 0.006134924 -0.000072114 0.000749027 -0.035796786 -0.043481876 -0.034992402 0.015568420 -0.010931859 -0.001043637 -0.017765489 -0.012450259 -0.010687259 0.001383994 -0.023506880 -0.011850907 -0.014180066 0.001574862 -0.002764086 0.000777428 0.000452634 -0.000817783 -0.000476263 0.001744080 -0.001527217 -0.000094144 0.000391475 0.001847324 0.000442143 0.000141986 -0.002625985 -0.002528308 -0.000859485 -0.001584867 0.000198556 -0.006787734 -0.004431331 -0.000799074 -0.000476465 -0.001189569 -0.001087179 0.000106103 0.000801895 0.003051192 0.004186815 -0.000627296 0.000662538 0.003060588 0.000188319 -0.001286087 0.002221540 -0.006523598 -0.002141219 0.004420506 0.004643765 0.006916325 -0.000928954 0.000687095 0.003253564 -0.005904055 -0.002098556 -0.006544874 -0.001895705 -0.002566400 -0.003802462 0.005156849 0.001711248 0.065945271 0.017462129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.47924308928 -1014.47929187803 -0.000048788746 -1014.47929141514 0.000000462890 -1014.47929214605 -0.000000730912 -1014.47929236121 -0.000000215163 -1014.47929237963 -0.000000018421 -1014.47929238171 -0.000000002075 -1014.47929238175 -0.000000000040 -1014.47929238181 -0.000000000063 -1014.47929238180 0.000000000013 -1014.47929238 10 1.010318601216e+03 -4.426562701506e+03 1.379304699398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134283 -18.770086 -18.763915 -10.007992 -10.004600 -9.952243 -9.951400 -9.933635 -9.930289 -9.922792 -9.911511 -9.893153 -9.889927 -9.888710 -9.879306 -7.735425 -5.757132 -5.752337 -5.747423 -0.966214 -0.958193 -0.823611 -0.737144 -0.721080 -0.694199 -0.690602 -0.673446 -0.625095 -0.578740 -0.550958 -0.521910 -0.515064 -0.493101 -0.482852 -0.460401 -0.434405 -0.424256 -0.413708 -0.404299 -0.391244 -0.384740 -0.371538 -0.369896 -0.364803 -0.358701 -0.351312 -0.344974 -0.342165 -0.327603 -0.322686 -0.317559 -0.313373 -0.293167 -0.286446 -0.280118 -0.275886 -0.245083 -0.231695 -0.222150 -0.209839 -0.114169 -0.073971 -0.028748 -0.008580 0.024178 0.039022 0.076929 0.084250 0.097072 0.107356 0.111739 0.119838 0.123739 0.128576 0.133657 0.136464 0.144855 0.152302 0.162214 0.167417 0.171893 0.176956 0.180248 0.188141 0.200755 0.210681 0.214103 0.221878 0.232162 0.237764 0.243113 0.244612 0.251467 0.261470 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15.958357 15.958818 15.957705 18.392595 17.454989 17.460994 17.470241 2.619042 2.631597 1.716061 1.486532 1.503202 1.540672 1.997751 1.529955 1.459203 1.704623 1.470673 1.502652 1.209347 1.636266 1.420520 1.312020 1.094975 1.146396 1.299633 1.519568 1.151076 1.650893 1.469516 1.330054 1.331712 1.483718 1.506611 1.500127 1.360051 1.624823 1.825486 1.734449 1.274927 1.112372 1.256816 1.403367 1.026583 1.615185 1.446344 2.326908 2.344135 1.861625 2.053118 1.793018 2.059474 1.669406 2.261444 1.129971 1.049704 1.055068 1.233590 1.163885 1.399380 1.239667 1.160730 1.158602 1.109718 1.249062 1.378095 1.152961 1.216893 1.325272 0.985031 0.853248 1.297863 1.375227 1.499242 1.417994 1.537981 1.434084 1.436441 1.498500 1.250262 1.323189 1.308189 1.377505 1.292965 1.595647 1.655738 1.417692 1.343854 1.664459 1.690582 1.759045 1.600437 1.590812 