Gaussian 09 GINC-KIMIK2064 CBGUSER 000146648 EM64L-G09RevD.01 20-Jul-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 288.2370999999998 0 1 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14897.inp" -scrdir="/scratch/" chk=000146648.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146648 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 32 16 16 16 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R39 R40 R41 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 19 19 19 20 20 20 21 21 21 8 19 11 17 20 18 21 7 9 11 8 14 27 8 10 22 23 12 24 25 12 26 13 28 14 16 15 17 29 18 30 18 31 32 33 34 35 36 37 38 39 1.8366 1.8045 1.2329 1.3608 1.4268 1.3609 1.4269 1.4685 1.4596 1.3834 1.4482 1.38 1.0155 1.5324 1.5048 1.0969 1.0967 1.4833 1.094 1.0941 1.3354 1.0808 1.4884 1.0799 1.4058 1.4134 1.4163 1.3948 1.0907 1.3921 1.0892 1.3835 1.0926 1.0942 1.0922 1.0946 1.0933 1.0946 1.0934 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 17 18 7 7 9 8 8 14 5 5 5 8 8 10 1 1 1 6 6 7 5 5 5 12 12 24 7 7 12 2 2 5 9 9 10 11 11 14 6 6 13 14 14 17 13 13 18 3 3 15 4 4 16 1 1 1 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 9 11 11 14 27 27 8 10 22 10 22 22 6 7 23 7 23 23 12 24 25 24 25 25 12 26 26 5 13 13 10 28 28 14 16 16 13 15 15 17 29 29 18 30 30 15 18 18 16 17 17 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 97.6896 117.0772 117.071 112.4927 126.9459 120.5421 129.0156 114.8612 116.1165 108.1757 101.1813 107.6917 115.9107 112.7608 110.1699 106.6218 112.6648 106.6051 110.9253 108.8908 110.9137 102.9286 109.4225 109.4675 112.3737 112.5395 109.8568 112.0957 124.4859 123.4032 122.5858 117.7228 119.6731 111.0614 124.347 124.5853 126.0437 114.0671 119.8225 127.067 115.848 117.0598 122.706 119.2086 118.0834 121.5296 120.4736 117.996 119.6726 120.8536 119.4733 119.7089 120.8829 119.408 112.1505 108.1537 111.7891 107.2938 109.993 107.2165 110.4868 108.2511 110.6044 108.6727 110.1044 108.6586 108.2446 110.6034 110.4903 108.6584 108.6709 110.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 19 19 19 8 8 8 20 20 17 17 17 21 21 18 18 18 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 14 14 14 27 27 27 8 8 27 27 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 5 5 24 24 25 25 7 7 26 26 2 2 5 5 11 11 16 16 11 11 14 14 6 6 13 13 14 14 29 29 13 13 30 30 3 3 15 15 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 19 19 19 17 17 20 20 20 18 18 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 7 23 31 32 33 15 18 34 35 36 16 17 37 38 39 8 10 22 8 10 22 12 24 25 12 24 25 2 13 2 13 1 7 23 1 7 23 13 15 13 15 1 6 23 1 6 23 1 6 23 12 26 12 26 12 26 10 28 10 28 10 28 9 28 9 28 14 16 14 16 6 15 6 15 18 30 18 30 17 29 17 29 3 18 3 18 4 17 4 17 4 16 4 16 61.9084 -60.0011 178.1151 -59.5059 -177.6214 64.5695 90.2386 -90.0076 -61.3438 179.7686 60.8296 90.1711 -90.0047 179.7406 60.8063 -61.3759 117.3479 -4.9088 -120.5018 -61.047 176.6964 61.1033 4.7701 -114.9032 124.6565 -176.7193 63.6074 -56.833 175.7397 -5.8564 -2.5384 175.8656 -157.8846 -34.8813 87.4468 23.1094 146.1127 -91.5592 -10.1097 167.993 168.8858 -13.0115 -160.5805 79.9767 -41.1672 -47.8496 -167.2924 71.5637 80.4325 -39.0103 -160.1542 3.1975 -175.4192 -113.516 67.8673 116.9397 -61.677 -2.5828 176.5434 115.0271 -65.8467 -120.3247 58.8015 -0.4233 -179.5469 178.211 -0.9127 -144.3734 32.6276 37.1459 -145.8532 -5.1925 176.7248 177.964 -0.1187 -177.2881 3.0182 -0.083 -179.7767 -178.1963 1.2731 0.1037 179.5731 179.8738 0.1165 0.3987 -179.3586 -179.8663 0.3069 -0.1653 -179.9921 0.1024 179.9271 179.8567 -0.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12163 LenP2D= 38513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00336 0.00405 0.00786 0.01044 0.01167 0.01258 0.01294 0.01388 0.01483 0.01536 0.01576 0.01711 0.01847 0.01877 0.01963 0.02007 0.02036 0.02054 0.02148 0.02241 0.02304 0.03446 0.04123 0.04445 0.04677 0.05234 0.05642 0.06083 0.06792 0.07286 0.07969 0.08626 0.09529 0.09816 0.10194 0.10332 0.10372 0.10704 0.10793 0.12323 0.13497 0.15223 0.15367 0.15868 0.15943 0.15990 0.15998 0.16005 0.16007 0.16020 0.16066 0.16133 0.16162 0.16503 0.16738 0.18734 0.20821 0.21193 0.21823 0.22346 0.22675 0.23239 0.23929 0.24191 0.24436 0.24912 0.24967 0.25354 0.26211 0.27976 0.29783 0.30074 0.31353 0.32105 0.33173 0.33998 0.34050 0.34224 0.34245 0.34280 0.34283 0.34355 0.34370 0.34423 0.34436 0.34519 0.34580 0.34637 0.34753 0.34840 0.34996 0.35891 0.36011 0.36243 0.37517 0.39773 0.40611 0.41269 0.41450 0.44148 0.45146 0.45467 0.45669 0.46742 0.48613 0.49827 0.51760 0.53470 0.56726 0.86995 RFO step: Lambda=-1.06357533D-07. 