Gaussian 09 GINC-KIMIK2154 CBGUSER 000162673 EM64L-G09RevD.01 5-Sep-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 304.2331999999998 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26801.inp" -scrdir="/scratch/" chk=000162673.chk nprocshared=12 mem=21GB #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 000162673 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 32 16 16 16 16 16 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 9 10 10 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 4 5 6 14 11 21 12 22 36 8 11 13 12 15 10 11 17 12 18 14 23 16 16 24 25 19 26 20 27 20 28 29 30 31 32 33 34 35 1.6349 1.4555 1.4546 1.7461 1.3711 1.4221 1.3712 1.4222 0.9861 1.4121 1.4049 1.4048 1.4049 1.4048 1.4121 1.4048 1.4049 1.4049 1.4049 1.395 1.0873 1.3912 1.3949 1.0874 1.0864 1.395 1.0875 1.395 1.0873 1.3911 1.0861 1.0861 1.0944 1.0936 1.0945 1.0936 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 11 12 1 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 7 7 14 1 1 13 8 8 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 2 30 30 31 3 3 3 33 33 34 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 14 6 14 14 21 22 36 11 13 13 12 15 15 11 17 17 12 18 18 7 9 9 8 10 10 14 23 23 13 16 16 16 24 24 15 25 25 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 106.9538 108.0871 105.2238 120.6601 107.9891 106.9409 116.7149 116.7085 115.3805 119.3081 119.2688 121.423 119.3064 119.2734 121.4202 119.3113 119.2668 121.4219 119.3044 119.2766 121.419 119.3292 119.2864 121.3844 119.3356 119.279 121.3854 120.7375 120.24 119.0137 120.04 119.9703 119.9897 120.7362 121.526 117.7346 119.9943 121.3713 118.6317 120.735 121.5516 117.7111 120.7278 121.5559 117.7139 119.9952 119.9794 120.0253 119.9986 119.9784 120.0229 111.1094 108.1991 111.0901 108.3877 109.5941 108.3699 108.1947 111.1044 111.0893 108.3756 108.3842 109.6019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 6 14 4 4 5 5 6 6 21 21 11 11 11 22 22 12 12 12 11 11 13 13 8 8 13 13 8 8 11 11 7 7 15 15 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 23 23 1 1 13 13 8 8 24 24 9 9 26 26 10 10 27 27 17 17 28 28 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 14 14 14 14 14 14 11 11 21 21 21 12 12 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 36 36 36 13 16 13 16 13 16 7 9 30 31 32 8 10 33 34 35 12 15 12 15 2 9 2 9 14 23 14 23 3 10 3 10 16 24 16 24 12 18 12 18 2 7 2 7 19 26 19 26 3 8 3 8 20 27 20 27 1 16 1 16 15 25 15 25 14 25 14 25 20 28 20 28 19 29 19 29 18 29 18 29 -52.8851 175.7853 61.7964 -90.0758 89.9966 23.8846 -156.043 155.1374 -24.7902 -89.9941 89.9936 -61.0257 -179.8983 61.2623 89.9885 -89.9992 179.9053 61.0532 -61.2409 -0.0064 179.9945 179.9953 -0.0038 179.9939 0.0064 -0.0079 -179.9953 0.0024 178.912 -179.9958 -1.0862 -179.9856 0.0018 0.0135 -179.9992 0.0024 -179.3328 -179.9967 0.6682 -0.003 179.9952 -179.9991 -0.0008 -179.9891 -0.0017 0.0068 179.9943 0.0023 -179.4359 -179.9936 0.5682 179.9904 0.003 -0.0079 -179.9952 0.0024 179.4255 -179.9994 -0.5763 -179.9272 0.0004 1.1501 -178.9223 179.9257 -0.6705 -0.0019 179.4019 0.0005 -179.4195 179.3602 -0.0598 -0.0054 -179.8498 179.4538 -0.3906 -0.0055 179.838 -179.4502 0.3933 0.007 -179.8365 179.8513 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11706 LenP2D= 37348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.69D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00258 0.01287 0.01387 0.01769 0.01861 0.01987 0.01997 0.02004 0.02006 0.02012 0.02012 0.02025 0.02045 0.02073 0.02084 0.02092 0.02095 0.02098 0.02119 0.02158 0.02170 0.02179 0.02185 0.02187 0.02233 0.02439 0.08582 0.10170 0.10257 0.10697 0.10710 0.10896 0.12330 0.14322 0.15426 0.15839 0.15956 0.15990 0.15997 0.16000 0.16000 0.16002 0.16012 0.16019 0.16032 0.16076 0.16397 0.17719 0.19669 0.21198 0.22000 0.22460 0.22597 0.24106 0.24500 0.24703 0.24880 0.24979 0.24996 0.25029 0.25041 0.25172 0.25395 0.27607 0.29427 0.34300 0.34306 0.34311 0.34400 0.34409 0.34595 0.35109 0.35114 0.35123 0.35174 0.35242 0.35266 0.35384 0.37591 0.39079 0.41045 0.41085 0.41627 0.41870 0.42159 0.43652 0.43878 0.44624 0.45030 0.45207 0.45614 0.45794 0.45841 0.46156 0.46753 0.48955 0.49938 0.50646 0.50981 0.57446 0.83525 RFO step: Lambda=-3.74165156D-08. 1 2 0.00024855 0.00000008 0.00000008 0.00000004 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 R32 R33 R34 R35 R36 R37 R38 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 A56 A57 A58 A59 A60 A61 A62 A63 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.51498 3.05833 3.06045 3.52874 2.66895 2.80093 2.67538 2.79839 1.89289 2.75721 2.68711 2.71466 2.68344 2.72287 2.75450 2.68815 2.72003 2.68989 2.71962 2.61028 2.06751 2.69808 2.62610 2.06665 2.06627 2.62894 2.06750 2.62968 2.06743 2.71739 2.06962 2.06987 2.09128 2.07880 2.09112 2.07948 2.09155 2.09183 1.89804 1.88603 1.68096 2.09951 1.92793 1.92407 2.00519 1.99771 1.87387 2.08925 2.07767 2.11626 2.07602 2.08105 2.12612 2.08105 2.07690 2.12522 2.08380 2.07370 2.12566 2.07824 2.08946 2.11396 2.07857 2.08339 2.11989 2.06253 2.09201 2.12858 2.05310 2.05300 2.17707 2.11546 2.06277 2.10458 2.05234 2.09795 2.13289 2.10496 2.06360 2.11413 2.10554 2.06329 2.11383 2.10162 2.09677 2.08460 2.10353 2.09556 2.08390 1.93358 1.84071 1.93318 1.92327 