Gaussian 09 GINC-KIMIK2030 CBGUSER 000278695 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 404.6934031999998 0 1 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13873.inp" -scrdir="/scratch/" chk=000278695.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278695 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 35 32 19 16 16 16 16 16 16 14 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 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 1 0 0 0 0 0 0 2 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 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 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 2 2 2 2 4 4 5 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 24 24 25 25 26 27 23 3 6 7 16 14 17 22 12 12 13 22 32 15 22 35 25 14 28 29 30 31 18 19 20 21 23 24 20 33 21 34 36 37 26 27 38 26 27 39 40 1.7084 1.5843 1.4323 1.4332 1.7089 1.4667 1.3599 1.2174 1.2204 1.2195 1.481 1.4177 1.0221 1.421 1.4271 1.0247 1.4733 1.5327 1.1201 1.1179 1.1043 1.1035 1.4167 1.4084 1.4024 1.4028 1.4211 1.4035 1.3899 1.0877 1.3906 1.0976 1.0983 1.0984 1.386 1.3937 1.0878 1.4095 1.4044 1.099 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 14 13 13 22 15 15 22 8 8 9 10 10 10 14 14 28 4 4 4 13 13 30 11 11 18 2 2 20 4 4 23 15 15 20 15 15 21 16 16 18 16 16 19 5 5 10 1 1 17 17 17 27 12 12 26 23 23 25 24 24 25 2 2 2 2 2 2 4 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 16 7 16 16 17 22 32 32 22 35 35 9 25 25 14 28 29 28 29 29 13 30 31 30 31 31 18 19 19 20 21 21 23 24 24 20 33 33 21 34 34 18 36 36 19 37 37 10 11 11 17 26 26 27 38 38 26 27 27 25 39 39 25 40 40 103.2647 103.1649 102.1863 122.9776 111.3479 111.0159 118.8885 116.8361 113.8745 120.1474 124.9009 116.0747 118.7058 125.0175 117.3913 117.5911 113.0672 109.4569 107.3186 109.1637 110.1774 107.4973 102.3261 108.9803 108.9089 113.1984 112.2357 110.7587 116.8293 122.8862 120.2775 120.0679 120.2764 119.6541 113.2335 126.1175 120.6489 119.315 121.0139 119.671 119.3793 120.5501 120.07 120.6415 119.8902 119.4672 120.732 119.9381 119.3288 122.3489 123.7973 113.7767 119.2229 120.5868 120.1903 119.099 121.3261 119.5749 119.1692 119.5406 121.2903 118.7559 121.2192 120.0248 120.015 120.5173 119.4677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 7 7 17 17 17 14 14 22 22 22 32 32 32 13 13 32 32 22 22 35 35 15 15 35 35 8 8 9 9 10 10 10 28 28 28 29 29 29 11 11 19 19 11 11 18 18 2 2 21 21 2 2 20 20 4 4 24 24 4 4 23 23 15 15 33 33 15 15 34 34 1 1 17 17 17 17 38 38 12 12 27 27 12 12 26 26 2 2 2 2 2 2 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 16 16 16 16 16 14 14 14 17 17 13 13 13 13 13 13 22 22 22 22 15 15 15 15 22 22 22 22 25 25 25 25 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 20 21 20 21 20 21 13 30 31 23 24 14 28 29 14 28 29 5 11 5 11 18 19 18 19 5 10 5 10 26 27 26 27 4 30 31 4 30 31 4 30 31 20 33 20 33 21 34 21 34 18 36 18 36 19 37 19 37 1 26 1 26 27 38 27 38 16 36 16 36 16 37 16 37 25 39 25 39 25 40 25 40 23 39 23 39 24 40 24 40 90.7176 -89.7429 -159.6224 19.9171 -18.7075 160.8319 179.7566 59.654 -61.2772 -178.3076 1.7936 -79.9379 41.9899 158.3602 67.1428 -170.9294 -54.5591 -10.0865 172.9955 -155.0086 28.0735 -177.4183 3.5452 -4.0094 176.9541 -1.061 175.8058 -174.3104 2.5563 -179.7494 0.2507 0.2508 -179.7491 -68.9516 48.168 174.4527 168.9562 -73.9242 52.3605 51.1282 168.2478 -65.4676 -179.0628 0.8214 0.0003 179.8845 179.02 -1.2555 0.0155 179.7401 179.8028 0.1909 0.2604 -179.3515 -179.7858 -0.156 -0.2445 179.3853 0.3624 -179.586 -179.7327 0.319 179.6503 -0.2968 -0.2416 179.8113 -0.139 179.4746 179.9753 -0.4112 0.1072 -179.5248 -179.6187 0.7493 179.8522 -0.1038 -0.2001 179.8438 0.0538 -179.9386 -179.9981 0.0095 -179.9867 -0.0301 0.0132 179.9698 -179.9388 0.0537 0.0613 -179.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 19306 NPrTT= 98507 LenC2= 13379 LenP2D= 40579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00427 0.00721 0.00855 0.00942 0.01150 0.01326 0.01404 0.01488 0.01593 0.01627 0.01794 0.01875 0.01924 0.01972 0.01997 0.02038 0.02047 0.02059 0.02074 0.02088 0.02114 0.02117 0.02124 0.02139 0.02150 0.02158 0.02163 0.02321 0.04436 0.05282 0.05491 0.05784 0.05981 0.09194 0.09805 0.10393 0.11031 0.12744 0.13122 0.13660 0.14018 0.15730 0.15949 0.15994 0.15998 0.16001 0.16005 0.16010 0.16021 0.16034 0.19951 0.21805 0.21967 0.22254 0.22523 0.22817 0.22911 0.23468 0.23653 0.24409 0.24909 0.24950 0.24975 0.25000 0.25006 0.25023 0.25085 0.25283 0.25319 0.25451 0.26193 0.28440 0.28839 0.29307 0.31836 0.32491 0.32849 0.33232 0.33342 0.33821 0.33847 0.33873 0.33887 0.33960 0.34472 0.35079 0.35136 0.35316 0.37124 0.38351 0.40288 0.40582 0.41687 0.41796 0.42461 0.43035 0.43651 0.44070 0.44107 0.44302 0.44834 0.45561 0.45860 0.45948 0.47268 0.49861 0.51215 0.55034 0.61535 0.89706 0.95418 0.96406 1.04078 RFO step: Lambda=-1.97250636D-08. 1 2 0.00042578 0.00000011 0.00000038 0.00000037 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 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 3.42459 3.52119 3.03747 3.03933 3.50386 2.80517 2.61563 2.39342 2.44166 2.44138 2.76776 2.62975 1.93155 2.66552 2.67240 1.93265 2.79331 2.89307 2.08570 2.08933 2.09100 2.09222 2.69621 2.69425 2.65805 2.65613 2.69280 2.68326 2.65232 2.07223 2.65808 2.06147 2.06744 2.06828 2.64073 2.65699 2.06553 2.67318 2.66473 2.06490 2.06501 1.84264 1.84075 1.71737 2.13858 1.93803 1.93158 2.08589 2.11214 2.03297 2.13347 2.22686 2.01246 2.04374 2.16846 2.05620 2.05853 1.94607 1.87636 1.91998 1.91659 1.90804 1.89600 1.82878 1.90738 1.91848 1.94586 1.93606 1.92491 2.04301 2.14840 2.09176 2.05990 2.07017 2.15312 2.03451 2.17405 2.07463 2.10795 2.09583 2.07940 2.08858 2.08278 2.11180 2.05361 2.11207 2.11741 2.07128 2.10719 2.10465 2.14439 2.16458 1.97421 2.07639 2.08662 2.12017 2.10215 2.09719 2.08384 2.07165 2.08474 2.12679 2.06393 2.12713 2.09212 2.07868 2.12112 2.08339 1.57412 -1.56432 -2.78326 0.36148 -0.34767 2.79708 3.10828 1.02112 -1.09368 -3.05402 0.09119 -2.00469 0.09695 2.15861 1.03612 3.13775 -1.08377 -0.00039 -3.13803 -3.03530 0.11024 3.13249 -0.00354 -0.02659 3.12057 0.03378 -3.11182 -3.09006 0.04753 3.14011 0.00108 -0.00127 -3.14030 -0.99176 