1 2 3 0.00164247 0.00000207 0.00000000 0.00000106 0.00000019 0.00000019 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 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.69589 3.56346 2.41199 2.66294 2.80521 2.67970 2.79870 2.80987 2.81034 2.61918 2.73733 2.67457 1.93361 2.91816 2.87539 2.09903 2.08813 2.86105 2.09438 2.09353 2.56259 2.06223 2.83349 2.06514 2.71245 2.68345 2.69424 2.65383 2.07167 2.64696 2.06818 2.70023 2.08098 2.08083 2.07979 2.09042 2.07939 2.08548 2.08017 2.09037 2.09138 1.75108 2.01521 1.98405 1.96354 2.18145 2.09848 2.24137 1.97861 2.00092 1.95391 1.78165 1.92214 1.96716 1.88580 1.95275 1.94642 1.92135 1.75233 1.96716 1.94310 1.92227 1.78387 1.94296 1.91885 1.97499 1.98507 1.85921 1.94430 2.11739 2.22129 2.10353 2.12269 2.05694 1.95073 2.13573 2.19672 2.19016 2.01556 2.07257 2.17460 2.03738 2.06570 2.12880 2.10065 2.05370 2.13812 2.06185 2.08266 2.05116 2.14395 2.08633 2.08578 2.12404 2.07257 1.91264 1.85553 1.94355 1.90812 1.92815 1.91428 1.91439 1.83625 1.93701 1.91951 1.91848 1.93675 1.84292 1.93664 1.92312 1.92645 1.91744 1.91620 1.03189 -1.16510 3.09190 -0.72707 -2.78735 1.41154 2.17457 -1.03105 -1.15923 3.06008 0.96403 1.94235 -1.24276 3.12164 1.03412 -1.09192 2.07342 -0.03481 -2.11133 -1.36864 2.80631 0.72980 0.02577 -2.08767 2.13945 -2.83135 1.33839 -0.71767 -2.85155 0.28215 -0.03197 3.10173 -1.91697 0.25452 2.42466 0.82826 2.99974 -1.11331 -0.80102 2.45547 2.74112 -0.28557 -3.11302 0.98498 -1.19655 -1.11616 2.98184 0.80031 1.05066 -1.13453 2.96712 0.03146 -3.13026 -2.06754 1.05393 2.08619 -1.07553 -0.00466 3.13425 2.08650 -1.05777 -2.07195 1.06696 -0.01742 3.12697 -3.13740 0.00699 -2.59546 0.43807 0.55412 -2.69554 -0.04224 2.98274 -3.07255 -0.04758 -3.02773 0.07760 0.01353 3.11885 3.05891 -0.07334 0.02476 -3.10749 3.11280 0.03305 -0.03789 -3.11765 -3.13966 0.04416 0.03862 -3.06075 0.04162 3.14001 3.11794 -0.06685 0.00007 0.00002 0.00001 0.00006 -0.00009 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00001 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 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00033 -0.00009 0.00003 0.00009 -0.00026 -0.00003 -0.00013 -0.00007 -0.00004 -0.00004 -0.00015 -0.00012 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00034 -0.00016 0.00025 0.00002 -0.00008 0.00013 0.00002 -0.00009 -0.00001 -0.00012 0.00001 0.00010 -0.00019 0.00009 0.00011 0.00007 -0.00001 -0.00010 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-0.00003 0.00006 0.00006 -0.00011 0.00006 -0.00011 0.00015 -0.00004 -0.00007 -0.00004 -0.00001 -0.00001 0.00008 0.00003 0.00009 0.00005 0.00002 -0.00006 0.00002 -0.00011 -0.00001 0.00007 -0.00005 0.00000 -0.00005 0.00004 0.00032 0.00043 0.00041 0.00035 0.00042 0.00041 -0.00046 -0.00045 0.00055 0.00056 0.00065 0.00161 0.00150 -0.00067 -0.00071 -0.00077 0.00011 0.00002 0.00003 0.00015 0.00006 0.00007 0.00002 0.00006 0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00003 0.00006 0.00009 -0.00143 -0.00155 -0.00136 -0.00033 -0.00045 -0.00025 0.00118 0.00099 0.00007 -0.00012 0.00046 0.00067 0.00040 0.00051 0.00072 0.00046 0.00048 0.00069 0.00043 -0.00005 0.00008 -0.00007 0.00005 -0.00002 0.00010 -0.00005 -0.00002 -0.00010 -0.00007 -0.00008 -0.00005 0.00006 0.00003 -0.00008 -0.00011 -0.00051 -0.00005 -0.00053 -0.00008 0.00018 0.00038 -0.00028 -0.00008 -0.00045 -0.00011 -0.00002 0.00032 0.00030 0.00020 0.00010 0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00001 0.00011 -0.00034 -0.00023 0.00001 -0.00011 0.00002 -0.00010 0.00044 0.00000 0.00005 0.00024 -0.00036 -0.00012 -0.00013 -0.00004 -0.00009 -0.00005 -0.00009 -0.00010 0.00004 0.00006 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00005 -0.00011 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00007 0.00001 -0.00005 0.00001 0.00024 -0.00040 0.00045 -0.00001 0.00005 0.00003 0.00028 -0.00005 0.00005 -0.00014 0.00002 0.00012 -0.00011 0.00002 0.00009 -0.00010 -0.00001 -0.00017 0.00008 0.00015 0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00004 -0.00005 0.00009 -0.00003 -0.00011 0.00013 0.00000 -0.00008 0.00008 -0.00006 -0.00002 0.00008 0.00014 -0.00002 -0.00011 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00020 -0.00032 0.00014 -0.00021 0.00027 -0.00009 -0.00017 0.00009 -0.00001 0.00000 0.00003 0.00005 0.00025 0.00019 0.00010 -0.00008 -0.00020 -0.00023 0.00000 0.00015 -0.00002 0.00001 -0.00009 -0.00005 0.00063 0.00061 0.00067 0.00040 0.00043 0.00032 -0.00216 -0.00180 0.00179 0.00166 0.00177 0.00305 0.00254 -0.00115 -0.00124 -0.00126 -0.00024 -0.00006 -0.00022 0.00006 0.00024 0.00007 0.00004 0.00008 0.00007 -0.00025 -0.00020 -0.00022 -0.00001 0.00006 0.00030 0.00037 -0.00103 -0.00106 -0.00086 -0.00017 -0.00020 0.00000 0.00114 0.00095 0.00029 0.00009 0.00032 0.00040 0.00013 0.00019 0.00027 0.00000 0.00024 0.00032 0.00005 0.00006 0.00009 0.00027 0.00030 0.00025 0.00029 0.00000 0.00008 -0.00003 0.00005 -0.00005 0.00002 -0.00004 -0.00012 -0.00008 -0.00016 0.00005 0.00000 -0.00003 -0.00007 -0.00042 -0.00022 -0.00037 -0.00017 0.00006 0.00022 0.00001 0.00018 0.00033 0.00028 0.00013 0.00009 0.00039 0.00006 0.00043 0.00011 -0.00030 0.00018 -0.00047 0.00001 -0.00008 -0.00059 0.00029 -0.00022 3.69633 3.56346 2.41203 2.66318 2.80485 2.67958 2.79857 2.80983 2.81025 2.61913 2.73724 2.67447 1.93365 2.91822 2.87541 2.09899 2.08813 2.86104 2.09439 2.09353 2.56258 2.06222 2.83344 2.06513 2.71251 2.68344 2.69430 2.65372 2.07167 2.64694 2.06817 2.70020 2.08096 2.08082 2.07978 2.09044 2.07941 2.08555 2.08017 2.09032 2.09139 1.75133 2.01481 1.98450 1.96353 2.18150 