1.91336 1.91880 1.84259 1.93482 1.93399 1.92107 1.92047 1.91015 1.21121 -1.09514 -3.07984 -1.63783 1.50919 0.32974 -2.80642 2.69206 -0.44411 -1.62431 1.57585 -1.04897 -3.12972 1.07825 1.61172 -1.58440 -3.14085 1.06244 -1.06211 -0.00628 3.13783 3.14001 0.00094 -3.13097 -0.04880 0.00581 3.08798 -0.01803 3.11230 3.12835 -0.02452 -3.14081 0.05649 -0.00181 -3.08770 0.01183 -3.10033 -3.12717 0.04387 -0.00381 -3.13807 3.13230 -0.00196 3.13549 0.05370 -0.00046 -3.08226 0.01309 -3.09500 -3.13413 0.04097 -3.13735 -0.05161 -0.00331 3.08242 -0.01060 3.09650 3.13851 -0.03758 -3.11147 0.02427 0.04164 -3.10580 3.12401 -0.01431 -0.01174 3.13313 -0.00698 3.13127 3.10447 -0.04047 -0.01180 -3.13222 3.09531 -0.02511 0.01226 3.13197 -3.09383 0.02588 -0.00098 -3.12084 3.11958 -0.00028 0.00003 0.00005 -0.00011 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 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 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00024 0.00028 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00003 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-0.00027 -0.00026 -0.00033 -0.00031 -0.00034 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00002 -0.00005 -0.00003 -0.00006 -0.00009 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 -0.00011 0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00008 0.00004 0.00011 0.00007 -0.00005 0.00001 -0.00002 0.00005 0.00000 -0.00006 -0.00002 -0.00008 0.00000 -0.00002 0.00008 0.00006 -0.00002 0.00003 -0.00008 -0.00003 0.00003 -0.00003 0.00004 -0.00001 3.51515 3.05844 3.06016 3.52912 2.66897 2.80094 2.67540 2.79839 1.89289 2.75718 2.68711 2.71471 2.68344 2.72285 2.75447 2.68815 2.72002 2.68989 2.71962 2.61025 2.06750 2.69802 2.62613 2.06664 2.06627 2.62894 2.06749 2.62969 2.06742 2.71739 2.06962 2.06987 2.09128 2.07881 2.09112 2.07949 2.09155 2.09183 1.89808 1.88614 1.68088 2.09945 1.92789 1.92410 2.00513 1.99766 1.87394 2.08926 2.07766 2.11625 2.07600 2.08109 2.12609 2.08106 2.07692 2.12520 2.08380 2.07370 2.12566 2.07830 2.08940 2.11396 2.07859 2.08337 2.11990 2.06247 2.09206 2.12861 2.05306 2.05294 2.17717 2.11544 2.06282 2.10455 2.05230 2.09801 2.13287 2.10495 2.06362 2.11412 2.10552 2.06331 2.11383 2.10163 2.09678 2.08458 2.10353 2.09557 2.08388 1.93356 1.84074 1.93319 1.92325 1.91337 1.91878 1.84260 1.93480 1.93399 1.92106 1.92045 1.91018 1.21035 -1.09604 -3.08077 -1.63803 1.50903 0.32954 -2.80659 2.69176 -0.44437 -1.62395 1.57619 -1.04874 -3.12948 1.07849 1.61146 -1.58466 -3.14117 1.06212 -1.06245 -0.00629 3.13783 3.14005 0.00099 -3.13098 -0.04878 0.00576 3.08795 -0.01808 3.11221 3.12834 -0.02456 -3.14081 0.05649 -0.00182 -3.08770 0.01180 -3.10033 -3.12718 0.04387 -0.00379 -3.13808 3.13236 -0.00192 3.13550 0.05367 -0.00051 -3.08233 0.01306 -3.09510 -3.13411 0.04091 -3.13735 -0.05162 -0.00330 3.08244 -0.01062 3.09655 3.13847 -0.03755 -3.11139 0.02432 0.04176 -3.10572 3.12395 -0.01431 -0.01175 3.13318 -0.00698 3.13121 3.10445 -0.04055 -0.01180 -3.13223 3.09538 -0.02505 0.01224 3.13201 -3.09391 0.02585 -0.00096 -3.12087 3.11962 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000011 0.001096 0.000249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.908108e-08 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 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 9 10 10 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 4 5 6 14 11 21 12 22 36 8 11 13 12 15 10 11 17 12 18 14 23 16 16 24 25 19 26 20 27 20 28 29 30 31 32 33 34 35 1.86 1.6184 1.6195 1.8673 1.4123 1.4822 1.4157 1.4808 1.0017 1.4591 1.422 1.4365 1.42 1.4409 1.4576 1.4225 1.4394 1.4234 1.4392 1.3813 1.0941 1.4278 1.3897 1.0936 1.0934 1.3912 1.0941 1.3916 1.094 1.438 1.0952 1.0953 1.1067 1.1001 1.1066 1.1004 1.1068 1.107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 11 12 1 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 7 7 14 1 1 13 8 8 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 2 30 30 31 3 3 3 33 33 34 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 14 6 14 14 21 22 36 11 13 13 12 15 15 11 17 17 12 18 18 7 9 9 8 10 10 14 23 23 13 16 16 16 24 24 15 25 25 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.7495 108.0613 96.3119 120.2932 110.4624 110.2409 114.8888 114.4605 107.3647 119.7053 119.0416 121.2525 118.9469 119.2352 121.8177 119.2356 118.9974 121.7663 119.3931 118.8142 121.7913 119.0744 119.7172 121.1213 119.0935 119.3694 121.461 118.1744 119.8636 121.9586 117.634 117.6281 124.7371 121.2069 118.188 120.5834 117.5906 120.2037 122.2054 120.6056 118.2353 121.1306 120.6384 118.2178 121.1136 120.4141 120.1363 119.4386 120.5231 120.0665 119.3986 110.7859 105.465 110.7629 110.1952 109.6272 109.9392 105.5728 110.8568 110.8092 110.0693 110.0346 109.4438 -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 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 D75 D76 D77 D78 D79 D80 D81 D82 5 6 14 4 4 5 5 6 6 21 21 11 11 11 22 22 12 12 12 11 11 13 13 8 8 13 13 8 8 11 11 7 7 15 15 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 23 23 1 1 13 13 8 8 24 24 9 9 26 26 10 10 27 27 17 17 28 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 4 4 4 14 14 14 14 14 14 11 11 21 21 21 12 12 22 22 22 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 