1.06943 -3.06113 -3.06960 -1.00841 1.14421 1.13506 -3.08694 -0.93432 3.14115 0.00230 -0.00583 3.13851 3.14014 -0.00875 0.00427 3.13856 3.13197 0.00478 -0.01294 -3.14013 -3.13333 -0.00349 0.01160 3.14144 0.01643 -3.13040 -3.12857 0.00779 3.13165 -0.00742 -0.00625 3.13787 0.00979 3.13693 -3.13452 -0.00738 -0.00691 -3.13677 -3.14107 0.01225 3.13254 -0.00611 -0.00379 3.14075 0.00088 -3.13966 3.13996 -0.00057 -3.14078 -0.00208 -0.00182 3.13688 -3.14097 -0.00042 0.00327 -3.13936 0.00000 -0.00004 0.00005 0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 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 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0.00002 0.00002 0.00002 -0.00032 -0.00014 -0.00026 -0.00008 -0.00007 -0.00008 -0.00014 -0.00014 0.00000 -0.00002 -0.00003 -0.00005 0.00005 0.00006 0.00007 0.00005 0.00005 0.00007 0.00006 0.00006 0.00008 0.00017 0.00002 -0.00001 -0.00016 -0.00008 -0.00001 0.00011 0.00018 -0.00005 -0.00003 0.00001 0.00003 0.00015 -0.00003 0.00009 -0.00009 0.00001 -0.00005 0.00006 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00005 -0.00007 0.00010 0.00008 -0.00015 0.00004 -0.00022 -0.00004 -0.00004 -0.00006 0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00009 -0.00021 0.00013 0.00013 -0.00017 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00007 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00011 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00044 0.00037 0.00043 0.00037 0.00038 0.00031 0.00012 0.00010 0.00012 0.00002 -0.00002 -0.00017 -0.00013 -0.00019 -0.00013 -0.00010 -0.00015 0.00000 0.00001 -0.00003 -0.00002 -0.00053 -0.00043 -0.00031 -0.00021 0.00004 0.00002 -0.00018 -0.00020 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00007 0.00008 0.00005 0.00005 0.00007 0.00008 0.00008 0.00009 0.00007 -0.00003 -0.00002 -0.00013 -0.00002 0.00007 0.00008 0.00017 -0.00007 -0.00004 0.00000 0.00003 0.00012 -0.00001 0.00005 -0.00008 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00009 0.00006 -0.00009 0.00004 -0.00018 -0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 3.42451 3.52097 3.03760 3.03946 3.50369 2.80516 2.61565 2.39341 2.44165 2.44138 2.76775 2.62975 1.93156 2.66550 2.67242 1.93265 2.79338 2.89309 2.08570 2.08935 2.09100 2.09222 2.69622 2.69426 2.65806 2.65615 2.69280 2.68324 2.65230 2.07222 2.65806 2.06147 2.06745 2.06828 2.64074 2.65700 2.06553 2.67316 2.66472 2.06491 2.06500 1.84259 1.84076 1.71748 2.13857 1.93801 1.93155 2.08592 2.11214 2.03296 2.13348 2.22685 2.01249 2.04372 2.16846 2.05621 2.05852 1.94605 1.87636 1.91999 1.91662 1.90807 1.89594 1.82877 1.90737 1.91847 1.94589 1.93607 1.92491 2.04303 2.14841 2.09174 2.05993 2.07018 2.15307 2.03447 2.17405 2.07466 2.10795 2.09583 2.07940 2.08859 2.08279 2.11179 2.05364 2.11204 2.11741 2.07131 2.10718 2.10464 2.14442 2.16459 1.97417 2.07640 2.08664 2.12013 2.10215 2.09718 2.08385 2.07163 2.08473 2.12682 2.06393 2.12713 2.09212 2.07865 2.12112 2.08342 1.57455 -1.56395 -2.78283 0.36185 -0.34729 2.79739 3.10840 1.02121 -1.09356 -3.05399 0.09118 -2.00485 0.09682 2.15842 1.03599 3.13766 -1.08392 -0.00038 -3.13802 -3.03534 0.11022 3.13196 -0.00396 -0.02690 3.12036 0.03381 -3.11179 -3.09024 0.04734 3.14012 0.00109 -0.00128 -3.14031 -0.99169 1.06950 -3.06105 -3.06955 -1.00836 1.14428 1.13513 -3.08686 -0.93422 3.14122 0.00227 -0.00585 3.13838 3.14012 -0.00869 0.00435 3.13873 3.13190 0.00474 -0.01294 -3.14010 -3.13321 -0.00349 0.01165 3.14137 0.01643 -3.13043 -3.12852 0.00780 3.13166 -0.00741 -0.00628 3.13784 0.00978 3.13689 -3.13443 -0.00732 -0.00700 -3.13674 -3.14125 0.01219 3.13252 -0.00614 -0.00378 3.14075 0.00090 -3.13965 3.13999 -0.00056 -3.14080 -0.00209 -0.00184 3.13688 -3.14097 -0.00040 0.00327 -3.13934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.001792 0.000426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496204e-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 R39 R40 R41 1 2 2 2 2 4 4 5 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 24 24 25 25 26 27 23 3 6 7 16 14 17 22 12 12 13 22 32 15 22 35 25 14 28 29 30 31 18 19 20 21 23 24 20 33 21 34 36 37 26 27 38 26 27 39 40 1.8122 1.8633 1.6074 1.6083 1.8542 1.4844 1.3841 1.2665 1.2921 1.2919 1.4646 1.3916 1.0221 1.4105 1.4142 1.0227 1.4782 1.5309 1.1037 1.1056 1.1065 1.1072 1.4268 1.4257 1.4066 1.4056 1.425 1.4199 1.4035 1.0966 1.4066 1.0909 1.094 1.0945 1.3974 1.406 1.093 1.4146 1.4101 1.0927 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 14 13 13 22 15 15 22 8 8 9 10 10 10 14 14 28 4 4 4 13 13 30 11 11 18 2 2 20 4 4 23 15 15 20 15 15 21 16 16 18 16 16 19 5 5 10 1 1 17 17 17 27 12 12 26 23 23 25 24 24 25 2 2 2 2 2 2 4 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 16 7 16 16 17 22 32 32 22 35 35 9 25 25 14 28 29 28 29 29 13 30 31 30 31 31 18 19 19 20 21 21 23 24 24 20 33 33 21 34 34 18 36 36 19 37 37 10 11 11 17 26 26 27 38 38 26 27 27 25 39 39 25 40 40 105.5755 105.4669 98.398 122.5316 111.0407 110.6715 119.5128 121.0166 116.4806 122.2387 127.5895 115.3057 117.0978 124.2435 117.8115 117.945 111.5016 107.5073 110.0069 109.8125 109.3227 108.6326 104.7814 109.2847 109.9206 111.4898 110.9281 110.2895 117.0561 123.0941 119.849 118.0236 118.6117 123.3644 116.5687 124.5637 118.8673 120.7764 120.0825 119.1409 119.6666 119.3346 120.9975 117.6634 121.0128 121.3185 118.6759 120.7332 120.5874 122.8645 124.0214 113.1137 118.9682 119.5544 121.4767 120.4444 120.1602 119.3953 118.6967 119.4469 121.8563 118.2544 121.8755 119.8699 119.0994 121.5312 119.