2.09851 2.24165 1.97856 2.00097 1.95377 1.78167 1.92226 1.96705 1.88582 1.95284 1.94631 1.92134 1.75216 1.96724 1.94324 1.92229 1.78390 1.94294 1.91889 1.97495 1.98507 1.85922 1.94426 2.11734 2.22139 2.10351 2.12258 2.05707 1.95074 2.13565 2.19680 2.19010 2.01553 2.07265 2.17474 2.03736 2.06559 2.12878 2.10067 2.05370 2.13810 2.06189 2.08264 2.05136 2.14363 2.08646 2.08558 2.12431 2.07248 1.91247 1.85562 1.94354 1.90813 1.92819 1.91433 1.91464 1.83643 1.93710 1.91942 1.91828 1.93652 1.84293 1.93679 1.92310 1.92646 1.91735 1.91615 1.03253 -1.16448 3.09258 -0.72667 -2.78692 1.41186 2.17241 -1.03286 -1.15744 3.06174 0.96581 1.94539 -1.24023 3.12049 1.03288 -1.09318 2.07318 -0.03487 -2.11155 -1.36858 2.80655 0.72988 0.02581 -2.08759 2.13952 -2.83160 1.33819 -0.71789 -2.85156 0.28221 -0.03167 3.10211 -1.91800 0.25346 2.42380 0.82808 2.99954 -1.11331 -0.79989 2.45641 2.74141 -0.28548 -3.11269 0.98538 -1.19642 -1.11596 2.98211 0.80031 1.05090 -1.13421 2.96717 0.03152 -3.13016 -2.06727 1.05423 2.08644 -1.07524 -0.00466 3.13433 2.08648 -1.05772 -2.07201 1.06698 -0.01746 3.12685 -3.13748 0.00683 -2.59541 0.43807 0.55409 -2.69561 -0.04266 2.98252 -3.07292 -0.04774 -3.02767 0.07782 0.01354 3.11903 3.05924 -0.07306 0.02490 -3.10740 3.11319 0.03311 -0.03746 -3.11754 -3.13996 0.04435 0.03815 -3.06073 0.04154 3.13943 3.11822 -0.06707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.007185 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405138e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 19 19 19 20 20 20 21 21 21 8 19 11 17 20 18 21 7 9 11 8 14 27 8 10 22 23 12 24 25 12 26 13 28 14 16 15 17 29 18 30 18 31 32 33 34 35 36 37 38 39 1.9558 1.8857 1.2764 1.4092 1.4845 1.418 1.481 1.4869 1.4872 1.386 1.4485 1.4153 1.0232 1.5442 1.5216 1.1108 1.105 1.514 1.1083 1.1078 1.3561 1.0913 1.4994 1.0928 1.4354 1.42 1.4257 1.4043 1.0963 1.4007 1.0944 1.4289 1.1012 1.1011 1.1006 1.1062 1.1004 1.1036 1.1008 1.1062 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 17 18 7 7 9 8 8 14 5 5 5 8 8 10 1 1 1 6 6 7 5 5 5 12 12 24 7 7 12 2 2 5 9 9 10 11 11 14 6 6 13 14 14 17 13 13 18 3 3 15 4 4 16 1 1 1 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 9 11 11 14 27 27 8 10 22 10 22 22 6 7 23 7 23 23 12 24 25 24 25 25 12 26 26 5 13 13 10 28 28 14 16 16 13 15 15 17 29 29 18 30 30 15 18 18 16 17 17 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 100.3298 115.4633 113.6778 112.5024 124.988 120.2339 128.4213 113.3663 114.6441 111.951 102.0809 110.1305 112.7101 108.0483 111.8846 111.5214 110.0851 100.4008 112.7098 111.3312 110.1378 102.2085 111.3233 109.9422 113.1585 113.7359 106.525 111.4003 121.3173 127.2708 120.5236 121.621 117.8538 111.7688 122.3681 125.8628 125.4872 115.4829 118.7494 124.5953 116.733 118.3556 121.9714 120.3581 117.6684 122.5051 118.1352 119.3275 117.5226 122.8391 119.5377 119.5066 121.6983 118.7493 109.5862 106.314 111.3574 109.3273 110.475 109.6802 109.6866 105.2092 110.9823 109.9796 109.9208 110.9678 105.5918 110.9613 110.1866 110.3777 109.861 109.7904 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 19 19 19 8 8 8 20 20 17 17 17 21 21 18 18 18 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 14 14 14 27 27 27 8 8 27 27 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 5 5 24 24 25 25 7 7 26 26 2 2 5 5 11 11 16 16 11 11 14 14 6 6 13 13 14 14 29 29 13 13 30 30 3 3 15 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 19 19 19 17 17 20 20 20 18 18 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 7 23 31 32 33 15 18 34 35 36 16 17 37 38 39 8 10 22 8 10 22 12 24 25 12 24 25 2 13 2 13 1 7 23 1 7 23 13 15 13 15 1 6 23 1 6 23 1 6 23 12 26 12 26 12 26 10 28 10 28 10 28 9 28 9 28 14 16 14 16 6 15 6 15 18 30 18 30 17 29 17 29 3 18 3 18 4 17 4 17 4 16 4 59.1231 -66.755 177.153 -41.6581 -159.7034 80.8755 124.5939 -59.0751 -66.4188 175.3299 55.2351 111.2883 -71.205 178.8568 59.251 -62.5622 118.798 -1.9947 -120.9701 -78.4174 160.7899 41.8145 1.4765 -119.6148 122.5814 -162.2245 76.6842 -41.1195 -163.3816 16.1662 -1.8317 177.7161 -109.8341 14.5831 138.9225 47.4555 171.8727 -63.7879 -45.8953 140.6879 157.0547 -16.3621 -178.3627 56.4353 -68.5575 -63.951 170.847 45.8543 60.1982 -65.0038 170.0035 1.8027 -179.3505 -118.4612 60.3855 119.5298 -61.6234 -0.267 179.5792 119.5478 -60.606 -118.7142 61.132 -0.998 179.1622 -179.76 0.4003 -148.7088 25.0996 31.7487 -154.443 -2.4202 170.8982 -176.0443 -2.7259 -173.4761 4.446 0.7751 178.6972 175.2625 -4.2021 1.4189 -178.0458 178.3504 1.8934 -2.1712 -178.6282 -179.8891 2.5305 2.2126 -175.3678 2.3844 179.9094 178.6445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.2370999999998 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.011935 0.000000 7.143968 6.225272 0.000000 8.130009 4.911172 2.779884 0.000000 4.069312 2.295868 6.541831 5.998289 0.000000 2.644238 4.232863 4.748827 5.574837 3.067262 0.000000 2.809013 3.670606 6.506335 6.520749 1.468475 2.455783 0.000000 1.836598 4.191452 6.139471 6.652426 2.430788 1.448188 1.532447 0.000000 4.845158 2.798093 7.960092 7.178777 1.459603 4.397473 2.434510 3.466558 