36 36 36 13 16 13 16 13 16 7 9 30 31 32 8 10 33 34 35 12 15 12 15 2 9 2 9 14 23 14 23 3 10 3 10 16 24 16 24 12 18 12 18 2 7 2 7 19 26 19 26 3 8 3 8 20 27 20 27 1 16 1 16 15 25 15 25 14 25 14 25 20 28 20 28 19 29 19 29 18 29 18 69.3972 -62.7468 -176.462 -93.8406 86.4703 18.8928 -160.7963 154.2436 -25.4455 -93.0663 90.2894 -60.1013 -179.3199 61.779 92.3449 -90.7791 -179.9572 60.8732 -60.8544 -0.3601 179.7846 179.9094 0.0541 -179.3916 -2.796 0.3328 176.9284 -1.0328 178.3215 179.241 -1.4047 -179.9552 3.2366 -0.1038 -176.9119 0.6776 -177.6356 -179.1734 2.5134 -0.2182 -179.7981 179.4677 -0.1122 179.6505 3.0765 -0.0264 -176.6004 0.7501 -177.3302 -179.5723 2.3474 -179.7568 -2.9572 -0.1898 176.6097 -0.6075 177.4163 179.8232 -2.1531 -178.274 1.3908 2.386 -177.9492 178.9923 -0.8201 -0.6725 179.5151 -0.3999 179.4085 177.8731 -2.3185 -0.6761 -179.4628 177.3481 -1.4385 0.7026 179.4488 -177.2634 1.4828 -0.0563 -178.8109 178.7387 -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|-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 0 0 0 0 0 304.2331999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308687 0.000000 6.747064 5.529850 0.000000 1.634947 5.848432 7.342856 0.000000 1.455511 4.962406 7.521295 2.485839 0.000000 1.454632 6.536927 7.092925 2.503141 2.528598 0.000000 4.039320 2.396024 3.681084 4.722731 4.335085 4.978528 0.000000 4.554518 3.680979 2.396163 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0.51883 0.25268 0.46998 0.12974 -7.7005 0.1511 0.6558 7.7299 -161.2626 -121.4763 -134.8838 1.1842 -13.4978 -4.4102 -22.0550 17.7313 4.3238 1.1842 -13.4978 -4.4102 -417.9971 -18.1618 -14.7629 -65.2555 11.0942 -42.4988 -22.5361 6.8040 24.7970 -7.4182 -8567.6077 -2158.3475 -385.0836 3.2554 -105.8405 -68.2497 -12.3415 -12.1450 -14.0021 -1662.0171 -1410.2456 -456.2387 -86.8786 -72.5756 33.2799 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 0 0 0 0 0 304.2331999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405837 0.000000 6.899877 5.679022 0.000000 1.860050 5.943311 7.343551 0.000000 1.618397 5.072791 7.834044 2.830937 0.000000 1.619521 6.805703 7.368091 2.819668 2.808252 0.000000 4.133750 2.443057 3.773793 4.754780 4.536708 5.240924 0.000000 4.664772 3.778161 2.444550 5.226095 5.449366 5.427315 1.459051 0.000000 6.574247 2.451558 3.780960 7.063378 6.753792 7.706914 2.477179 2.881264 0.000000 6.920435 3.778528 2.450954 7.390564 7.396936 7.834937 2.870650 2.480419 1.457616 0.000000 5.278472 1.412347 4.266740 5.835223 5.352688 6.509776 1.421957 2.491383 1.422509 2.484664 0.000000 6.084457 4.263287 1.415749 6.580534 6.817430 6.804278 2.480088 1.420013 2.487453 1.423428 2.850993 0.000000 2.790630 2.853586 4.939998 3.546298 3.119882 4.070678 1.436538 2.495484 3.795032 4.306738 2.491014 3.785398 0.000000 1.867327 4.233614 5.074668 2.776764 2.866899 2.863965 2.417732 2.797709 4.894522 5.092134 3.729518 4.217444 1.381300 0.000000 4.117826 4.944711 2.868090 4.670250 5.254412 4.524771 2.501697 1.440879 4.321546 3.805738 3.799240 2.500004 2.860130 2.409890 0.000000 2.828092 5.148087 4.257681 3.493485 4.135470 3.159764 2.874785 2.466226 5.162635 4.946409 4.296526 3.768599 2.488777 1.427760 1.389671 0.000000 7.776096 2.880406 4.947040 8.218717 7.761000 8.995372 3.801583 4.319841 1.439376 2.496116 2.500239 3.793525 4.989332 6.197820 5.759942 6.574970 0.000000 8.343854 4.945096 2.875977 8.764795 8.833983 9.210246 4.309140 3.803171 2.493577 1.439160 3.789610 2.501156 5.745068 6.502655 4.999248 6.242787 2.849017 0.000000 9.016937 4.271387 5.137559 9.427972 9.094482 10.163136 4.935648 5.150073 2.458888 2.855364 3.765972 4.278594 6.228565 7.352257 6.562823 7.549084 1.391173 2.457004 0.000000 9.268943 5.137474 4.267412 9.672561 9.575240 10.259172 5.141120 4.939397 2.852006 2.459444 4.274312 3.767525 6.548363 7.483323 6.239488 7.404724 2.455326 1.391569 1.437982 0.000000 5.782817 1.482188 6.451384 6.669169 5.161979 7.073546 3.311837 4.597041 3.296297 4.579499 2.440005 5.073890 3.523615 4.820738 5.688879 5.801518 3.508637 5.661790 4.810556 5.753240 0.000000 7.458342 6.438789 1.480845 8.181922 8.359528 7.711951 4.576067 3.299776 4.574757 3.292088 5.064199 2.435864 5.665206 5.709347 3.523138 4.821390 5.660258 3.508242 5.754490 4.811210 6.928023 0.000000 2.918734 2.512547 5.915794 3.629390 2.677862 4.394856 2.196783 3.490117 4.148727 4.954413 2.732234 4.671785 1.094079 2.169062 3.953872 3.479936 5.119252 6.368009 6.455797 6.993501 3.044519 6.641013 0.000000 4.989822 5.907673 2.503216 5.444435 6.237627 5.148243 3.483082 2.181933 4.947117 4.134817 4.668918 2.717400 3.953083 3.415705 1.093622 2.161873 6.360060 5.102988 6.982856 6.440402 6.656542 3.036441 5.046590 0.000000 2.930979 6.206305 4.931337 3.506894 4.438472 2.720698 3.967335 3.471006 6.238004 5.935070 5.389251 4.674457 3.459987 2.191991 2.178627 1.093424 7.657296 7.172525 8.601187 8.386971 6.813761 5.374014 4.357640 2.529179 0.000000 7.812780 2.518145 5.910387 8.240446 7.585238 9.138973 4.132525 4.947292 2.181476 3.479103 2.717339 4.664310 5.093774 6.407633 6.362490 6.999376 1.094073 3.942393 2.169359 3.455888 3.015909 6.630942 4.986612 7.080951 8.092582 0.000000 8.788625 5.908010 2.511232 9.182590 9.435599 9.511272 4.936132 4.131632 3.477133 2.181058 4.661018 2.717795 6.348232 