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 7 7 17 17 17 14 14 22 22 22 32 32 32 13 13 32 32 22 22 35 35 15 15 35 35 8 8 9 9 10 10 10 28 28 28 29 29 29 11 11 19 19 11 11 18 18 2 2 21 21 2 2 20 20 4 4 24 24 4 4 23 23 15 15 33 33 15 15 34 34 1 1 17 17 17 17 38 38 12 12 27 27 12 12 26 2 2 2 2 2 2 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 16 16 16 16 16 14 14 14 17 17 13 13 13 13 13 13 22 22 22 22 15 15 15 15 22 22 22 22 25 25 25 25 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 20 21 20 21 20 21 13 30 31 23 24 14 28 29 14 28 29 5 11 5 11 18 19 18 19 5 10 5 10 26 27 26 27 4 30 31 4 30 31 4 30 31 20 33 20 33 21 34 21 34 18 36 18 36 19 37 19 37 1 26 1 26 27 38 27 38 16 36 16 36 16 37 16 37 25 39 25 39 25 40 25 40 23 39 23 39 24 40 24 90.1902 -89.629 -159.4693 20.7115 -19.9198 160.261 178.0912 58.5057 -62.663 -174.9822 5.2251 -114.8601 5.5546 123.6791 59.3653 179.7801 -62.0955 -0.0222 -179.7959 -173.9101 6.3162 179.4783 -0.2026 -1.5235 178.7956 1.9353 -178.294 -177.0473 2.7234 179.9149 0.062 -0.0729 -179.9258 -56.8234 61.2738 -175.3897 -175.8751 -57.7778 65.5586 65.034 -176.8688 -53.5323 179.9745 0.1316 -0.3337 179.8234 179.9169 -0.5015 0.2446 179.8261 179.4484 0.274 -0.7416 -179.916 -179.5268 -0.1998 0.6643 179.9913 0.9412 -179.3585 -179.2537 0.4466 179.4304 -0.4251 -0.3579 179.7866 0.5611 179.7328 -179.5946 -0.4229 -0.3958 -179.7238 -179.9702 0.7018 179.4813 -0.3499 -0.2173 179.9515 0.0501 -179.8891 179.9067 -0.0326 -179.9537 -0.119 -0.1044 179.7302 -179.9644 -0.0238 0.1875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 404.6934031999998 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0.85901 0.96295 1.00462 1.21024 1.10012 1.10654 0.43837 0.35202 0.36463 1.13260 0.85894 0.98193 0.90603 1.19302 1.16393 0.99395 0.37917 0.36719 0.20812 1.13259 0.85894 0.98192 0.90579 1.14740 1.15918 1.04469 0.35197 0.36426 0.23779 1.15921 0.83112 0.82591 0.73198 0.97797 1.10486 1.00837 0.18217 0.35587 0.21285 1.15911 0.83117 0.81779 0.75870 1.00865 1.12595 0.98552 0.23510 0.39478 0.18646 1.15948 0.83053 0.90085 0.55524 1.01007 1.00850 0.96907 0.23859 0.24417 0.04911 1.17431 0.81421 0.72873 0.66821 0.84967 0.88179 0.90156 0.09383 0.12293 0.19205 1.17442 0.81408 0.75179 0.62583 0.87917 0.91142 0.79839 0.11835 0.13867 0.07514 1.17443 0.81404 0.77267 0.30270 0.81060 0.80610 0.94642 -0.03664 0.10627 -0.21278 1.17413 0.81395 0.74480 0.56988 0.86332 0.89825 0.94752 -0.01491 0.20409 0.03450 1.17439 0.81392 0.78046 0.22071 0.80156 0.80001 0.95876 0.05851 0.07081 -0.19981 1.17430 0.81409 0.74729 0.54772 0.89377 0.82916 0.92486 0.14531 0.19820 0.16408 1.17431 0.81405 0.75083 0.55319 0.90225 0.82890 0.91442 0.06890 0.19528 0.09852 1.17437 0.81403 0.75493 0.53528 0.89626 0.80526 0.91682 0.06571 0.17070 0.04304 1.17438 0.81397 0.75371 0.56586 0.88515 0.78071 0.94957 0.01661 0.11348 0.15275 1.17445 0.81437 0.79366 0.13392 0.84781 0.80120 0.86051 0.09081 0.14791 0.05867 1.17427 0.81392 0.73981 0.69279 0.90682 0.89766 0.82421 0.17529 0.17615 -0.03815 1.17427 0.81414 0.74708 0.51881 0.87421 0.86586 0.92074 0.13985 0.14277 0.09662 1.17433 0.81400 0.76533 0.35798 0.82434 0.82636 0.94798 0.08718 0.10155 -0.27083 1.17434 0.81401 0.75209 0.54437 0.84620 0.83538 0.94849 0.14692 0.14801 0.14456 1.17436 0.81401 0.75246 0.57722 0.83767 0.83292 0.95159 0.15469 0.16405 0.12306 0.49963 0.24910 0.50446 0.24524 0.51199 0.22942 0.51355 0.25656 0.49360 0.19908 0.51682 0.23917 0.49927 0.18010 0.49419 0.19759 0.50712 0.21404 0.50690 0.21432 0.51555 0.21442 0.50031 0.19343 0.50411 0.20916 -4.4418 -6.2502 2.7631 8.1504 -278.6196 -182.1301 -163.8276 10.6175 20.8811 3.4104 -70.4272 26.0623 44.3649 10.6175 20.8811 3.4104 -270.0270 3.8900 -15.9046 -10.7067 -295.3097 64.5943 -24.4398 2.8766 -11.6241 -1.8636 -33869.1050 -2676.0214 -1639.3830 533.6125 1447.0379 242.9983 161.5234 1044.3595 174.4930 -5706.3258 -4778.8725 -756.2901 249.2345 308.1691 -6.8405 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 0 404.6934031999998 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.511753 0.000000 12.140009 1.863331 0.000000 2.942436 10.735296 11.408386 0.000000 6.867475 7.004474 7.492378 4.774683 0.000000 12.424657 1.607358 2.768390 11.328496 7.288248 0.000000 11.751364 1.608346 2.767167 11.334641 8.089333 2.819720 0.000000 6.417316 15.575276 16.706046 6.397387 10.543873 16.030014 15.840116 0.000000 5.330692 15.370458 16.414746 6.357810 10.766948 16.040598 15.471808 2.284102 0.000000 4.595473 8.318740 8.803024 2.786008 2.335291 8.928128 9.094076 8.983475 8.895016 0.000000 5.898593 6.049594 6.591654 4.820591 2.368183 6.810091 6.766669 10.499636 10.258691 2.341270 0.000000 5.266478 14.928654 15.994035 5.670515 10.008891 15.495103 15.143705 1.292068 1.291924 8.268215 9.747502 0.000000 4.870339 9.525177 9.983219 2.388926 2.840061 9.989415 10.401606 8.564870 8.726599 1.464635 3.718917 7.967931 0.000000 4.408861 10.381519 11.045060 1.484435 3.876062 10.793827 11.162876 7.103038 7.453375 2.476424 4.626239 6.594113 1.530949 0.000000 7.167946 4.640906 5.251569 6.174809 2.984233 5.428884 5.419927 11.607385 11.387338 3.701979 1.410534 10.888032 5.000018 5.899296 0.000000 9.744456 1.854165 2.814091 8.904086 5.277057 2.856847 2.851342 13.942609 13.731889 6.470045 4.195714 13.269524 7.700603 8.571107 2.786751 0.000000 2.795722 11.644260 12.450357 1.384129 5.958096 12.224757 12.138145 5.026031 5.024088 4.076589 5.907531 4.289431 3.707273 2.478644 7.202421 9.848912 0.000000 7.460539 4.107882 4.747488 6.995943 4.390388 5.237604 4.517774 12.147836 11.710767 4.733165 2.419944 11.348572 6.137027 6.960313 1.426775 2.404488 7.919757 0.000000 8.340869 4.123281 4.756322 6.964572 2.882490 4.543911 5.248305 12.352504 12.350100 4.418972 2.493686 11.743832 5.476910 6.407271 1.425738 2.418991 8.016206 2.468467 0.000000 8.813250 2.804833 3.566953 8.354486 5.382142 4.103941 3.129919 13.333775 12.919754 6.058352 3.718411 12.566111 7.421377 8.250573 2.460688 1.406581 9.251086 1.403545 2.854740 0.000000 9.570983 2.812393 3.567578 8.326746 4.233897 3.153902 4.106274 13.520222 13.502882 5.812645 3.760741 12.924393 6.882004 7.786640 2.448761 1.405562 9.332790 2.832110 1.406596 2.475615 0.000000 5.778956 7.044737 7.551005 4.052785 1.266544 7.580476 7.929717 9.977988 9.966081 1.391605 1.414176 9.318661 2.486408 3.521768 2.534380 5.215160 5.254050 3.775832 3.052553 4.984766 4.455747 0.000000 1.812217 12.080186 12.880221 2.389705 6.926286 12.803635 12.409066 4.787082 4.161145 4.847882 6.431427 3.761571 4.758049 3.761767 7.708296 10.306722 1.424969 8.202490 8.698783 9.537427 9.967612 6.039675 0.000000 4.114849 12.345346 13.261261 2.482332 6.529562 12.776346 12.886431 4.180916 4.802998 5.001324 6.819938 3.779502 4.411366 2.925657 8.037602 10.592139 1.419921 8.844701 8.686814 10.117307 9.977965 6.042940 2.449569 0.000000 4.090635 13.734167 14.728132 4.192792 