0.000000 3.165768 4.560328 7.990371 7.910605 2.297321 3.816093 1.504753 2.574478 2.325315 0.000000 4.893681 1.232947 5.650328 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6.452073 0.000000 4.439863 5.798940 2.580025 4.628096 5.188125 2.636937 4.783502 3.928980 6.648466 6.216645 4.785436 7.089506 3.458673 2.194182 1.096280 3.892026 2.145651 3.428519 3.919474 3.724609 5.150757 4.544637 4.661670 6.994499 7.245866 6.607896 2.317831 8.159739 0.000000 6.863828 2.494664 4.642555 2.650340 3.916489 4.676719 4.728747 5.359312 4.910206 5.962884 2.611784 6.042402 2.163318 3.441214 3.889894 1.094435 3.427580 2.159049 6.341721 5.113203 3.642495 4.404759 6.069228 5.375220 4.681382 6.854263 5.459220 6.999829 4.985628 0.000000 2.482086 5.999059 4.695114 5.959359 4.543168 2.743190 3.435532 2.929938 5.851495 4.519225 4.760680 5.719626 3.874731 2.879612 2.998656 4.667792 4.005526 4.734415 1.101206 6.125707 6.068145 2.852112 3.935242 6.530059 6.466941 4.539698 2.906239 6.689260 2.897561 5.589662 0.000000 2.436160 7.552626 6.205153 7.658243 5.800835 4.142019 4.442158 3.887637 6.904855 5.062790 6.295757 6.399648 5.594227 4.605727 4.710510 6.432715 5.710668 6.492582 1.101125 7.653771 7.600584 3.935299 4.682284 7.608164 7.583333 4.680278 4.111945 7.206831 4.377132 7.309842 1.796597 0.000000 2.505746 6.315766 6.243486 6.983338 4.575809 3.835895 3.240469 3.328978 5.589371 3.800848 5.122954 5.084249 4.657606 4.081721 4.566376 5.493457 5.443221 5.841255 1.100576 7.687167 6.950128 2.489319 4.270745 6.447464 6.118373 3.529426 4.247972 5.898434 4.659692 6.195493 1.808813 1.799997 0.000000 8.033199 6.905946 2.129236 3.690745 7.474049 5.681759 7.673422 7.110905 8.837508 9.188715 6.478310 9.739539 5.149646 4.720923 3.567319 4.614016 2.776580 3.502213 7.443944 1.106202 4.461202 7.437076 7.708424 9.000458 9.156597 9.814995 5.499626 10.818763 3.660225 5.361740 6.356909 7.897268 8.001444 0.000000 8.704790 8.032840 2.066747 3.864711 8.521126 6.709735 8.547073 8.068089 9.942473 10.059712 7.546082 10.735861 6.109896 5.673550 4.350520 5.398902 3.331454 4.048986 7.758949 1.100365 4.019026 8.098962 8.814988 10.260957 10.199480 10.585322 6.538947 11.827211 4.345322 6.114148 6.669680 8.053957 8.249045 1.807291 0.000000 8.583905 6.660257 2.143532 2.325655 7.537047 6.284177 7.830420 7.606324 8.868035 9.337208 6.389114 9.829303 5.072962 5.044031 4.002155 4.100079 2.713475 2.805254 7.723154 1.103586 2.927446 7.413155 8.348472 9.168588 8.982585 10.003960 6.361804 10.900951 4.438806 4.617866 6.631836 8.244829 8.056065 1.809277 1.815984 0.000000 9.349312 6.800643 4.006088 2.069170 7.845799 7.482518 8.140605 8.461920 9.026190 9.479830 6.695415 9.910837 5.607083 6.087422 5.423467 4.292278 4.096319 3.327066 8.107359 3.980034 1.100777 7.424997 9.390349 9.598981 8.820385 10.113376 7.897528 10.902693 6.142618 4.306763 7.164983 8.677497 8.021631 4.912285 4.317510 3.175501 0.000000 8.003652 6.712511 2.577143 2.142229 7.256176 6.342864 7.266318 7.363546 8.593172 8.660588 6.274873 9.303269 4.954245 5.039250 4.139931 3.922072 2.895898 2.713986 6.667887 3.058150 1.106177 6.508834 8.338391 9.201686 8.591874 9.174730 6.626878 10.343521 4.678653 4.375160 5.687452 7.122571 6.713405 4.087496 3.332057 2.740295 1.811995 0.000000 7.946512 5.827797 3.904741 2.132933 6.535943 6.380695 6.683160 7.156690 7.709791 7.941099 5.548347 8.438363 4.515577 5.041852 4.621764 3.372072 3.565118 2.727420 6.637418 4.490083 1.106712 5.862002 8.149480 8.416533 7.514969 8.511358 6.920123 9.410234 5.422968 3.457219 5.798328 7.259865 6.411189 5.369546 4.998365 3.960262 1.806735 1.810368 0.000000 0.4542744 0.1854641 0.1461626 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12135 LenP2D= 38407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1313.95600910808 -1313.88729776354 0.068711344541 -1314.12589800438 -0.238600240842 -1314.25358298983 -0.127684985444 -1314.29328333860 -0.039700348770 -1314.29794189849 -0.004658559889 -1314.29829831650 -0.000356418018 -1314.29841131317 -0.000112996662 -1314.29842574315 -0.000014429984 -1314.29864959521 -0.000223852064 -1314.29865184383 -0.000002248619 -1314.29865039027 0.000001453565 -1314.29865264715 -0.000002256887 -1314.29865277527 -0.000000128113 -1314.29865277985 -0.000000004586 -1314.29865278010 -0.000000000251 -1314.29865278008 0.000000000024 -1314.29865278009 -0.000000000007 -1314.29865278 18 1.310470086299e+03 -6.814323091754e+03 2.324770542677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32593760e-01 -1.36244126e+00 1.02220141e+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 32 33 34 35 36 37 38 39 16 8 8 8 7 7 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 1 1 1 1 -0.024022849 -0.014457562 -0.021857944 -0.002937191 0.058706375 -0.020816136 0.019121569 -0.017786294 0.030330361 0.033202101 0.017700940 -0.020229782 0.009563120 0.004884784 -0.001512414 0.000013038 -0.006679514 -0.003465446 0.001670826 0.013416599 0.001582294 0.012666741 -0.000192609 -0.001550213 0.001953200 0.008953851 -0.007123374 -0.005157186 -0.016004593 0.006735080 -0.001713202 -0.042336118 0.014036635 -0.009159695 0.006046391 0.000196859 -0.006972628 0.010921624 0.004654268 0.012738849 -0.007617610 0.009976402 0.000510408 -0.008501629 -0.003438925 -0.001804930 -0.002212179 0.001381497 -0.022849254 -0.015851304 -0.011721274 -0.020876550 0.017971751 0.002806841 0.004963735 -0.010989792 0.023475224 0.010493081 -0.000947799 -0.012158734 0.005024483 0.001000496 0.013653282 0.005936697 -0.011531497 0.003676841 -0.012280901 0.004199437 -0.002454138 -0.002954985 0.009276848 -0.007562099 0.000188737 0.010351991 -0.000746630 -0.000836927 -0.008976302 0.002451896 0.000860371 -0.004314754 -0.003098083 -0.007181428 0.005342184 0.000003624 0.001246875 -0.004800596 0.000043814 -0.003238613 0.002968150 -0.002490679 0.005954549 0.002161718 0.000173744 -0.003426539 -0.004952634 -0.000153218 -0.000134792 0.004322150 0.004488409 -0.004191436 -0.003971270 -0.008284217 0.003329127 -0.002805124 0.004018230 0.002158693 0.006772801 -0.005337745 0.004604868 0.002881941 -0.002405147 0.000265846 -0.007167257 0.006306904 -0.006727805 0.004216405 0.006413996 0.058706375 0.011893733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.33281891343 -1314.33283751688 -0.000018603447 -1314.33283627868 0.000001238195 -1314.33283782623 -0.000001547544 -1314.33283785619 -0.000000029967 -1314.33283787488 -0.000000018685 -1314.33283787724 -0.000000002366 -1314.33283787732 -0.000000000079 -1314.33283787733 -0.000000000012 -1314.33283788 9 1.308856242240e+03 -6.768541185260e+03 2.302944747623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.078443 -18.787699 -18.779776 -18.721964 -14.032326 -14.028697 -9.992991 -9.980357 -9.969731 -9.965592 -9.964865 -9.957296 -9.942326 -9.941626 -9.940692 -9.922048 -9.921466 -9.919890 -9.918380 -9.911569 -9.908407 -7.679172 -5.702540 -5.697833 -5.688338 -0.966920 -0.945692 -0.939707 -0.882932 -0.860516 -0.780243 -0.738903 -0.725388 -0.697570 -0.688341 -0.681744 -0.640613 -0.630808 -0.608789 -0.596969 -0.570088 -0.561441 -0.531821 -0.519467 -0.516097 -0.484655 -0.482689 -0.459231 -0.448527 -0.442120 -0.425475 -0.412937 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22732 0.97806 1.00850 1.07196 0.86072 1.80082 1.79794 1.79582 0.21108 0.21194 0.21173 0.72343 0.68085 0.66109 0.68513 0.65560 0.52781 1.13252 0.85920 0.96966 0.87330 1.30328 1.03043 1.04196 0.45918 0.24078 0.38094 1.13233 0.85942 0.94087 0.91354 0.99972 1.20905 1.21770 0.19150 0.40978 0.42349 1.13234 0.85941 0.94085 0.91938 1.10377 1.26482 1.05492 0.30771 0.43734 0.27749 1.15924 0.83098 0.82172 0.72032 0.96151 0.97019 1.13693 0.10050 0.14351 0.36771 1.15909 0.83121 0.81190 0.74825 0.93936 1.04887 1.13076 0.04420 0.27420 0.36748 1.17436 0.81406 0.73664 0.57446 0.91473 0.79653 0.88943 0.08228 -0.01839 0.14016 1.17453 0.81400 0.72231 0.76524 0.82099 0.82521 0.88641 0.15471 0.13629 0.22461 1.17431 0.81425 0.73802 0.63537 0.79171 0.89998 0.95247 0.05411 0.11934 0.19817 1.17444 0.81407 0.75654 0.50888 0.86524 0.90913 0.81708 0.07369 0.09400 0.21281 1.17448 0.81394 0.78541 0.25189 0.87174 0.86931 0.76517 0.07898 0.06922 0.17223 1.17446 0.81415 0.75654 0.52351 0.91779 0.88114 0.78541 0.14107 0.07603 0.17130 1.17427 0.81386 0.74296 0.48383 0.90385 0.88185 0.84285 -0.01131 -0.18099 0.21009 1.17438 0.81390 0.75899 0.36717 0.85679 0.90927 0.80000 -0.02935 -0.21800 0.15632 1.17429 0.81401 0.74084 0.57533 0.90149 0.92379 0.82228 0.16520 0.20221 0.28282 1.17436 0.81391 0.74992 0.60323 0.89714 0.96004 0.76192 0.13228 0.19841 0.22275 1.17444 0.81389 0.76838 0.34579 0.83406 0.87812 0.82042 -0.05527 -0.01030 0.18489 1.17436 0.81393 0.75767 0.35392 0.81300 0.89063 0.85209 -0.02215 -0.02958 0.20172 1.17426 0.81437 0.71895 0.83404 0.87970 0.94843 0.86646 0.19717 0.24063 0.19095 1.17437 0.81431 0.74706 0.69981 0.77978 0.97521 0.87120 0.11706 0.19443 0.15729 1.17438 0.81431 0.74670 0.69358 0.93619 0.96289 0.72548 0.19938 0.19240 0.08215 0.51234 0.20585 0.51269 0.18371 0.50956 0.24821 0.50549 0.23668 0.50992 0.21767 0.49574 0.19301 0.51174 0.24425 0.51020 0.23787 0.50547 0.20276 0.50736 0.20167 0.50604 0.23491 0.50955 0.23129 0.51266 0.26308 0.51404 0.25698 0.50812 0.22795 0.51403 0.25399 0.51091 0.24611 0.51264 0.26422 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 37 38 39 S O O O N N 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 H H H H 0.149151 -0.291241 -0.297400 -0.298030 -0.212597 -0.355324 -0.104262 -0.524288 -0.377742 -0.225881 0.147638 -0.241400 0.138743 0.410511 -0.602242 -0.513960 0.245567 0.194419 -0.864970 -0.530517 -0.527456 0.281812 0.303596 0.242228 0.257834 0.272404 0.311251 0.244010 0.251933 0.291771 0.290971 0.259053 0.259162 0.224255 0.228981 0.263928 0.231980 0.242977 0.223136 0.00000 -9.42613584e-02 -1.16121815e+00 7.35374524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2396 -2.9515 1.8691 3.5018 -111.0401 -142.8093 -125.0240 -9.2694 1.8085 6.7358 15.2510 -16.5181 1.2671 -9.2694 1.8085 6.7358 123.8667 51.0708 -8.5371 26.1937 64.6406 -4.3540 39.9975 11.4916 9.0977 19.0288 -5928.3462 -2596.4648 -681.2701 -343.1943 16.4413 -108.1104 141.1245 -4.1609 121.0228 -1566.6643 -1140.2425 -500.5285 89.9558 -21.5590 21.2417 0 -1314.3328379 8.225E-9 2.918E-5 11.3387565,-12.2808398,0.9420833,-6.8915678,1.3445389,5.0078935 C01 [X(C15H18N2O3S1)] -0.0942614 -1.1612181 0.7353745 @ -0.000016375 -0.000044419 0.000014980 0.000016316 0.000011204 0.000005196 0.000134956 -0.000001681 -0.000013850 -0.000056916 0.000012131 0.000049488 -0.000008101 0.000010987 -0.000038460 0.000009157 0.000025585 0.000032691 -0.000000894 0.000009971 0.000041940 0.000007710 0.000068831 -0.000065776 0.000026342 -0.000003587 0.000023620 -0.000011725 -0.000000372 -0.000006596 -0.000005433 -0.000039920 0.000021554 0.000003659 -0.000010457 0.000005195 0.000017059 0.000023840 -0.000008144 -0.000057477 -0.000003841 -0.000021194 0.000052751 0.000010024 -0.000001228 0.000029496 0.000017478 -0.000017592 -0.000110823 0.000030857 -0.000018876 0.000043812 -0.000037284 -0.000003251 0.000020144 -0.000008097 0.000045219 -0.000131405 -0.000029851 0.000040533 0.000013300 -0.000022906 -0.000049977 -0.000006800 -0.000007271 -0.000015122 0.000000210 -0.000003765 0.000007238 -0.000007846 -0.000011795 -0.000003193 0.000000615 -0.000005095 -0.000005093 0.000007120 0.000001769 0.000005209 0.000000830 -0.000013521 -0.000007422 0.000005122 0.000005601 -0.000004399 -0.000002765 0.000001143 0.000000031 -0.000004247 -0.000004330 0.000005219 -0.000017513 -0.000003925 -0.000010133 0.000002003 0.000000775 -0.000000820 -0.000006323 -0.000003236 -0.000008088 0.000010653 -0.000002448 -0.000003639 0.000018747 0.000007249 -0.000007238 0.000016270 0.000002601 0.000005305 0.000003580 -0.000003328 0.000003223 -0.000002137 0.000011503 0.000004396 0.000006928 0.000009582 -0.000000945 288.2370999999998 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000146648 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2370999999998 0 1 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15868.inp" -scrdir="/scratch/" chk=000146648-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 000146648 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 32 16 16 16 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000220 0.000065 0.094852 0.027614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.364210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.4073617656 254 588 254 81 81 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 39 39 39 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 0 0 0 288.2370999999998 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328969 0.000000 6.759712 6.412909 0.000000 7.883899 5.043289 2.938677 0.000000 4.245310 2.312386 6.611168 6.112143 0.000000 2.828762 4.298624 4.820039 5.692877 2.953225 0.000000 2.878202 3.686979 6.528560 6.533964 1.486920 2.491988 0.000000 1.955780 4.506618 6.110664 6.753420 2.512411 1.448532 1.544222 0.000000 5.147238 2.789532 8.066274 7.337636 1.487167 4.286041 2.472898 3.573449 0.000000 3.307301 4.563618 8.031028 7.946164 2.339488 3.834042 1.521588 2.552278 2.377803 0.000000 5.081650 1.276369 5.747809 4.895127 1.386011 3.110305 2.548607 3.295621 2.491683 3.668073 0.000000 4.570689 4.197422 8.760357 8.320974 2.335840 4.615491 2.379058 3.487552 1.514003 1.356065 3.643438 0.000000 4.824713 2.425734 4.259883 3.755701 2.472090 2.523943 2.962769 3.258425 3.853817 4.399397 1.499418 4.759731 0.000000 3.896695 3.705334 3.734269 4.281895 3.051836 1.415321 2.958474 2.578652 4.524202 4.472121 2.609089 5.135537 1.435367 0.000000 4.604965 4.821863 2.405595 3.756575 4.462679 2.418937 4.274146 3.726706 5.939075 5.777489 3.871412 6.530193 2.457006 1.425731 0.000000 6.056714 2.833220 3.746504 2.435028 3.685836 3.786716 4.255306 4.635827 4.922182 5.640975 2.469180 5.929360 1.420020 2.457122 2.796157 0.000000 5.895543 5.032800 1.409167 2.486350 5.230952 3.727211 5.258003 4.980989 6.673622 6.771425 4.339200 7.420531 2.852112 2.474923 1.404347 2.434972 0.000000 6.523043 4.202285 2.492258 1.418034 4.914546 4.274929 5.244648 5.356298 6.239799 6.705285 3.787459 7.155409 2.473088 2.864196 2.447962 1.400711 1.428902 0.000000 1.885703 6.467170 5.793608 6.945487 4.712101 3.267093 3.376014 2.950181 5.842998 4.120409 5.212250 5.426694 4.587879 3.700591 4.041441 5.501862 5.082517 5.721662 0.000000 8.060428 6.962752 1.484451 3.052539 7.532629 5.869670 7.662472 7.240312 8.929758 9.182660 6.513394 9.786090 5.108751 4.767602 3.537355 4.392074 2.447048 3.090126 7.226863 0.000000 8.251297 6.093026 3.223196 1.481009 6.919370 6.442876 7.120910 7.404355 8.161472 8.479392 5.834899 8.979730 4.664851 5.063335 4.411744 3.439587 3.145265 2.427138 7.013672 3.541722 0.000000 3.019055 3.927743 6.044389 5.999981 2.140457 2.774689 1.110761 2.163620 3.224240 2.192935 2.776401 3.137863 2.826063 2.857521 3.986206 3.905342 4.825522 4.778121 2.848371 7.271300 6.391880 0.000000 2.413791 4.843300 6.936774 7.591366 2.843406 2.117480 2.186447 1.104990 3.554322 2.707138 3.771417 3.401266 3.994494 3.385662 4.534684 5.408568 5.816519 6.190941 3.855810 7.965767 8.353968 3.081727 0.000000 5.653941 3.016492 8.474126 7.796569 2.153759 4.579175 3.225312 3.971198 1.108298 3.147409 2.937435 2.200078 