6.922432 5.102224 6.440985 3.942357 1.094037 3.456989 2.169509 6.633398 3.017906 7.087642 4.968773 7.266881 5.035199 0.000000 9.932731 4.924081 6.203857 10.320696 9.902125 11.131465 5.913591 6.221777 3.453703 3.950343 4.656527 5.373632 7.144042 8.325604 7.642500 8.595556 2.159793 3.439678 1.095198 2.194384 5.340148 6.778683 7.263864 8.076888 9.657445 2.506786 4.352320 0.000000 10.330712 6.204503 4.917704 10.709510 10.665435 11.284834 6.212453 5.915974 3.947137 3.453741 5.369517 4.657254 7.627993 8.527706 7.153787 8.373553 3.438214 2.159512 2.194054 1.095327 6.777101 5.341278 8.087777 7.246507 9.322657 4.351632 2.505806 2.513938 0.000000 6.692853 2.141440 6.377436 7.635915 6.158019 7.891259 3.792996 4.869550 3.124766 4.361113 2.736403 5.061361 4.309244 5.576590 6.072408 6.386944 3.059878 5.238142 4.197211 5.170320 1.106658 6.721056 4.013780 6.942462 7.419184 2.619854 6.230244 4.648682 6.127623 0.000000 6.177315 2.067979 7.484238 6.961821 5.316088 7.548832 4.197624 5.562916 4.184195 5.547481 3.331437 6.088494 4.187382 5.474091 6.609038 6.593375 4.174584 6.584180 5.456968 6.546429 1.100054 8.014461 3.465098 7.614361 7.572992 3.438822 7.592884 5.828695 7.539119 1.809790 0.000000 5.077601 2.141088 6.388729 6.210793 4.431483 6.245901 3.161465 4.397057 3.785780 4.859223 2.748386 5.073014 3.103642 4.238913 5.287567 5.244064 4.298009 6.050130 5.574917 6.342060 1.106574 6.730136 2.666555 6.274512 6.186569 3.987733 6.925250 6.205889 7.382310 1.808834 1.806895 0.000000 8.205322 7.475695 2.068517 8.834237 9.222988 8.330296 5.546146 4.187471 5.547473 4.185249 6.083388 3.331322 6.589270 6.503136 4.185327 5.462100 6.587320 4.179903 6.552604 5.463142 8.016439 1.100416 7.602346 3.454686 5.859871 7.594965 3.446887 7.545475 5.835322 7.810287 9.098840 7.819468 0.000000 8.067246 6.367118 2.141259 8.880805 8.801975 8.418613 4.849571 3.786225 4.358413 3.124141 5.052404 2.736788 6.048095 6.296884 4.313037 5.589838 5.239488 3.063692 5.175255 4.202061 6.720327 1.106801 6.927875 4.008327 6.241666 6.230541 2.626363 6.133052 4.654158 6.342772 7.808348 6.603168 1.808816 0.000000 6.783030 6.362969 2.140778 7.683100 7.692263 6.896247 4.363780 3.138276 4.844898 3.773324 5.051512 2.735992 5.251004 5.142162 3.093392 4.224984 6.039754 4.291969 6.336168 5.569875 6.719853 1.106951 6.240499 2.664869 4.698767 6.913142 3.986282 7.377198 6.202899 6.595702 7.808133 6.351118 1.808555 1.807214 0.000000 2.361199 6.763723 8.319998 1.001672 3.067507 3.003013 5.714508 6.212631 8.020481 8.384583 6.760488 7.575681 4.448529 3.672961 5.607780 4.370943 9.143650 9.763029 10.376257 10.656801 7.410086 9.126388 4.406934 6.342426 4.233283 9.109732 10.183827 11.247803 11.697834 8.415031 7.609367 6.919208 9.759592 9.837989 8.587674 0.000000 0.4729021 0.1543264 0.1235950 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11608 LenP2D= 36699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.89D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1390.07344896181 -1390.27451133280 -0.201062370983 -1390.46957301724 -0.195061684440 -1388.87075331551 1.598819701725 -1390.50839630018 -1.637642984674 -1390.61449227401 -0.106095973826 -1390.67874640067 -0.064254126658 -1390.68114351970 -0.002397119030 -1390.68166276590 -0.000519246202 -1390.68191845375 -0.000255687850 -1390.68192582121 -0.000007367461 -1390.68157322663 0.000352594580 -1390.68157253241 0.000000694218 -1390.68157380867 -0.000001276261 -1390.68157387297 -0.000000064301 -1390.68157393981 -0.000000066839 -1390.68157395228 -0.000000012466 -1390.68157395290 -0.000000000622 -1390.68157395306 -0.000000000155 -1390.68157395309 -0.000000000032 -1390.68157395311 -0.000000000022 -1390.68157395 21 1.387699331008e+03 -7.170451842815e+03 2.438712640919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02962748e+00 5.94376513e-02 2.58025253e-01 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 16 8 8 8 8 8 6 6 6 6 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 -0.072652076 -0.018309079 -0.031769219 0.005396693 0.015984433 -0.027578199 -0.003060320 -0.017056131 -0.027377641 0.027659118 -0.006064938 -0.082762840 0.008631708 0.157333069 0.066564019 0.090458158 -0.121587852 0.057505272 -0.000369859 0.016541703 -0.000687941 -0.014373045 -0.017762199 -0.002097894 0.011520547 0.015279912 -0.001354065 0.003035125 -0.019130072 -0.001673190 -0.001467176 -0.006246944 0.003731177 0.003489190 0.008528155 0.004153590 0.027426429 0.006381372 -0.001364350 -0.053484729 0.011981735 -0.006858237 0.027124028 -0.011600152 0.001398852 -0.010889196 -0.033572959 -0.001536681 -0.025193701 0.018040141 -0.000070163 -0.030333403 -0.004250773 -0.000237521 0.011053887 0.028082873 0.000932315 -0.002721765 -0.029711188 0.000228552 0.002762651 0.012906216 0.019044817 -0.003506225 -0.012494774 0.017449390 -0.001054962 0.005958540 0.000705221 -0.005042975 -0.002626487 -0.001504712 0.006160577 -0.001426501 0.001181120 0.006077057 0.003018729 -0.001176132 0.004095774 -0.005513309 -0.001334554 -0.003784356 0.004862390 -0.000227569 -0.005693321 -0.002593764 -0.000337456 -0.007131666 -0.001073752 0.006282448 0.001336561 0.004459531 -0.003270323 0.005533777 -0.003696100 0.006589480 -0.000992486 -0.004594061 -0.003428917 -0.005813476 0.003975980 0.006594165 0.006720433 