8.586219 14.306879 14.032778 2.374140 2.375676 6.810027 8.375179 1.478154 6.495109 5.143213 9.561203 12.027870 2.811282 10.093189 10.410128 11.350409 11.633017 7.890917 2.413577 2.427701 0.000000 2.781209 13.129866 14.026588 3.687408 8.192636 13.839727 13.367873 3.647010 2.764619 6.196133 7.678982 2.488783 6.074514 4.938032 8.897315 11.402545 2.462274 9.316554 9.885334 10.607540 11.110911 7.336136 1.397414 2.840632 1.414583 0.000000 4.632652 13.379124 14.383831 3.747544 7.860899 13.817357 13.817960 2.775529 3.650198 6.320397 8.012361 2.494550 5.807555 4.330720 9.189116 11.666129 2.452807 9.893423 9.877984 11.138365 11.123560 7.341833 2.820542 1.406018 1.410115 2.468818 0.000000 5.961756 9.315926 9.745697 3.365556 2.341128 9.625992 10.331410 9.248000 9.601597 2.082283 3.915991 8.761027 1.103703 2.169654 5.010861 7.547982 4.592205 6.294125 5.196025 7.471385 6.568054 2.519973 5.750235 5.070580 7.308036 7.019922 6.473829 0.000000 4.813049 10.204933 10.505017 2.657535 3.633301 10.744558 11.076137 8.873585 8.910283 2.115567 4.348007 8.217502 1.105626 2.164803 5.659514 8.375788 3.980467 6.722712 6.204080 8.032465 7.601189 3.229454 4.892109 4.800017 6.749984 6.229661 6.160227 1.794528 0.000000 4.890455 9.951667 10.774003 2.124345 3.708644 10.266782 10.722101 6.951159 7.471621 2.772137 4.524915 6.545963 2.193015 1.106508 5.659969 8.192550 2.763492 6.735359 6.063018 7.950086 7.385185 3.480480 4.069372 2.898412 5.152433 5.110619 4.230121 2.517161 3.097369 0.000000 4.992802 11.348489 11.973516 2.132903 4.623706 11.690930 12.188221 6.986891 7.545010 3.435583 5.647176 6.601375 2.186433 1.107154 6.903262 9.550644 2.802191 8.013944 7.313427 9.291340 8.691401 4.452718 4.147741 2.896103 5.205928 5.189081 4.248173 2.559566 2.475850 1.816528 0.000000 3.705921 8.565066 9.068494 2.509399 3.254923 9.316673 9.178448 8.609040 8.287292 1.022135 2.532574 7.781095 2.127198 2.774144 3.938690 6.714497 3.706942 4.707033 4.912137 6.095155 6.252826 2.121057 4.209157 4.835815 6.345583 5.565459 6.058808 2.990712 2.512089 3.140770 3.775060 0.000000 6.784702 4.966101 5.536935 6.733082 4.908604 6.206241 5.109119 11.755877 11.132007 4.721167 2.636003 10.874465 6.180449 6.929187 2.192403 3.400993 7.587276 1.096576 3.462816 2.161335 3.928684 4.048094 7.690710 8.616766 9.653821 8.768542 9.599244 6.522415 6.679296 6.789540 8.007758 4.459976 0.000000 8.392816 4.991546 5.551495 6.664464 2.153781 5.155820 6.224657 12.120675 12.285433 4.134195 2.740092 11.585466 4.951827 5.900904 2.178689 3.418495 7.754661 3.452542 1.090885 3.945461 2.179222 2.751278 8.591137 8.319803 10.223673 9.799035 9.563679 4.486558 5.710739 5.548555 6.708938 4.821968 4.358717 0.000000 5.176749 6.513839 7.031406 4.592930 3.246696 7.438652 7.027665 10.180674 9.733115 2.454820 1.022713 9.332620 3.919174 4.719391 2.066106 4.692400 5.611579 2.520710 3.374390 3.921812 4.514799 2.088885 5.923871 6.667446 7.986640 7.155651 7.789314 4.370344 4.415642 4.727047 5.775989 2.214533 2.285470 3.744607 0.000000 9.243501 2.926165 3.624937 9.085032 6.425383 4.418063 2.682074 13.860257 13.309715 6.912761 4.601241 13.047691 8.319192 9.108230 3.459768 2.182002 9.917432 2.182477 3.948605 1.094044 3.461825 5.936324 10.073036 10.828329 11.887901 11.084156 11.782298 8.446929 8.891514 8.822079 10.171914 6.831655 2.506329 5.039400 4.623483 0.000000 10.489275 2.934349 3.621374 9.044072 4.678963 2.712565 4.426338 14.178475 14.295654 6.534685 4.664281 13.653487 7.462806 8.362876 3.446962 2.178495 10.055210 3.926398 2.177880 3.460437 1.094485 5.146758 10.784769 10.602523 12.363172 11.924105 11.761751 7.006558 8.201124 7.915313 9.195801 7.081421 5.022962 2.525369 5.496218 4.355289 0.000000 4.979635 12.210736 13.123502 2.761216 6.129044 12.519009 12.867849 4.832566 5.768936 4.920408 6.787919 4.655495 4.133797 2.606654 7.960165 10.474301 2.184129 8.905038 8.441604 10.140285 9.733333 5.848990 3.445126 1.093031 3.417550 3.933656 2.163387 4.580643 4.616850 2.429635 2.360800 4.980888 8.809112 7.954068 6.798137 10.930437 10.263084 0.000000 2.940724 13.594722 14.478000 4.570496 9.006357 14.392190 13.722051 3.974115 2.423626 6.934642 8.268279 2.691285 6.937383 5.908303 9.455103 11.898341 3.461724 9.734262 10.532048 11.005445 11.718157 8.065497 2.181617 3.933080 2.175930 1.092700 3.450866 7.929222 7.030135 6.110536 6.202599 6.200071 9.086216 10.533456 7.642383 11.389716 12.582238 5.026056 0.000000 5.725068 14.020838 15.087015 4.659500 8.477071 14.360316 14.489439 2.432584 3.975622 7.134118 8.811859 2.693627 6.528607 5.006921 9.938843 12.344730 3.452544 10.692709 10.525867 11.896383 11.745184 8.080228 3.912903 2.185862 2.166559 3.448084 1.092755 7.071547 6.926525 4.789839 4.787260 6.969947 10.462462 10.152469 8.667615 12.565679 12.317010 2.514069 4.336019 0.000000 0.3478898 0.0394522 0.0383143 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= 271 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 19306 NPrTT= 98507 LenC2= 13045 LenP2D= 39493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2150.04933376194 -2149.89592678772 0.153406974218 -2150.66942900088 -0.773502213157 -2150.69134212055 -0.021913119666 -2150.85073121874 -0.159389098189 -2150.83736847670 0.013362742031 -2150.86194221718 -0.024573740474 -2150.90885130598 -0.046909088799 -2150.90896723380 -0.000115927817 -2150.90913761315 -0.000170379355 -2150.90914702283 -0.000009409680 -2150.90915003265 -0.000003009817 -2150.90910962282 0.000040409832 -2150.90911424968 -0.000004626869 -2150.90911219822 0.000002051460 -2150.90911450675 -0.000002308527 -2150.90911463720 -0.000000130444 -2150.90911464086 -0.000000003668 -2150.90911464116 -0.000000000295 -2150.90911464122 -0.000000000061 -2150.90911464123 -0.000000000008 -2150.90911464 21 2.145641665189e+03 -1.022817116353e+04 3.349565519536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 939524096 MDV= 939323987 LenX= 939323987 LenY= 939226202 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. -1.74754624e+00 -2.45900957e+00 1.08708562e+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 40 17 16 9 8 8 8 8 8 8 7 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 0.013393546 -0.016077656 0.044263202 -0.086479385 -0.036488912 0.025575624 0.088410293 -0.109573166 0.023752207 0.008820371 -0.007175392 0.000369010 0.008486191 -0.014037737 -0.062944274 0.004949250 0.033634074 -0.195444823 0.051003614 0.140907543 0.128814739 -0.024007830 0.029582978 -0.089612751 -0.039018511 0.031044985 0.084748178 -0.000343972 0.006185645 -0.011395859 0.000087190 -0.003411388 -0.005345852 0.051155224 -0.049188687 0.003689772 0.007608518 -0.015587761 -0.004706133 0.001724790 -0.004819126 0.006369769 -0.018244287 -0.004935437 0.012773729 -0.054370097 -0.025847250 0.014918553 -0.004590403 0.004181280 0.009414529 -0.000835256 -0.000989384 -0.004004686 -0.005599438 -0.005940999 -0.012717470 0.011331549 0.008349919 0.013480093 0.008908990 0.000177642 -0.013152226 -0.011659613 0.009831310 0.069552010 -0.011990834 0.013989980 -0.035330540 0.002390168 -0.002210717 -0.002506985 0.009278091 -0.009043313 0.000331586 -0.010115399 0.009329445 0.005149362 -0.008948726 0.009458164 -0.010796049 -0.001536442 0.007572464 0.008283130 0.001903229 0.006304737 -0.006806964 0.002859463 -0.002333317 -0.002471020 0.000859732 -0.002409288 -0.002920739 0.002160642 0.000139345 0.003741987 -0.002232721 0.000192399 0.004661859 0.002573166 0.002910702 0.005113552 -0.000670726 -0.001130250 -0.002518935 -0.000329873 -0.000471435 -0.001818990 -0.000141273 0.000620855 0.001855070 0.001896864 -0.001602986 -0.002285371 0.001191373 -0.000778066 -0.003595103 0.000122532 -0.000361203 0.003516805 0.195444823 0.035698103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2151.02810224056 -2151.02823284209 -0.000130601527 -2151.02819984499 0.000032997097 -2151.02823454617 -0.000034701178 -2151.02855336023 -0.000318814057 -2151.02854921554 0.000004144687 -2151.02855267086 -0.000003455317 -2151.02855646263 -0.000003791768 -2151.02855809943 -0.000001636803 -2151.02855820009 -0.000000100659 -2151.02855820282 -0.000000002727 -2151.02855820416 -0.000000001342 -2151.02855820429 -0.000000000135 -2151.02855820434 -0.000000000047 -2151.02855820 14 2.142939126615e+03 -1.006597823691e+04 3.270629393521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 939524096 MDV= 939323987 LenX= 939323987 LenY= 939226202 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742186 -88.335579 -24.250471 -18.852563 -18.814140 -18.814047 -18.805406 -18.805142 -18.769558 -14.226175 -14.083246 -14.064297 -10.070467 -10.032572 -10.012198 -10.006689 -10.004870 -9.998170 -9.984334 -9.979112 -9.969165 -9.966685 -9.965977 -9.962103 -9.958245 -9.955697 -9.942685 -9.220971 -7.926250 -7.047120 -7.032956 -7.032310 -5.946138 -5.944559 -5.943431 -1.123643 -1.052859 -1.032024 -1.001273 -0.990724 -0.968456 -0.923722 -0.909415 -0.884181 -0.857903 -0.826967 -0.814516 -0.769957 -0.750292 -0.733276 -0.728133 -0.721633 -0.677175 -0.659507 -0.633237 -0.616763 -0.604875 -0.589393 -0.573803 -0.561102 -0.551984 -0.534659 -0.530633 -0.505260 -0.502398 -0.495969 -0.488759 -0.483691 -0.463678 -0.457598 -0.454381 -0.450979 -0.443600 -0.439014 -0.435841 -0.433552 -0.427077 -0.424837 -0.421980 -0.413903 -0.404716 -0.397484 -0.390931 -0.381780 -0.377261 -0.374645 -0.354075 -0.341933 -0.336855 -0.332584 -0.326470 -0.321127 -0.312149 -0.304339 -0.301266 -0.283182 -0.283068 -0.278117 -0.273383 -0.272446 -0.271174 -0.270163 -0.257547 -0.252692 -0.252478 -0.250455 -0.236433 -0.152561 -0.148089 -0.101688 -0.093125 -0.082207 -0.065697 -0.060600 -0.057973 -0.022887 -0.009113 -0.004125 0.003549 0.010566 0.044461 0.049862 0.054098 0.060772 0.061516 0.063986 0.069695 0.088540 0.095318 0.106290 0.115343 0.118777 0.123666 0.126383 0.130830 0.136472 0.140251 0.141986 0.147780 0.154937 0.164409 0.172056 0.181098 0.189594 0.194663 0.203653 0.210172 0.223243 0.234950 0.239033 0.242853 0.250961 0.257702 0.263332 0.274397 0.278137 0.280911 0.283711 0.290943 0.293071 0.295435 0.296431 0.305263 0.307714 0.317477 0.321506 0.323174 0.324655 0.328568 0.336182 0.343944 0.347693 0.353369 0.356354 0.362716 0.366130 0.368471 0.370549 0.376271 0.384514 0.387321 0.390702 0.397031 0.408074 0.417552 0.419435 0.422473 0.453804 0.456210 0.461935 0.472026 0.472600 0.485426 0.494984 0.500108 0.509872 0.512437 0.515184 0.521356 0.548852 0.561880 0.565081 0.573133 0.580573 0.583055 0.584937 0.599701 0.609794 0.611771 0.619938 0.624665 0.646258 0.648968 0.657417 0.660705 0.669151 0.677109 0.686322 0.696449 0.707449 0.719366 0.720389 0.743026 0.753233 0.767606 0.777173 0.788966 0.790327 0.800812 0.808709 0.823192 0.826557 0.837391 0.843177 0.866036 0.866668 0.886986 0.896316 0.907717 0.912132 0.913005 0.920764 0.935186 0.937673 0.945166 0.965066 0.979946 0.997421 1.008567 1.016525 1.032551 1.046750 1.059565 1.080503 1.082692 1.098684 1.108451 1.110557 1.166692 1.179491 1.219434 1.252771 1.262529 1.275423 1.335081 1.351349 1.354594 1.383063 1.395362 1.398376 1.410406 1.456416 1.525620 1.672033 1.733108 1.736650 1.754861 4.980261 5.031012 5.068212 5.840920 5.875481 5.878838 7.263740 8.791890 22.197811 22.240429 22.354524 22.457191 22.479606 22.501115 22.527761 22.528585 22.575833 22.579540 22.580811 22.653663 22.670182 22.720671 22.732151 31.328674 31.429307 31.475297 41.399982 41.406080 41.432521 41.508719 41.515553 41.542625 52.857432 191.492178 217.695178 137.016905 121.098338 37.172031 29.115632 29.116725 29.116915 29.117870 29.117899 29.117609 22.046851 22.044850 22.045990 15.960133 15.956100 15.955213 15.958339 15.957334 15.954473 15.952802 15.957433 15.953558 15.954326 15.954334 15.954674 15.954403 15.954597 15.954182 21.398434 18.407664 20.478906 20.497903 20.498362 17.469372 17.477020 17.477171 2.494002 3.325673 2.525801 2.329935 3.200063 2.815315 2.880252 2.176172 1.950451 1.837939 1.615040 2.342291 1.878283 1.834241 1.882089 1.637830 2.059099 2.112227 2.210532 1.924889 1.537058 1.716166 1.803580 1.769460 1.941230 1.531400 1.582636 1.301969 2.289838 1.895083 1.541378 1.489099 1.685450 2.473415 1.651692 1.596683 2.043724 1.723149 1.369020 1.428728 1.742509 1.907913 1.742516 1.721923 1.357252 1.690568 1.657647 1.589939 1.684263 1.667327 1.324875 1.408833 2.034711 1.686920 1.731314 1.874178 2.956745 2.795111 2.455362 2.544620 2.314069 2.246745 2.092693 1.719635 1.458262 2.393474 2.510798 