1.654633 1.402998 1.774424 1.531365 1.844555 1.782522 1.860413 1.893887 2.228308 2.340694 2.179243 2.602621 2.292381 2.203346 1.928223 2.339075 2.248470 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74109 1.22728 0.97862 1.00663 1.10275 0.84951 1.79734 1.79876 1.79852 0.21064 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AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000255137 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1921999999999 0 1 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16550.inp" -scrdir="/scratch/" chk=000255137-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 000255137 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 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| 0.000186 0.000055 0.049031 0.016327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.311414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.4600624876 190 436 190 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282596 0.000000 3.073111 4.331197 0.000000 6.632798 2.884188 4.897224 0.000000 7.686267 4.412516 5.680537 1.544366 0.000000 5.751493 2.452595 3.620817 1.539699 2.563131 0.000000 8.755310 5.335188 7.055440 2.574534 1.545918 3.946279 0.000000 4.960512 1.259508 3.344425 2.575696 3.940984 1.522159 5.149810 0.000000 4.252570 2.439329 2.445054 3.970225 5.157531 2.600435 6.502956 1.544324 0.000000 9.911868 6.800668 8.040043 3.954898 2.575896 5.138972 1.543638 6.484824 7.730549 0.000000 2.832518 3.332015 1.269365 4.579601 5.659124 3.325160 6.972037 2.543938 1.545558 8.139476 0.000000 1.815744 3.600025 2.399189 5.321169 6.543452 4.331002 7.684865 3.295440 2.570608 8.950869 1.465239 0.000000 2.660900 3.320341 3.722348 5.597777 6.992750 4.812220 7.986769 3.512055 3.088134 9.376382 2.596018 1.399607 0.000000 2.652059 4.552996 4.748986 6.741355 8.113464 6.104668 8.984764 4.871911 4.503988 10.374756 3.798578 2.370421 1.433710 0.000000 1.783224 5.486398 4.595375 7.298769 8.530681 6.610946 9.435820 5.568109 5.058812 10.725106 3.964894 2.537547 2.356573 1.391844 0.000000 7.274041 2.748614 5.667977 1.106780 2.186669 2.173621 2.813739 2.806205 4.303914 4.257388 5.164708 5.816605 5.862600 7.014508 7.750141 0.000000 6.149509 2.880043 4.887790 1.107629 2.183705 2.171936 2.808300 2.815159 4.199378 4.245386 4.519379 4.996538 5.197318 6.179243 6.687485 1.767267 0.000000 7.324338 4.878479 5.258601 2.183436 1.110205 2.793471 2.179354 4.225737 5.232869 2.796660 5.463525 6.387985 7.026264 8.096652 8.333804 3.101819 2.543618 0.000000 8.301101 4.806723 5.999935 2.184822 1.110708 2.799864 2.178942 4.225483 5.324057 2.805618 6.017064 7.057066 7.539985 8.759490 9.218009 2.547433 3.101200 1.776579 0.000000 6.533179 3.097041 4.081469 2.190455 2.808227 1.112353 4.252708 2.136088 2.890858 5.276698 3.880682 5.054835 5.561325 6.925704 7.461676 2.547410 3.099731 3.129193 2.585598 0.000000 5.248696 3.213317 2.891188 2.204973 2.821612 1.110519 4.266420 2.142041 2.718379 5.283525 2.957335 4.078341 4.850356 6.075799 6.348951 3.110013 2.564019 2.594415 3.142362 1.759040 0.000000 9.261729 5.271303 7.617531 2.803239 2.178317 4.236665 1.109102 5.275288 6.718657 2.182262 7.377790 8.046338 8.186198 