0.000833207 0.006974800 -0.000916977 0.005143049 -0.002687618 0.157333069 0.028060141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.77138976639 -1390.77140322215 -0.000013455761 -1390.77139986323 0.000003358915 -1390.77140348128 -0.000003618049 -1390.77140352701 -0.000000045729 -1390.77140356063 -0.000000033616 -1390.77140356852 -0.000000007897 -1390.77140356875 -0.000000000225 -1390.77140356881 -0.000000000064 -1390.77140356881 0.000000000002 -1390.77140357 10 1.385058890963e+03 -7.049061727186e+03 2.380356117761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.318852 -18.800681 -18.795922 -18.795542 -18.783051 -18.782757 -9.980715 -9.978196 -9.971856 -9.960061 -9.958534 -9.947091 -9.944676 -9.944389 -9.940432 -9.940065 -9.939518 -9.933882 -9.925619 -9.925068 -9.923440 -9.923135 -7.909376 -5.928962 -5.928057 -5.926492 -1.001711 -0.972501 -0.971050 -0.916116 -0.898438 -0.826083 -0.802570 -0.759434 -0.731954 -0.712997 -0.705169 -0.676537 -0.658959 -0.649589 -0.620265 -0.601997 -0.581344 -0.559103 -0.539841 -0.510296 -0.507371 -0.486178 -0.477302 -0.463408 -0.455937 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15.952494 15.958568 15.958553 15.952174 15.952559 15.952486 15.952580 15.952353 15.954261 15.953951 15.955552 15.955391 15.954093 15.954154 18.407972 17.470670 17.476571 17.477036 2.581245 2.491098 2.507753 2.775972 2.869147 1.573378 1.538095 1.643301 1.728158 1.752940 1.685257 1.745555 1.797150 2.045597 1.734832 1.668053 1.793110 1.544616 1.567174 1.762059 1.279388 1.451563 2.164538 1.841360 1.820057 1.489523 1.421312 1.209631 1.180553 1.316970 1.997691 1.734099 1.250994 1.450719 1.460626 1.310048 1.493641 1.248934 2.087541 1.038643 1.496265 1.562422 1.455182 1.591612 1.417023 2.029677 1.886485 1.868478 1.863802 2.123069 2.153519 1.450135 1.432254 2.456443 2.176736 2.248124 1.476909 2.487706 2.419719 2.004196 1.621706 2.309342 1.642253 2.320033 2.434516 2.990404 2.014705 1.974823 1.488288 1.808089 1.298530 1.394593 1.234411 1.175861 1.280754 1.464689 1.462038 1.357794 1.574858 1.036299 1.602567 1.296583 1.914393 1.487386 1.593914 1.582032 1.613590 1.434945 1.129072 1.122853 1.194345 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5.394156 5.452793 13.805894 13.878553 13.876918 29.722897 57.409198 57.406210 57.409226 57.391867 57.391432 57.399272 57.397068 57.416922 57.412381 57.402989 57.407421 57.403995 57.394886 57.396395 57.391987 57.381742 105.861158 105.855567 105.852833 105.842974 105.840027 495.345637 1.385058890963D+03 PT10514.900S Tue Sep 5 05:26:27 2017 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 32 33 34 35 36 S O O O O O C C C C 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 1.171639 -0.259386 -0.257186 -0.582723 -0.544223 -0.523793 0.331937 0.362432 0.334134 0.327489 -0.183840 -0.170383 -0.387269 -0.259306 -0.408943 -0.243430 -0.420397 -0.420327 -0.250112 -0.247528 -0.547153 -0.547534 0.312719 0.283934 0.286789 0.277549 0.276815 0.241803 0.241691 0.227016 0.243381 0.235703 0.241778 0.227946 0.228492 0.400285 0.00000 -18.78276 -9.98072 -9.97820 -9.97186 -9.96006 -9.95853 -9.94709 -9.94468 -9.94439 -9.94043 -9.94006 -9.93952 -9.93388 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31885 -18.80068 -18.79592 -18.79554 -18.78305 -18.78276 -9.98072 -9.97820 -9.97186 -9.96006 -9.95853 -9.94709 -9.94468 -9.94439 -9.94043 -9.94006 -9.93952 -9.93388 -9.92562 -9.92507 -9.92344 -9.92314 -7.90938 -5.92896 -5.92806 -5.92649 -1.00171 -0.97250 -0.97105 -0.91612 -0.89844 -0.82608 -0.80257 -0.75943 -0.73195 -0.71300 -0.70517 -0.67654 -0.65896 -0.64959 -0.62027 -0.60200 -0.58134 -0.55910 -0.53984 -0.51030 -0.50737 -0.48618 -0.47730 -0.46341 -0.45594 -0.44465 -0.43911 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22732 0.97830 1.00455 1.16140 0.55344 1.79837 1.79668 1.79477 0.20889 0.20777 0.21026 0.71743 0.71017 0.65768 0.49482 0.27947 0.47718 1.13232 0.85944 0.93929 0.91491 1.35511 1.01869 1.05658 0.45402 0.23728 0.30655 1.13232 0.85943 0.93960 0.91482 1.35375 1.01444 1.06083 0.45239 0.23504 0.31283 1.13266 0.85919 0.96548 0.95963 1.07318 1.32026 0.94216 0.36801 0.56898 0.37610 1.13288 0.85886 0.98408 1.01147 1.24307 0.86214 1.15163 0.50201 0.30577 0.45404 1.13288 0.85886 0.98385 1.01200 1.11919 1.00488 1.13199 0.43831 0.38043 0.44324 1.17430 0.81372 0.74830 0.47913 0.91364 0.91184 0.79697 -0.07491 -0.34996 0.23068 1.17432 0.81374 0.74995 0.48441 0.92472 0.90776 0.78630 -0.07983 -0.36441 0.22421 1.17432 0.81374 0.75005 0.48158 0.92109 0.91203 0.78473 -0.07510 -0.35354 0.22330 1.17433 0.81373 0.75039 0.48416 0.92667 0.90790 0.78119 -0.05693 -0.36308 0.22299 1.17438 0.81370 0.76122 0.38179 0.94341 0.77253 0.82267 0.37984 0.01981 0.20130 1.17438 0.81371 0.75987 0.38044 0.94232 0.77123 0.82761 0.36639 0.01124 0.20617 1.17434 0.81386 0.75143 0.59576 0.90723 0.97539 0.73912 0.02668 0.20433 0.20355 1.17442 0.81383 0.74818 0.62104 0.78081 0.94046 0.85907 -0.06733 -0.04001 0.25788 1.17437 0.81396 0.75274 0.56895 0.91262 0.95151 0.74994 0.04635 0.19904 0.23547 1.17436 0.81404 0.75153 0.55674 0.95297 0.90537 0.76245 0.08512 0.03226 0.21865 1.17436 0.81398 0.75245 0.55909 0.91870 0.94599 0.75171 0.06115 0.20191 0.23953 1.17436 0.81398 0.75216 0.55977 0.90589 0.95767 0.75359 0.06424 0.19723 