2.040341 2.584989 2.361311 1.933987 1.671500 2.490471 3.505693 2.492230 1.511397 1.412247 2.031072 2.556775 2.702430 2.302503 2.311047 2.339953 3.014575 1.902775 2.369825 1.415158 1.951266 1.714653 1.915263 1.830904 1.507814 1.751112 1.629849 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7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S 0.74384 1.22401 0.97480 1.00998 1.09234 0.92450 1.79717 1.80279 1.78731 0.22787 0.22743 0.22849 0.85093 0.92255 0.72733 0.85740 0.95839 0.65730 0.74108 1.22731 0.97820 1.00472 1.17472 0.52631 1.79756 1.79600 1.79623 0.20906 0.20892 0.20800 0.70632 0.68645 0.70172 0.47366 0.39259 0.28099 1.13116 0.86132 1.02583 0.95764 1.31953 1.21123 1.31672 0.52554 0.48079 0.51934 1.13231 0.85936 0.94364 0.90368 1.12635 1.16655 1.14271 0.32046 0.34537 0.32436 1.13250 0.85922 0.97103 0.85939 1.25274 1.10357 1.03136 0.42584 0.38017 0.27228 1.13290 0.85880 0.98921 1.01124 1.21000 1.21251 0.82865 0.47636 0.47892 0.28242 1.13290 0.85881 0.98873 1.01097 1.22565 0.92706 1.09925 0.48612 0.33170 0.42371 1.13277 0.85882 0.99184 0.93018 1.13308 1.17495 0.97662 0.35848 0.40227 0.24551 1.13277 0.85882 0.99190 0.93024 1.22729 1.07854 0.97876 0.40938 0.35008 0.24635 1.15910 0.83126 0.81795 0.70836 0.97150 1.10396 1.05045 0.15266 0.35184 0.26637 1.15909 0.83119 0.81873 0.74689 0.99449 1.10898 1.02841 0.20182 0.35938 0.23927 1.15966 0.83047 0.89434 0.64411 0.98767 0.97846 0.94432 0.22337 0.25145 0.06415 1.17426 0.81422 0.72928 0.65796 0.84663 0.87461 0.93456 0.05549 0.11499 0.19508 1.17444 0.81411 0.75003 0.62457 0.90427 0.90347 0.77236 0.10279 0.14527 0.08187 1.17443 0.81409 0.77148 0.30286 0.81395 0.83316 0.91163 -0.06304 0.05187 -0.11588 1.17440 0.81393 0.74881 0.61570 0.76973 0.89068 0.93243 -0.02848 0.16647 0.05787 1.17443 0.81396 0.77869 0.25597 0.79421 0.80025 0.94295 0.06941 0.05975 -0.19701 1.17433 0.81411 0.74752 0.55752 0.90311 0.83652 0.89084 0.15354 0.17596 0.17070 1.17434 0.81407 0.75302 0.55853 0.89210 0.84751 0.88718 0.03274 0.20597 0.14208 1.17438 0.81406 0.75637 0.53897 0.89713 0.83401 0.88290 0.01412 0.18588 0.09046 1.17439 0.81401 0.75537 0.56463 0.90869 0.80075 0.90184 0.04049 0.10160 0.14417 1.17448 0.81444 0.79310 0.11625 0.84836 0.80691 0.83920 0.09830 0.13799 0.07570 1.17441 0.81394 0.73553 0.73828 0.87302 0.89112 0.79562 0.12550 0.17701 -0.03332 1.17431 0.81415 0.74806 0.53247 0.87006 0.85890 0.91234 0.07932 0.18709 0.10972 1.17436 0.81403 0.76633 0.36032 0.80883 0.83203 0.94309 0.03606 0.09472 -0.23587 1.17436 0.81402 0.75477 0.54995 0.84845 0.83197 0.94274 0.12409 0.16563 0.15153 1.17438 0.81402 0.75416 0.57867 0.86693 0.81038 0.93621 0.15934 0.16165 0.12268 0.50137 0.23130 0.51097 0.24099 0.51109 0.24562 0.51183 0.26000 0.48989 0.18957 0.51320 0.24946 0.50149 0.17426 0.49688 0.19881 0.50626 0.20700 0.50611 0.20947 0.51343 0.22087 0.50061 0.18481 0.50486 0.20237 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 40 Cl S F O O O O O O N 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 -0.014426 1.090145 -0.349099 -0.264794 -0.288113 -0.481023 -0.484895 -0.204508 -0.204129 -0.413440 -0.488234 0.022000 -0.397076 -0.273173 0.505435 -0.141539 0.507382 -0.424135 -0.307556 -0.188278 -0.205949 0.295275 -0.291103 -0.286415 0.406107 -0.357517 -0.378422 0.267334 0.248040 0.243287 0.228168 0.320547 0.237339 0.324245 0.304304 0.286735 0.284426 0.265709 0.314575 0.292767 0.00000 -2.64931513e+00 -1.88522737e+00 3.66561891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7339 -4.7918 0.9317 8.3171 -305.2325 -179.6796 -167.0085 20.5070 17.6076 3.3586 -87.9256 37.6273 50.2984 20.5070 17.6076 3.3586 -472.1978 16.6334 -64.5635 -28.1174 -271.9031 -31.4016 -43.9308 15.1899 -30.5795 0.6599 -40763.3302 -2328.1732 -1586.0156 1287.5467 1139.0165 434.7411 -180.0211 917.4487 -128.0772 -6081.7326 -5283.8277 -669.6091 76.9446 301.3954 110.9043 0 -2151.0285582 5.839E-9 1.539E-5 -65.3705533,27.9749545,37.3955988,15.2464505,13.0908511,2.4970288 C01 [X(C15H13Cl1F1N3O6S1)] -2.6493151 -1.8852274 0.3665619 @ -0.000003722 0.000002237 -0.000005413 -0.000050537 -0.000080791 0.000051398 -0.000014543 0.000026439 -0.000019495 0.000019002 -0.000014877 -0.000004607 0.000003143 0.000000097 -0.000001002 0.000016578 -0.000004603 -0.000044259 0.000006913 0.000037153 0.000031232 -0.000004363 0.000001174 -0.000007458 -0.000002057 0.000001103 0.000001105 0.000003535 0.000002393 0.000006397 0.000016313 0.000008067 0.000004896 -0.000005805 0.000010403 -0.000005063 0.000000061 0.000010014 0.000001078 -0.000001651 0.000007941 0.000003447 -0.000009762 -0.000007334 0.000007633 0.000055900 0.000027233 -0.000002767 -0.000030449 0.000020530 -0.000004389 0.000004805 0.000003368 0.000001821 0.000014696 0.000002912 0.000002099 -0.000016805 -0.000004964 -0.000005712 -0.000014936 -0.000013155 0.000010356 -0.000009854 -0.000004764 -0.000010932 0.000011292 -0.000012073 -0.000008828 0.000008306 -0.000004208 0.000000982 0.000029861 -0.000021505 0.000002498 -0.000010318 0.000009847 -0.000000796 -0.000010950 0.000006994 -0.000003582 0.000002662 -0.000006856 -0.000000459 0.000001573 -0.000008792 0.000002219 -0.000002739 0.000001125 -0.000001991 -0.000000654 0.000002404 -0.000000246 -0.000005151 0.000000215 0.000000834 -0.000000155 0.000001360 -0.000001991 -0.000000358 0.000001824 -0.000002483 -0.000005172 -0.000002061 0.000003375 0.000001648 0.000000255 0.000002606 0.000000935 -0.000000602 0.000001501 0.000001722 0.000000901 0.000000462 -0.000001371 0.000000785 -0.000002242 0.000002408 -0.000000192 -0.000002224 404.6934031999998 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278695 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H13ClFN3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.6934031999998 0 1 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14879.inp" -scrdir="/scratch/" chk=000278695-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 000278695 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 35 32 19 16 16 16 16 16 16 14 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 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 1 0 0 0 0 0 0 2 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 