4.314423 4.923485 6.326373 5.391955 7.091582 6.695179 6.566056 9.219647 8.763166 4.117854 3.680149 0.000000 6.040348 2.571264 8.367908 7.249811 2.136086 5.085369 3.230672 4.499448 1.107850 3.147587 2.684798 2.206768 4.124019 5.064042 6.424247 4.931454 6.962216 6.311335 6.504643 9.173765 8.037313 3.714745 4.609185 1.775987 0.000000 3.022625 5.623456 8.535261 8.673466 3.384405 4.352553 2.287420 2.965633 3.438222 1.091283 4.672964 2.195941 5.233154 5.112817 6.305266 6.463797 7.361850 7.421178 3.894380 9.774621 9.085008 2.698580 3.105844 4.156560 4.159722 0.000000 2.914750 5.210372 4.777801 6.134344 3.935326 1.023223 3.400847 2.078680 5.203605 4.620538 4.072979 5.455992 3.368133 2.063457 2.526006 4.495495 3.915119 4.739797 3.451107 5.788708 6.865795 3.672185 2.485668 5.394855 6.053866 5.001860 0.000000 5.352491 5.044363 9.851903 9.347779 3.387208 5.655293 3.436652 4.462453 2.293036 2.183933 4.645165 1.092826 5.828631 6.225202 7.619978 6.961805 8.510621 8.214461 6.294388 10.873699 9.992102 4.144101 4.242924 2.718986 2.730121 2.657218 6.452074 0.000000 4.439864 5.798941 2.580025 4.628095 5.188125 2.636937 4.783502 3.928980 6.648466 6.216645 4.785435 7.089505 3.458673 2.194181 1.096280 3.892026 2.145651 3.428519 3.919474 3.724609 5.150757 4.544637 4.661670 6.994499 7.245865 6.607896 2.317831 8.159740 0.000000 6.863828 2.494664 4.642555 2.650340 3.916489 4.676719 4.728747 5.359312 4.910207 5.962885 2.611784 6.042402 2.163319 3.441215 3.889894 1.094434 3.427580 2.159049 6.341721 5.113203 3.642495 4.404759 6.069228 5.375220 4.681382 6.854263 5.459220 6.999829 4.985628 0.000000 2.482086 5.999059 4.695114 5.959358 4.543168 2.743190 3.435533 2.929937 5.851495 4.519225 4.760679 5.719625 3.874731 2.879611 2.998655 4.667792 4.005526 4.734415 1.101206 6.125706 6.068145 2.852113 3.935241 6.530059 6.466941 4.539699 2.906238 6.689261 2.897561 5.589662 0.000000 2.436161 7.552626 6.205153 7.658243 5.800835 4.142019 4.442158 3.887636 6.904855 5.062791 6.295756 6.399648 5.594227 4.605727 4.710510 6.432716 5.710669 6.492582 1.101125 7.653771 7.600584 3.935299 4.682284 7.608164 7.583332 4.680279 4.111945 7.206832 4.377132 7.309843 1.796597 0.000000 2.505746 6.315766 6.243487 6.983338 4.575809 3.835895 3.240469 3.328978 5.589371 3.800848 5.122953 5.084248 4.657605 4.081721 4.566376 5.493458 5.443221 5.841255 1.100576 7.687167 6.950128 2.489318 4.270744 6.447463 6.118372 3.529426 4.247971 5.898434 4.659692 6.195493 1.808814 1.799997 0.000000 8.033199 6.905947 2.129236 3.690745 7.474050 5.681759 7.673422 7.110904 8.837509 9.188715 6.478310 9.739539 5.149646 4.720924 3.567319 4.614016 2.776580 3.502213 7.443944 1.106202 4.461203 7.437076 7.708424 9.000458 9.156597 9.814995 5.499625 10.818764 3.660225 5.361740 6.356909 7.897268 8.001445 0.000000 8.704790 8.032841 2.066747 3.864711 8.521126 6.709735 8.547074 8.068089 9.942473 10.059712 7.546082 10.735860 6.109896 5.673550 4.350521 5.398902 3.331454 4.048986 7.758950 1.100365 4.019027 8.098962 8.814988 10.260957 10.199480 10.585323 6.538947 11.827211 4.345322 6.114148 6.669680 8.053957 8.249046 1.807291 0.000000 8.583905 6.660258 2.143532 2.325655 7.537048 6.284177 7.830420 7.606324 8.868036 9.337208 6.389114 9.829303 5.072962 5.044031 4.002155 4.100079 2.713475 2.805254 7.723154 1.103587 2.927447 7.413155 8.348472 9.168589 8.982585 10.003960 6.361804 10.900951 4.438805 4.617866 6.631836 8.244829 8.056065 1.809277 1.815984 0.000000 9.349312 6.800643 4.006087 2.069170 7.845799 7.482518 8.140605 8.461920 9.026190 9.479829 6.695415 9.910836 5.607083 6.087421 5.423466 4.292278 4.096318 3.327065 8.107358 3.980034 1.100776 7.424997 9.390349 9.598981 8.820384 10.113376 7.897527 10.902693 6.142617 4.306763 7.164982 8.677496 8.021630 4.912284 4.317511 3.175501 0.000000 8.003651 6.712511 2.577143 2.142229 7.256176 6.342864 7.266318 7.363546 8.593173 8.660588 6.274872 9.303268 4.954245 5.039250 4.139931 3.922071 2.895898 2.713986 6.667886 3.058150 1.106177 6.508833 8.338391 9.201686 8.591873 9.174730 6.626877 10.343521 4.678653 4.375160 5.687451 7.122571 6.713404 4.087496 3.332058 2.740295 1.811996 0.000000 7.946512 5.827798 3.904741 2.132932 6.535943 6.380695 6.683160 7.156690 7.709791 7.941099 5.548347 8.438363 4.515578 5.041852 4.621763 3.372071 3.565117 2.727420 6.637418 4.490082 1.106711 5.862002 8.149480 8.416533 7.514969 8.511359 6.920122 9.410235 5.422967 3.457219 5.798328 7.259865 6.411189 5.369546 4.998366 3.960262 1.806735 1.810367 0.000000 C15H18N2O3S 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 0 0 0 288.2370999999998 AuxInfo=1/0/N:21,20,19,12,10,9,16,15,13,14,7,18,17,8,11,6,5,2,4,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,18.1/rA:39SO1OONNCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s5;s7;s2s5;s9s10;s11;s6s13;s14;s13;s3s15;s4s16s17;s1;s3;s4;s7;s8;s9;s9;s10;s6;s12;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542744 0.1854641 0.1461626 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= 13861 NPrTT= 69872 LenC2= 12135 LenP2D= 38407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1314.01354850782 -1313.33091773102 0.682630776793 -1313.99816113124 -0.667243400217 -1314.31263105798 -0.314469926744 -1314.32081193645 -0.008180878467 -1314.33128477577 -0.010472839314 -1314.33211985115 -0.000835075381 -1314.33229226450 -0.000172413356 -1314.33242961342 -0.000137348914 -1314.33257243574 -0.000142822325 -1314.33260110249 -0.000028666746 -1314.33260334141 -0.000002238926 -1314.33290646505 -0.000303123637 -1314.33290901534 -0.000002550285 -1314.33290866925 0.000000346082 -1314.33290910340 -0.000000434143 -1314.33290911834 -0.000000014943 -1314.33290911949 -0.000000001148 -1314.33290911977 -0.000000000282 -1314.33290911974 0.000000000024 -1314.33290911972 0.000000000028 -1314.33290912 21 1.308855866641e+03 -6.768540568372e+03 2.302944430845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.12D+02 1.21D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.80D+02 2.47D+00. 117 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.11D-01 6.22D-02. 117 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.67D-04 1.22D-03. 90 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.12D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.56D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.69D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.94D-15 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.585 -1.658 217.860 -7.536 1.942 134.024 469.409 11.344 457.692 -32.130 4.096 232.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5395.200S 2017-07-20T17:55:22.000+02:00 -88.07846 -18.78769 -18.77980 -18.72197 -14.03233 -14.02871 -9.99299 -9.98036 -9.96973 -9.96559 -9.96487 -9.95729 -9.94232 -9.94164 -9.94069 -9.92206 -9.92148 -9.91989 -9.91839 -9.91157 -9.90840 -7.67918 -5.70255 -5.69784 -5.68835 -0.96692 -0.94570 -0.93971 -0.88293 -0.86052 -0.78025 -0.73890 -0.72539 -0.69757 -0.68834 -0.68174 -0.64061 -0.63081 -0.60879 -0.59697 -0.57009 -0.56144 -0.53182 -0.51947 -0.51609 -0.48466 -0.48269 -0.45923 -0.44853 -0.44212 -0.42548 -0.41294 -0.41120 -0.40426 -0.40000 -0.39415 -0.39015 -0.38482 -0.38302 -0.37806 -0.37214 -0.36695 -0.35819 -0.35388 -0.35232 -0.34037 -0.33269 -0.32467 -0.31952 -0.30125 -0.29876 -0.28915 -0.26345 -0.24396 -0.23674 -0.22341 -0.21168 -0.20856 -0.19869 -0.19428 -0.17842 -0.06415 -0.04256 -0.03751 -0.00202 0.00652 0.01118 0.03046 0.05337 0.05838 0.07142 0.09187 0.09476 0.09923 0.10372 0.11220 0.11464 0.11766 0.12071 0.12873 0.12940 0.14359 0.14555 0.15302 0.15693 0.15834 0.16394 0.16735 0.17562 0.17623 0.17955 0.18306 0.19173 0.19397 0.20583 0.21241 0.21615 0.22064 0.23144 0.23626 0.24157 0.25016 0.25189 0.25694 0.26075 0.27108 0.27901 0.28297 0.28962 0.29038 0.29943 0.30297 0.30647 0.31318 0.31786 0.32606 0.33480 0.34800 0.35057 0.35829 0.36723 0.37340 0.37571 0.39084 0.39312 0.40339 0.40766 0.41112 0.42045 0.42392 0.42952 0.43664 0.45317 0.46029 0.46097 0.47295 0.47913 0.48935 0.49917 0.50970 0.51589 0.52299 0.53992 0.54626 0.56330 0.57460 0.58630 0.59075 0.60653 0.61514 0.62281 0.62913 0.64896 0.65283 0.66814 0.69949 0.72190 0.74206 0.75064 0.77853 0.78976 0.80985 0.81783 0.83195 0.84881 0.85745 0.87325 0.87866 0.88646 0.90401 0.91074 0.91312 0.93131 0.93261 0.95048 0.95830 0.97009 0.98512 0.98930 1.00989 1.01880 1.03675 1.05256 1.06976 1.07624 1.08624 1.09979 1.10877 1.11560 1.12907 1.13002 1.14061 1.14848 1.15780 1.17583 1.18089 1.19034 1.20833 1.22506 1.24201 1.30717 1.34245 1.41742 1.43627 1.50457 1.53718 1.71194 1.72994 1.76566 5.16039 5.16805 5.21647 7.39788 22.28374 22.41428 22.49995 22.51450 22.52494 22.53544 22.54987 22.56070 22.59694 22.61064 22.62342 22.69159 22.70430 22.71388 22.79036 31.51841 31.53565 41.54897 41.56505 41.58093 191.63317 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 37 38 39 S O O O N N 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 H H H H 0.149150 -0.291232 -0.297416 -0.298028 -0.212399 -0.355488 -0.104883 -0.524152 -0.377746 -0.225710 0.147662 -0.241365 0.138579 0.410783 -0.602307 -0.514032 0.245707 0.194357 -0.865095 -0.530500 -0.527402 0.281978 0.303564 0.242198 0.257808 0.272392 0.311279 0.244009 0.251995 0.291764 0.291001 0.259086 0.259206 0.224250 0.228976 0.263922 0.231978 0.242976 0.223136 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 S O O O N N C C C C C C C C C C C C C C C 0.149150 -0.291232 -0.297416 -0.298028 -0.212399 -0.044208 0.177095 -0.220588 0.122260 0.046681 0.147662 0.002644 0.138579 0.410783 -0.350312 -0.222268 0.245707 0.194357 -0.055802 0.186648 0.170688 0.00000 9.09847972e-02 1.24480442e+00 5.83481970e-01 2.85584522e+02 -1.65841628e+00 2.17859843e+02 -7.53602397e+00 1.94219130e+00 1.34024459e+02 -3.5009 0.0014 0.0015 0.0015 4.1822 5.6736 36.4962 42.9573 64.8302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4104 42.9311 64.8023 66.7025 73.0371 104.7872 123.2686 131.3281 138.7168 149.6069 151.8291 170.4606 171.1740 182.2896 205.6371 228.2119 248.1861 263.8777 270.8707 294.6334 321.2017 331.8677 357.2320 374.0503 428.5450 451.2348 479.6992 487.6850 503.4211 566.8030 579.7888 606.9635 630.0845 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