0.23973 1.17441 0.81412 0.75455 0.54175 0.93733 0.91919 0.74724 0.07553 0.03470 0.24235 1.17442 0.81412 0.75502 0.54216 0.94579 0.91133 0.74522 0.14385 -0.03589 0.24214 1.17439 0.81429 0.74771 0.69611 0.96842 0.92362 0.72962 0.19658 0.19021 0.08407 1.17439 0.81429 0.74727 0.69466 0.96361 0.91816 0.74031 0.19953 0.18628 0.08911 0.50337 0.17649 0.51145 0.20017 0.50763 0.20764 0.51334 0.20664 0.51328 0.20783 0.51546 0.24922 0.51548 0.24983 0.51274 0.25762 0.51270 0.24254 0.51243 0.25223 0.51304 0.24573 0.51265 0.25617 0.51264 0.25652 0.47424 0.14416 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 32 33 34 35 36 S O O O O O C C C C 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 0.980438 -0.274192 -0.275457 -0.565655 -0.505949 -0.505627 0.356278 0.378835 0.367796 0.358653 -0.270644 -0.253333 -0.391687 -0.088368 -0.404954 -0.253465 -0.418872 -0.418623 -0.241172 -0.238154 -0.525026 -0.527605 0.320141 0.288385 0.284733 0.280023 0.278890 0.235324 0.234688 0.229641 0.244765 0.235340 0.241232 0.231180 0.230839 0.381601 0.00000 -2.32437865e+00 -3.11014040e-01 7.90723885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9080 -0.7905 2.0098 6.2904 -139.0940 -123.1170 -138.1506 -2.1138 -14.2134 -1.2328 -5.6401 10.3369 -4.6967 -2.1138 -14.2134 -1.2328 -240.4244 -29.6229 3.5528 -73.7114 3.6955 -82.8204 -23.2192 -1.3012 34.6497 2.5045 -7635.9449 -2266.3220 -471.1252 2.0469 -427.7760 -114.5624 -15.0450 58.3493 -10.5081 -1769.8937 -1417.0829 -485.0661 -75.7734 -40.4009 6.6073 0 -1390.7714036 8.37E-9 2.364E-5 -4.1933051,7.6851979,-3.4918928,-1.5715528,-10.5673444,-0.9165937 C01 [X(C16H14O5S1)] -2.3243786 -0.311014 0.7907239 @ 0.000110734 -0.000122600 0.000033441 -0.000004395 0.000012755 -0.000011667 -0.000004372 -0.000001189 -0.000006153 0.000003008 -0.000009799 -0.000021055 0.000004885 0.000037435 0.000025242 -0.000061263 0.000079392 -0.000035752 -0.000009081 -0.000019660 0.000006187 0.000020926 0.000002461 -0.000001716 -0.000013617 0.000009748 -0.000002265 -0.000012250 0.000003343 0.000000762 0.000006002 -0.000010516 0.000001012 -0.000003448 0.000003477 0.000004267 0.000009803 0.000015811 -0.000000205 -0.000077262 -0.000047188 -0.000006916 -0.000042573 -0.000003334 0.000004986 0.000031464 0.000028335 -0.000006272 0.000030052 0.000000543 0.000000195 0.000021832 -0.000005002 0.000001373 -0.000012351 -0.000013073 0.000001345 -0.000004524 0.000027879 0.000001226 0.000008011 -0.000005064 0.000006921 -0.000001965 0.000005344 0.000011778 0.000005811 -0.000004855 -0.000003677 0.000005550 -0.000002526 -0.000000245 -0.000007665 -0.000008920 0.000000896 -0.000002980 0.000003683 0.000002459 -0.000008103 0.000006855 0.000004307 0.000004823 0.000008674 0.000001585 0.000000232 0.000003322 0.000003236 0.000004546 0.000002537 -0.000003276 0.000005907 0.000003195 0.000000750 0.000005079 0.000002170 -0.000003622 -0.000006496 0.000000695 0.000003195 -0.000002682 0.000003757 0.000000419 -0.000002919 -0.000000838 -0.000000503 -0.000000719 -0.000006847 -0.000012258 304.2331999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000162673 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2331999999998 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19881.inp" -scrdir="/scratch/" chk=000162673-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162673 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 32 16 16 16 16 16 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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| 0.000137 0.000048 0.077355 0.019449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.843686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.8753040638 256 596 256 83 83 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 36 36 36 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 0 0 0 0 0 304.2331999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405837 0.000000 6.899877 5.679022 0.000000 1.860050 5.943310 7.343551 0.000000 1.618396 5.072791 7.834043 2.830936 0.000000 1.619522 6.805703 7.368091 2.819668 2.808252 0.000000 4.133750 2.443056 3.773793 4.754781 4.536708 5.240924 0.000000 4.664773 3.778161 2.444550 5.226096 5.449366 5.427315 1.459051 0.000000 6.574248 2.451558 3.780961 7.063378 6.753792 7.706915 2.477178 2.881264 0.000000 6.920436 3.778528 2.450954 7.390564 7.396936 7.834937 2.870650 2.480419 1.457617 0.000000 5.278472 1.412347 4.266741 5.835223 5.352688 6.509776 1.421957 2.491384 1.422510 2.484664 0.000000 6.084457 4.263287 1.415749 6.580534 6.817430 6.804277 2.480088 1.420013 2.487454 1.423429 2.850993 0.000000 2.790630 2.853586 4.939997 3.546298 3.119882 4.070678 1.436538 2.495483 3.795033 4.306738 2.491014 3.785398 0.000000 1.867327 4.233614 5.074668 2.776763 2.866898 2.863965 2.417733 2.797709 4.894523 5.092135 3.729519 4.217444 1.381300 0.000000 4.117826 4.944712 2.868090 4.670250 5.254411 4.524771 2.501697 1.440879 4.321547 3.805738 3.799240 2.500004 2.860130 2.409891 0.000000 2.828093 5.148087 4.257681 3.493486 4.135470 3.159765 2.874785 2.466225 5.162635 4.946409 4.296526 3.768598 2.488777 1.427760 1.389671 0.000000 7.776097 2.880407 4.947040 8.218718 7.761000 8.995373 3.801583 4.319841 1.439375 2.496116 2.500239 3.793526 4.989333 6.197821 5.759943 6.574970 0.000000 8.343854 4.945096 