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 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| 0.000106 0.000034 0.082170 0.027337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.384453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2501.3811527573 312 724 312 107 107 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 40 40 40 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 0 404.6934031999998 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.511753 0.000000 12.140009 1.863331 0.000000 2.942435 10.735296 11.408386 0.000000 6.867475 7.004474 7.492378 4.774683 0.000000 12.424657 1.607359 2.768391 11.328496 7.288248 0.000000 11.751364 1.608346 2.767167 11.334641 8.089334 2.819721 0.000000 6.417316 15.575276 16.706045 6.397387 10.543873 16.030013 15.840115 0.000000 5.330692 15.370458 16.414746 6.357810 10.766948 16.040598 15.471808 2.284102 0.000000 4.595474 8.318739 8.803023 2.786008 2.335290 8.928127 9.094076 8.983476 8.895017 0.000000 5.898594 6.049593 6.591653 4.820592 2.368184 6.810090 6.766669 10.499636 10.258691 2.341270 0.000000 5.266478 14.928654 15.994035 5.670515 10.008891 15.495102 15.143705 1.292068 1.291925 8.268215 9.747502 0.000000 4.870339 9.525176 9.983218 2.388928 2.840060 9.989415 10.401605 8.564871 8.726600 1.464635 3.718917 7.967932 0.000000 4.408861 10.381519 11.045060 1.484435 3.876062 10.793827 11.162876 7.103039 7.453376 2.476424 4.626239 6.594113 1.530949 0.000000 7.167946 4.640906 5.251568 6.174810 2.984234 5.428884 5.419927 11.607384 11.387338 3.701979 1.410534 10.888032 5.000018 5.899296 0.000000 9.744457 1.854165 2.814090 8.904086 5.277057 2.856848 2.851342 13.942609 13.731889 6.470045 4.195713 13.269524 7.700603 8.571107 2.786751 0.000000 2.795722 11.644260 12.450357 1.384129 5.958095 12.224756 12.138145 5.026031 5.024088 4.076589 5.907531 4.289431 3.707273 2.478644 7.202421 9.848912 0.000000 7.460540 4.107882 4.747488 6.995944 4.390388 5.237603 4.517774 12.147836 11.710768 4.733165 2.419944 11.348572 6.137027 6.960314 1.426775 2.404487 7.919757 0.000000 8.340869 4.123281 4.756322 6.964572 2.882490 4.543911 5.248306 12.352503 12.350100 4.418971 2.493685 11.743831 5.476910 6.407271 1.425738 2.418991 8.016205 2.468467 0.000000 8.813250 2.804833 3.566953 8.354486 5.382143 4.103942 3.129919 13.333774 12.919754 6.058352 3.718411 12.566111 7.421377 8.250573 2.460688 1.406582 9.251086 1.403545 2.854741 0.000000 9.570984 2.812393 3.567577 8.326747 4.233897 3.153902 4.106274 13.520223 13.502882 5.812645 3.760741 12.924393 6.882004 7.786640 2.448762 1.405562 9.332790 2.832110 1.406596 2.475616 0.000000 5.778956 7.044737 7.551005 4.052785 1.266544 7.580476 7.929717 9.977988 9.966081 1.391605 1.414176 9.318661 2.486408 3.521768 2.534380 5.215160 5.254049 3.775833 3.052553 4.984766 4.455748 0.000000 1.812217 12.080185 12.880220 2.389704 6.926285 12.803634 12.409065 4.787083 4.161145 4.847882 6.431427 3.761571 4.758049 3.761767 7.708295 10.306721 1.424969 8.202489 8.698782 9.537426 9.967612 6.039674 0.000000 4.114849 12.345345 13.261261 2.482332 6.529562 12.776346 12.886431 4.180916 4.802998 5.001325 6.819939 3.779502 4.411367 2.925657 8.037602 10.592139 1.419922 8.844701 8.686813 10.117306 9.977966 6.042940 2.449568 0.000000 4.090635 13.734166 14.728131 4.192792 8.586218 14.306879 14.032778 2.374140 2.375676 6.810028 8.375180 1.478154 6.495110 5.143214 9.561203 12.027870 2.811283 10.093189 10.410128 11.350409 11.633017 7.890917 2.413578 2.427701 0.000000 2.781209 13.129866 14.026588 3.687408 8.192637 13.839727 13.367874 3.647010 2.764619 6.196133 7.678983 2.488783 6.074515 4.938032 8.897315 11.402546 2.462275 9.316555 9.885334 10.607540 11.110912 7.336136 1.397415 2.840632 1.414584 0.000000 4.632652 13.379123 14.383831 3.747543 7.860899 13.817357 13.817960 2.775529 3.650198 6.320398 8.012362 2.494550 5.807556 4.330720 9.189116 11.666129 2.452807 9.893423 9.877983 11.138365 11.123561 7.341832 2.820542 1.406017 1.410115 2.468818 0.000000 5.961755 9.315925 9.745696 3.365557 2.341128 9.625992 10.331409 9.248001 9.601597 2.082283 3.915991 8.761026 1.103702 2.169654 5.010861 7.547981 4.592205 6.294125 5.196024 7.471384 6.568053 2.519972 5.750234 5.070581 7.308036 7.019923 6.473829 0.000000 4.813048 10.204932 10.505017 2.657535 3.633300 10.744558 11.076136 8.873585 8.910282 2.115567 4.348007 8.217501 1.105626 2.164803 5.659514 8.375788 3.980466 6.722712 6.204080 8.032465 7.601189 3.229454 4.892108 4.800018 6.749984 6.229661 6.160226 1.794528 0.000000 4.890455 9.951667 10.774002 2.124346 3.708644 10.266782 10.722101 6.951160 7.471621 2.772137 4.524915 6.545963 2.193015 1.106508 5.659969 8.192549 2.763492 6.735359 6.063017 7.950086 7.385185 3.480480 4.069372 2.898413 5.152433 5.110619 4.230121 2.517162 3.097369 0.000000 4.992802 11.348489 11.973515 2.132903 4.623705 11.690930 12.188220 6.986891 7.545010 3.435583 5.647176 6.601375 2.186433 1.107154 6.903262 9.550644 2.802191 8.013944 7.313426 9.291339 8.691401 4.452718 4.147741 2.896103 5.205928 5.189082 4.248173 2.559566 2.475850 1.816528 0.000000 3.705922 8.565066 9.068493 2.509399 3.254922 9.316673 9.178448 8.609041 8.287293 1.022135 2.532574 7.781095 2.127198 2.774144 3.938689 6.714496 3.706943 4.707033 4.912137 6.095155 6.252826 2.121057 4.209157 4.835815 6.345584 5.565460 6.058809 2.990711 2.512088 3.140770 3.775059 0.000000 6.784702 4.966101 5.536935 6.733082 4.908605 6.206242 5.109119 11.755876 11.132007 4.721167 2.636003 10.874464 6.180449 6.929187 2.192403 3.400993 7.587276 1.096576 3.462817 2.161335 3.928685 4.048094 7.690710 8.616766 9.653821 8.768542 9.599243 6.522415 6.679296 6.789540 8.007757 4.459976 0.000000 8.392816 4.991546 5.551495 6.664464 2.153781 5.155820 6.224657 12.120675 12.285433 4.134194 2.740092 11.585466 4.951827 5.900904 2.178689 3.418495 7.754661 3.452542 1.090885 3.945461 2.179223 2.751278 8.591137 8.319803 10.223673 9.799035 9.563679 4.486557 5.710738 5.548555 6.708938 4.821968 4.358718 0.000000 5.176749 6.513839 7.031406 4.592930 3.246696 7.438652 7.027665 10.180674 9.733115 2.454820 1.022713 9.332619 3.919174 4.719391 2.066106 4.692400 5.611578 2.520711 3.374390 3.921812 4.514800 2.088885 5.923870 6.667445 