9.204372 9.801953 2.586946 3.132990 3.093113 2.528777 4.446538 4.800025 0.000000 8.390060 5.323891 7.044750 2.792850 2.177440 4.226230 1.109098 5.265954 6.638991 2.181666 6.927077 7.457596 7.704127 8.563961 8.965250 3.122253 2.569331 2.536113 3.092381 4.779128 4.457299 1.774164 0.000000 4.489883 2.580701 3.267577 4.730807 6.026741 3.483498 7.299848 2.164926 1.101672 8.595194 2.194648 2.736993 2.843965 4.237757 4.991115 4.859042 4.932057 6.214953 6.163538 3.691348 3.773179 7.391224 7.425031 0.000000 4.939391 3.268630 2.527752 4.222985 5.169190 2.706336 6.626498 2.183648 1.102731 7.710612 2.135116 3.430695 4.122308 5.513775 5.954732 4.601781 4.671447 5.189255 5.132941 2.606016 2.708358 6.878738 6.915564 1.807526 0.000000 10.433527 7.102093 8.310674 4.284924 2.844913 5.304559 2.199006 6.704051 7.886900 1.106602 8.434724 9.373129 9.830346 10.924204 11.315613 4.489882 4.815798 3.158400 2.621773 5.207288 5.504300 2.549634 3.108907 8.735757 7.731979 0.000000 9.660742 7.139200 7.783498 4.276021 2.842482 5.294088 2.197749 6.694439 7.816505 1.106413 8.038657 8.867245 9.427688 10.384438 10.591996 4.818319 4.465165 2.609751 3.170785 5.493945 5.204124 3.108395 2.547582 8.762321 7.762916 1.785806 0.000000 10.711853 7.525456 9.013098 4.771816 3.538717 6.077955 2.203038 7.343323 8.659621 1.105463 9.061944 9.780888 10.120579 11.049488 11.423036 4.942806 4.930906 3.813836 3.820544 6.266156 6.274037 2.529441 2.528654 9.485029 8.706738 1.786843 1.787194 0.000000 3.715798 2.597780 4.182852 5.225765 6.707333 4.496933 7.668249 3.050363 2.846221 9.114610 2.935221 2.190700 1.093078 2.235250 3.388338 5.299334 4.931939 6.908778 7.182833 5.164092 4.781266 7.729756 7.463150 2.382784 3.917226 9.509392 9.290196 9.839064 0.000000 3.704238 4.978719 5.794832 7.323783 8.751703 6.815418 9.514225 5.519004 5.287445 10.954476 4.777772 3.400091 2.233471 1.092135 2.189913 7.466201 6.726770 8.829837 9.413555 7.633794 6.910669 9.637750 9.055100 4.884430 6.331810 11.525645 11.037490 11.562998 2.649705 0.000000 2.500053 6.517225 5.513349 8.257493 9.451437 7.634483 10.291952 6.633341 6.140569 11.555456 4.995585 3.599665 3.410519 2.236585 1.089266 8.725036 7.579576 9.211203 10.184457 8.510742 7.330857 10.684038 9.750639 6.067498 7.016833 12.196931 11.380538 12.214392 4.399943 2.665752 0.000000 C12H16O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:10,7,5,4,14,6,13,15,9,8,11,12,2,3,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.1,14.1/rA:31SO1O1CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s8;s7;s3s9;s1s11;s12;s13;s1s14;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9881911 0.1884487 0.1864103 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= 8001 NPrTT= 39702 LenC2= 6919 LenP2D= 22139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.75D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1014.02573448756 -1013.94521124045 0.080523247110 -1014.33738398922 -0.392172748774 -1014.36657190746 -0.029187918242 -1014.46396390075 -0.097391993289 -1014.47601298450 -0.012049083745 -1014.47865919404 -0.002646209548 -1014.47892153085 -0.000262336810 -1014.47895930963 -0.000037778775 -1014.47932227481 -0.000362965181 -1014.47932215300 0.000000121805 -1014.47932233044 -0.000000177440 -1014.47932271007 -0.000000379622 -1014.47932273888 -0.000000028813 -1014.47932274432 -0.000000005438 -1014.47932274442 -0.000000000099 -1014.47932274446 -0.000000000038 -1014.47932274445 0.000000000009 -1014.47932274 18 1.010318444869e+03 -4.426562395455e+03 1.379304565355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122646. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.86D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 8.97D+01 1.85D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 4.20D-01 6.68D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.91D-04 1.17D-03. 56 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 3.15D-08 1.68D-05. 5 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.30D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 8.53D-16 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.385 14.584 133.707 27.489 -14.051 139.536 270.399 36.388 287.591 80.538 -79.708 313.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.100S 2018-02-13T16:24:16.000+01:00 -88.13427 -18.77009 -18.76392 -10.00799 -10.00461 -9.95224 -9.95140 -9.93363 -9.93029 -9.92280 -9.91152 -9.89316 -9.88993 -9.88872 -9.87931 -7.73542 -5.75713 -5.75233 -5.74741 -0.96622 -0.95819 -0.82361 -0.73715 -0.72108 -0.69420 -0.69060 -0.67345 -0.62510 -0.57874 -0.55096 -0.52191 -0.51507 -0.49310 -0.48285 -0.46040 -0.43441 -0.42426 -0.41371 -0.40430 -0.39125 -0.38474 -0.37154 -0.36990 -0.36481 -0.35870 -0.35131 -0.34498 -0.34217 -0.32760 -0.32268 -0.31756 -0.31337 -0.29317 -0.28645 -0.28012 -0.27589 -0.24508 -0.23169 -0.22215 -0.20984 -0.11417 -0.07397 -0.02874 -0.00858 0.02418 0.03902 0.07692 0.08424 0.09707 0.10736 0.11173 0.11984 0.12373 0.12857 0.13365 0.13646 0.14485 0.15230 0.16221 0.16742 0.17189 0.17695 0.18024 0.18814 0.20075 0.21067 0.21409 0.22186 0.23214 0.23776 0.24310 0.24460 0.25146 0.26147 0.27313 0.27739 0.27761 0.28286 0.28800 0.30652 0.31032 0.32521 0.32947 0.33360 0.34450 0.35045 0.35436 0.35784 0.37258 0.38734 0.39282 0.39431 0.40400 0.41700 0.42922 0.43074 0.43734 0.45463 0.45692 0.46806 0.48925 0.49388 0.49630 0.49783 0.50711 0.53129 0.55151 0.57268 0.58603 0.59442 0.61812 0.62894 0.65120 0.68595 0.72494 0.74434 0.75505 0.77286 0.83134 0.83616 0.84306 0.85495 0.87469 0.88385 0.90539 0.91593 0.92306 0.96196 0.98425 0.99083 1.00260 1.01373 1.02633 1.03618 1.08392 1.08483 1.10915 1.12418 1.13065 1.14092 1.16217 1.16682 1.18191 1.22015 1.23832 1.29667 1.35410 1.36813 1.48842 1.64450 1.68248 5.07432 5.10446 5.21238 7.41062 22.32160 22.43309 22.46555 22.52504 22.54943 22.58973 22.61699 22.63366 22.64179 22.67264 22.68164 22.70988 41.51795 41.53831 191.66897 1-A. Mulliken charges: 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 S O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.335497 -0.203425 -0.214069 -0.364359 -0.341699 -0.510787 -0.356637 0.220172 -0.618303 -0.695378 0.271974 -0.275724 -0.250370 -0.147295 -0.512686 0.215085 0.208326 0.189960 0.182910 0.238491 0.266280 0.196943 0.197661 0.259662 0.249381 0.209238 0.210796 0.217064 0.295866 0.253813 0.271614 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C