2.875978 8.764795 8.833983 9.210246 4.309140 3.803171 2.493577 1.439160 3.789610 2.501157 5.745067 6.502655 4.999248 6.242786 2.849017 0.000000 9.016937 4.271387 5.137559 9.427972 9.094482 10.163136 4.935648 5.150073 2.458888 2.855363 3.765972 4.278594 6.228565 7.352257 6.562823 7.549084 1.391172 2.457004 0.000000 9.268943 5.137474 4.267412 9.672561 9.575240 10.259172 5.141119 4.939397 2.852006 2.459443 4.274312 3.767525 6.548363 7.483323 6.239488 7.404724 2.455326 1.391569 1.437982 0.000000 5.782817 1.482189 6.451384 6.669169 5.161979 7.073546 3.311836 4.597041 3.296297 4.579500 2.440005 5.073890 3.523615 4.820738 5.688879 5.801518 3.508637 5.661790 4.810556 5.753240 0.000000 7.458342 6.438788 1.480844 8.181922 8.359527 7.711951 4.576066 3.299775 4.574756 3.292088 5.064199 2.435863 5.665205 5.709347 3.523137 4.821389 5.660258 3.508242 5.754489 4.811209 6.928022 0.000000 2.918735 2.512547 5.915794 3.629390 2.677862 4.394857 2.196782 3.490117 4.148727 4.954413 2.732234 4.671784 1.094079 2.169063 3.953873 3.479936 5.119252 6.368008 6.455797 6.993501 3.044519 6.641012 0.000000 4.989822 5.907673 2.503215 5.444435 6.237627 5.148244 3.483082 2.181932 4.947117 4.134817 4.668918 2.717400 3.953082 3.415705 1.093622 2.161873 6.360060 5.102988 6.982856 6.440401 6.656542 3.036440 5.046589 0.000000 2.930980 6.206305 4.931337 3.506894 4.438472 2.720698 3.967335 3.471006 6.238004 5.935070 5.389251 4.674456 3.459986 2.191991 2.178627 1.093424 7.657296 7.172525 8.601187 8.386971 6.813761 5.374013 4.357640 2.529180 0.000000 7.812780 2.518145 5.910388 8.240445 7.585237 9.138973 4.132524 4.947291 2.181475 3.479103 2.717339 4.664310 5.093774 6.407633 6.362490 6.999376 1.094073 3.942393 2.169359 3.455888 3.015909 6.630942 4.986611 7.080951 8.092581 0.000000 8.788625 5.908010 2.511232 9.182590 9.435598 9.511272 4.936132 4.131632 3.477133 2.181058 4.661018 2.717795 6.348232 6.922432 5.102224 6.440985 3.942357 1.094037 3.456989 2.169509 6.633398 3.017905 7.087642 4.968772 7.266880 5.035199 0.000000 9.932731 4.924080 6.203857 10.320696 9.902125 11.131464 5.913590 6.221777 3.453703 3.950342 4.656527 5.373633 7.144041 8.325604 7.642500 8.595555 2.159792 3.439678 1.095198 2.194384 5.340148 6.778683 7.263864 8.076887 9.657445 2.506786 4.352320 0.000000 10.330713 6.204504 4.917704 10.709511 10.665435 11.284834 6.212453 5.915974 3.947138 3.453741 5.369517 4.657254 7.627993 8.527706 7.153788 8.373553 3.438214 2.159512 2.194055 1.095328 6.777102 5.341278 8.087777 7.246507 9.322657 4.351633 2.505807 2.513939 0.000000 6.692854 2.141441 6.377436 7.635915 6.158019 7.891259 3.792995 4.869550 3.124766 4.361113 2.736403 5.061361 4.309244 5.576591 6.072409 6.386944 3.059878 5.238142 4.197211 5.170320 1.106658 6.721056 4.013779 6.942462 7.419184 2.619853 6.230244 4.648682 6.127623 0.000000 6.177315 2.067980 7.484239 6.961820 5.316088 7.548831 4.197623 5.562916 4.184195 5.547481 3.331437 6.088495 4.187382 5.474091 6.609038 6.593375 4.174585 6.584180 5.456969 6.546430 1.100055 8.014461 3.465097 7.614360 7.572992 3.438822 7.592885 5.828695 7.539119 1.809791 0.000000 5.077601 2.141088 6.388729 6.210793 4.431483 6.245901 3.161464 4.397057 3.785779 4.859223 2.748385 5.073014 3.103641 4.238913 5.287567 5.244063 4.298009 6.050130 5.574917 6.342060 1.106573 6.730135 2.666554 6.274512 6.186568 3.987732 6.925249 6.205888 7.382310 1.808834 1.806896 0.000000 8.205322 7.475694 2.068516 8.834237 9.222987 8.330296 5.546145 4.187470 5.547473 4.185249 6.083388 3.331321 6.589269 6.503136 4.185326 5.462099 6.587320 4.179903 6.552604 5.463142 8.016438 1.100416 7.602345 3.454685 5.859870 7.594964 3.446887 7.545475 5.835322 7.810287 9.098840 7.819467 0.000000 8.067247 6.367118 2.141259 8.880806 8.801975 8.418613 4.849571 3.786225 4.358413 3.124141 5.052404 2.736789 6.048094 6.296884 4.313038 5.589838 5.239488 3.063693 5.175255 4.202061 6.720327 1.106801 6.927875 4.008326 6.241666 6.230541 2.626362 6.133052 4.654158 6.342773 7.808349 6.603169 1.808815 0.000000 6.783030 6.362969 2.140778 7.683100 7.692263 6.896247 4.363780 3.138276 4.844897 3.773324 5.051511 2.735992 5.251003 5.142163 3.093392 4.224983 6.039753 4.291969 6.336167 5.569874 6.719853 1.106950 6.240498 2.664869 4.698767 6.913141 3.986282 7.377198 6.202899 6.595702 7.808133 6.351118 1.808555 1.807214 0.000000 2.361198 6.763722 8.319998 1.001672 3.067506 3.003013 5.714508 6.212631 8.020481 8.384582 6.760488 7.575680 4.448528 3.672960 5.607780 4.370944 9.143649 9.763028 10.376257 10.656800 7.410086 9.126388 4.406934 6.342426 4.233283 9.109731 10.183826 11.247802 11.697834 8.415030 7.609366 6.919207 9.759592 9.837989 8.587674 0.000000 C16H14O5S 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 0 0 0 0 0 304.2331999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,13,14,10,9,8,7,12,11,4,5,6,3,2,1/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36SOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;;s9;s2s7s9;s3s8s10;s7;s1s13;s8;s14s15;s9;s10;s17;s18s19;s2;s3;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4729021 0.1543264 0.1235950 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= 13530 NPrTT= 69138 LenC2= 11608 LenP2D= 36699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.89D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1390.13048160182 -1390.31382034040 -0.183338738589 -1389.98113311919 0.332687221216 -1389.94629241509 0.034840704101 -1390.74337840212 -0.797085987030 -1390.72104615025 0.022332251867 -1390.73031164029 -0.009265490042 -1390.76788143789 -0.037569797594 -1390.77148072482 -0.003599286930 -1390.77160409595 -0.000123371136 -1390.77162712741 -0.000023031459 -1390.77163293381 -0.000005806403 -1390.77140916450 0.000223769311 -1390.77140564034 0.000003524165 -1390.77140979747 -0.000004157131 -1390.77140959257 0.000000204901 -1390.77140983798 -0.000000245406 -1390.77140985508 -0.000000017103 -1390.77140985741 -0.000000002331 -1390.77140985779 -0.000000000375 -1390.77140985790 -0.000000000115 -1390.77140985794 -0.000000000041 -1390.77140986 22 1.385058903234e+03 -7.049061869807e+03 2.380356252652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587825. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.24D+03 2.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.16D+02 3.95D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.83D+00 2.00D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.70D-03 6.31D-03. 94 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.00D-07 4.77D-05. 17 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.10D-11 7.83D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 9.94D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.773 19.201 241.694 -7.047 -0.536 114.878 759.302 66.541 609.972 -35.590 1.379 231.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.300S Tue Sep 5 05:43:15 2017 -88.31885 -18.80068 -18.79592 -18.79554 -18.78305 -18.78276 -9.98072 -9.97819 -9.97186 -9.96006 -9.95853 -9.94709 -9.94468 -9.94439 -9.94043 -9.94006 -9.93952 -9.93388 -9.92562 -9.92507 -9.92344 -9.92313 -7.90938 -5.92896 -5.92806 -5.92649 -1.00171 -0.97250 -0.97105 -0.91612 -0.89844 -0.82608 -0.80257 -0.75943 -0.73195 -0.71300 -0.70517 -0.67654 -0.65896 -0.64959 -0.62026 -0.60200 -0.58134 -0.55910 -0.53984 -0.51030 -0.50737 -0.48618 -0.47730 -0.46341 -0.45594 -0.44465 -0.43911 -0.42510 -0.42298 -0.41615 -0.41429 -0.40702 -0.40595 -0.40247 -0.39502 -0.38852 -0.37919 -0.37280 -0.36271 -0.35008 -0.34561 -0.32996 -0.32770 -0.32694 -0.30905 -0.28492 -0.28383 -0.27425 -0.27213 -0.26305 -0.25739 -0.25420 -0.24707 -0.24474 -0.24143 -0.23977 -0.19402 -0.12286 -0.11285 -0.07957 -0.05871 -0.04360 -0.01900 -0.00703 0.00391 0.01347 0.03121 0.03174 0.05082 0.07437 0.08277 0.08682 0.09486 0.10657 0.11078 0.12018 0.12190 0.13181 0.13787 0.13998 0.14416 0.14544 0.15020 0.15438 0.17100 0.18388 0.18771 0.19874 0.19913 0.20243 0.21075 0.21460 0.22410 0.24057 0.24729 0.24893 0.26083 0.26256 0.26404 0.27287 0.27913 0.28444 0.29048 0.29349 0.30397 0.30980 0.31897 0.32896 0.33639 0.34332 0.34968 0.35282 0.35963 0.36285 0.36696 0.37076 0.37526 0.38634 0.39284 0.39832 0.39896 0.41101 0.41553 0.42119 0.42328 0.42970 0.43773 0.44598 0.45071 0.46342 0.47381 0.48907 0.49363 0.50403 0.51548 0.52290 0.53600 0.54166 0.55217 0.55947 0.56892 0.59124 0.59736 0.60584 0.61226 0.61955 0.63004 0.64025 0.66503 0.67247 0.67798 0.69116 0.70934 0.72008 0.73893 0.75067 0.78206 0.79242 0.79947 0.81285 0.82302 0.83820 0.84962 0.86352 0.87452 0.87963 0.88752 0.89284 0.91559 0.92621 0.94042 0.94847 0.95470 0.96989 0.97780 0.99848 1.01693 1.03286 1.03811 1.05975 1.06440 1.07294 1.09979 1.11144 1.13175 1.13242 1.13574 1.14742 1.15514 1.18586 1.21561 1.23089 1.23495 1.25399 1.26717 1.29902 1.31418 1.35557 1.39364 1.45083 1.47818 1.59532 1.69636 1.74505 5.01187 5.05204 5.08556 7.32670 22.23283 22.43186 22.47225 22.50496 22.51113 22.55019 22.55635 22.59628 22.60214 22.66398 22.69513 22.71030 22.74518 22.76734 22.76812 22.80462 41.35575 41.41124 41.45116 41.53428 41.55306 191.56207 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 32 33 34 35 36 S O O O O O C C C C 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 0.980433 -0.274189 -0.275479 -0.565656 -0.505956 -0.505630 0.356363 0.378880 0.367871 0.358624 -0.270723 -0.253247 -0.391690 -0.088355 -0.404963 -0.253533 -0.418902 -0.418726 -0.241184 -0.238120 -0.524996 -0.527593 0.320127 0.288380 0.284746 0.280029 0.278912 0.235328 0.234674 0.229635 0.244757 0.235334 0.241231 0.231173 0.230839 0.381604 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 16 17 18 19 20 21 22 S O O O O O C C C C C C C C C C C C C C C C 0.980433 -0.274189 -0.275479 -0.184052 -0.505956 -0.505630 0.356363 0.378880 0.367871 0.358624 -0.270723 -0.253247 -0.071563 -0.088355 -0.116583 0.031214 -0.138873 -0.139815 -0.005856 -0.003445 0.184729 0.175650 0.00000 -2.35382949e+00 2.19195676e-01 -7.32310551e-01 3.82773024e+02 1.92006776e+01 2.41693672e+02 -7.04688166e+00 -5.36320353e-01 1.14877836e+02 -7.1434 -0.0010 -0.0005 0.0016 7.7444 9.9366 23.9911 37.1709 46.7675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9563 37.1391 46.7322 56.9560 70.6727 92.2640 109.8898 127.8998 136.5126 148.1281 148.8219 160.4891 187.1470 195.2236 208.1753 234.4317 256.5805 270.2285 287.5670 296.0257 321.3304 350.4115 363.1726 389.3201 414.2896 426.1558 457.5321 471.3923 476.8031 484.2470 521.5472 565.4548 587.3812 614.3911 639.9755 651.0880 667.4068 697.1055 745.2958 752.3349 788.3145 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