C C C C C C 0.335497 -0.203425 -0.214069 0.059051 0.031171 -0.006016 0.037968 0.220172 -0.109259 -0.058281 0.271974 -0.275724 0.045495 0.106518 -0.241073 0.00000 -2.10256647e-01 4.60273097e-01 -3.69913019e-01 1.84385374e+02 1.45841443e+01 1.33706806e+02 2.74893678e+01 -1.40508387e+01 1.39536344e+02 -0.0024 -0.0021 -0.0021 3.3732 8.2831 15.9215 19.2567 32.8373 45.3601 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 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 17.7125 32.4214 45.0956 63.5124 66.8358 91.6601 108.4387 119.5881 139.2555 163.4087 178.1655 219.5320 238.5397 266.4936 338.3172 392.4312 423.1278 437.6405 455.9904 498.4031 540.8273 570.4662 604.4411 642.2812 695.3174 707.2310 726.8531 728.1802 759.6829 818.6377 827.6257 847.1853 857.5011 901.3259 913.7046 928.8228 940.1541 960.5772 1014.9424 1055.1697 1069.6670 1074.9121 1084.4804 1092.7394 1097.8405 1121.5225 1170.8981 1193.6918 1230.3179 1233.4307 1248.1784 1258.0202 1281.3719 1288.4244 1292.7159 1313.0844 1345.7046 1354.9048 1364.0807 1391.0330 1427.3631 1450.2830 1452.9373 1464.0082 1468.4981 1478.7429 1479.1807 1487.8397 1520.1017 1570.9199 1626.0353 2951.8199 2953.7444 2968.9110 2972.7398 2990.8750 2993.1306 2997.2869 3023.4150 3035.2791 3054.4225 3069.2603 3072.0433 3112.3552 3173.7888 3190.5781 3232.5655 5.4352 5.9484 1.7703 4.4596 4.7310 4.1388 3.4917 1.8991 2.9738 4.8085 5.8454 3.9659 1.1176 6.3375 3.6763 2.9266 5.6273 3.7512 4.3783 3.3419 3.8609 3.1982 3.3893 7.4829 6.0776 2.1059 1.1877 1.2761 1.4461 2.5330 3.7710 1.4794 1.6196 1.8527 3.0858 1.4849 2.1304 1.4823 3.3429 2.2593 1.9217 1.8091 1.9385 1.3774 1.3310 2.4356 1.8502 1.5678 1.5132 1.3751 1.3693 1.2898 2.2916 1.0662 1.1171 1.4879 2.4074 1.6156 1.7390 1.2185 1.0983 1.6703 2.1126 1.0707 1.0734 1.0698 1.0419 1.0858 5.4854 9.1207 8.0805 1.0618 1.0594 1.0583 1.0372 1.0637 1.0929 1.0968 1.1027 1.0572 1.1031 1.1008 1.0993 1.1061 1.0912 1.0971 1.1002 0.0010 0.0037 0.0021 0.0106 0.0125 0.0205 0.0242 0.0160 0.0340 0.0756 0.1093 0.1126 0.0375 0.2652 0.2479 0.2655 0.5936 0.4233 0.5364 0.4891 0.6654 0.6132 0.7296 1.8187 1.7312 0.6206 0.3697 0.3987 0.4917 1.0001 1.5219 0.6256 0.7017 0.8868 1.5179 0.7547 1.1095 0.8059 2.0289 1.4821 1.2955 1.2316 1.3433 0.9690 0.9451 1.8050 1.4945 1.3162 1.3495 1.2326 1.2569 1.2027 2.2168 1.0428 1.0999 1.5115 2.5686 1.7474 1.9064 1.3891 1.3184 2.0699 2.6276 1.3521 1.3638 1.3783 1.3431 1.4162 7.4681 13.2613 12.5877 5.4508 5.4456 5.4961 5.4005 5.6062 5.7688 5.8055 5.9391 5.7384 6.0637 6.1096 6.1123 6.3127 6.4758 6.5803 6.7736 0.7910 3.5345 0.0271 0.1948 6.0153 2.3022 2.5020 0.1565 1.1526 3.9180 2.1220 4.5704 0.0127 0.1372 0.4065 0.8352 2.4350 9.8252 3.5453 1.2165 6.8411 6.8170 23.3528 2.6404 8.5811 3.2136 62.5431 43.6193 1.9556 7.3079 14.0921 8.4162 3.9508 10.5130 62.0513 13.4125 5.5691 0.9755 14.4416 28.3622 28.6415 22.6052 1.8543 48.3046 10.5274 21.2266 147.4786 4.1694 34.5699 43.9940 42.6692 20.6960 66.7253 0.0704 1.2144 24.7744 11.0380 6.1570 22.7869 9.6289 30.0632 42.4693 68.1972 0.1166 0.7440 5.4437 12.6014 19.1589 31.6574 237.1677 64.4396 7.5935 18.0408 53.9746 32.8287 28.8387 6.1597 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