7.986639 7.155651 7.789314 4.370343 4.415641 4.727046 5.775988 2.214532 2.285471 3.744607 0.000000 9.243502 2.926165 3.624937 9.085032 6.425383 4.418063 2.682074 13.860256 13.309715 6.912761 4.601241 13.047691 8.319192 9.108230 3.459768 2.182002 9.917432 2.182476 3.948606 1.094043 3.461825 5.936324 10.073035 10.828329 11.887901 11.084157 11.782299 8.446928 8.891514 8.822079 10.171914 6.831655 2.506329 5.039400 4.623483 0.000000 10.489275 2.934349 3.621374 9.044072 4.678963 2.712565 4.426338 14.178475 14.295655 6.534684 4.664280 13.653487 7.462806 8.362876 3.446962 2.178495 10.055210 3.926398 2.177881 3.460437 1.094484 5.146758 10.784768 10.602524 12.363172 11.924105 11.761751 7.006558 8.201124 7.915313 9.195801 7.081421 5.022962 2.525370 5.496218 4.355289 0.000000 4.979635 12.210737 13.123502 2.761217 6.129044 12.519009 12.867850 4.832566 5.768936 4.920408 6.787920 4.655495 4.133798 2.606655 7.960165 10.474302 2.184130 8.905038 8.441604 10.140286 9.733333 5.848991 3.445126 1.093032 3.417550 3.933656 2.163387 4.580644 4.616851 2.429635 2.360800 4.980889 8.809113 7.954069 6.798137 10.930437 10.263085 0.000000 2.940724 13.594722 14.478000 4.570496 9.006357 14.392190 13.722051 3.974115 2.423626 6.934643 8.268280 2.691285 6.937384 5.908303 9.455103 11.898341 3.461725 9.734262 10.532048 11.005445 11.718158 8.065497 2.181618 3.933080 2.175930 1.092700 3.450866 7.929223 7.030135 6.110536 6.202599 6.200072 9.086216 10.533457 7.642383 11.389717 12.582238 5.026056 0.000000 5.725067 14.020838 15.087014 4.659500 8.477071 14.360316 14.489439 2.432585 3.975621 7.134119 8.811859 2.693627 6.528607 5.006921 9.938843 12.344729 3.452544 10.692709 10.525866 11.896383 11.745184 8.080228 3.912903 2.185862 2.166559 3.448085 1.092755 7.071547 6.926525 4.789839 4.787261 6.969948 10.462462 10.152469 8.667615 12.565679 12.317010 2.514069 4.336019 0.000000 C15H13ClFN3O6S 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 0 404.6934031999998 AuxInfo=1/0/N:18,19,27,20,21,24,13,14,26,15,25,16,23,17,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(1,2)(4,5)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1,24.1,25.1/rA:40ClSFOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;s10;s4s13;s11;s2;s4;s15;s15;s16s18;s16s19;s5s10s11;s1s17;s17;s12;s23s25;s24s25;s13;s13;s14;s14;s10;s18;s19;s11;s20;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3478898 0.0394522 0.0383143 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= 19306 NPrTT= 98507 LenC2= 13045 LenP2D= 39493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2150.09430629582 -2149.05619279894 1.038113496882 -2137.56091944214 11.495273356796 -2150.24254145160 -12.681622009452 -2150.66196716831 -0.419425716712 -2150.93342293501 -0.271455766701 -2150.94529708213 -0.011874147121 -2151.01571680036 -0.070419718231 -2151.02506655140 -0.009349751036 -2151.02720164954 -0.002135098139 -2151.02803311982 -0.000831470282 -2151.02830585723 -0.000272737409 -2151.02835979213 -0.000053934901 -2151.02836733947 -0.000007547344 -2151.02857166888 -0.000204329402 -2151.02857577454 -0.000004105666 -2151.02857069314 0.000005081400 -2151.02857619416 -0.000005501017 -2151.02857679501 -0.000000600857 -2151.02857681416 -0.000000019144 -2151.02857681559 -0.000000001432 -2151.02857681583 -0.000000000237 -2151.02857681594 -0.000000000110 -2151.02857681588 0.000000000055 -2151.02857682 24 2.142939033271e+03 -1.006597821498e+04 3.270629452132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314914 IEndB= 314914 NGot= 939524096 MDV= 939323479 LenX= 939323479 LenY= 939225694 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523380 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= 560000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 9.70D+02 1.51D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 6.13D+02 6.75D+00. 120 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 2.50D+00 3.54D-01. 120 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 4.08D-03 1.38D-02. 111 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.62D-06 1.23D-04. 27 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.50D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.86D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 621 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.966 -4.287 220.187 -7.153 -32.589 202.279 642.214 -46.509 502.029 -15.854 -136.439 510.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4457.500S 2018-03-25T06:03:54.000+02:00 -100.74219 -88.33558 -24.25046 -18.85256 -18.81414 -18.81405 -18.80541 -18.80515 -18.76955 -14.22617 -14.08324 -14.06429 -10.07046 -10.03257 -10.01220 -10.00669 -10.00487 -9.99817 -9.98433 -9.97911 -9.96917 -9.96669 -9.96598 -9.96210 -9.95825 -9.95570 -9.94269 -9.22097 -7.92625 -7.04712 -7.03296 -7.03231 -5.94614 -5.94456 -5.94343 -1.12364 -1.05286 -1.03202 -1.00127 -0.99072 -0.96846 -0.92372 -0.90941 -0.88418 -0.85791 -0.82696 -0.81452 -0.76996 -0.75029 -0.73328 -0.72814 -0.72163 -0.67717 -0.65951 -0.63324 -0.61676 -0.60488 -0.58939 -0.57380 -0.56110 -0.55198 -0.53467 -0.53063 -0.50526 -0.50240 -0.49597 -0.48876 -0.48369 -0.46368 -0.45760 -0.45438 -0.45098 -0.44360 -0.43901 -0.43584 -0.43355 -0.42708 -0.42484 -0.42198 -0.41390 -0.40471 -0.39748 -0.39093 -0.38178 -0.37726 -0.37465 -0.35408 -0.34193 -0.33685 -0.33258 -0.32647 -0.32112 -0.31215 -0.30435 -0.30127 -0.28318 -0.28307 -0.27812 -0.27338 -0.27245 -0.27118 -0.27016 -0.25754 -0.25269 -0.25248 -0.25045 -0.23643 -0.15256 -0.14809 -0.10169 -0.09312 -0.08221 -0.06569 -0.06060 -0.05798 -0.02289 -0.00911 -0.00412 0.00355 0.01057 0.04445 0.04987 0.05410 0.06078 0.06152 0.06399 0.06969 0.08854 0.09531 0.10629 0.11534 0.11877 0.12366 0.12638 0.13083 0.13647 0.14024 0.14198 0.14778 0.15494 0.16442 0.17206 0.18110 0.18958 0.19466 0.20365 0.21019 0.22325 0.23495 0.23903 0.24284 0.25097 0.25769 0.26336 0.27441 0.27814 0.28092 0.28372 0.29094 0.29306 0.29542 0.29642 0.30527 0.30776 0.31748 0.32151 0.32317 0.32466 0.32858 0.33619 0.34396 0.34759 0.35335 0.35635 0.36272 0.36614 0.36848 0.37054 0.37628 0.38454 0.38733 0.39071 0.39704 0.40807 0.41754 0.41946 0.42246 0.45383 0.45623 0.46193 0.47204 0.47260 0.48543 0.49499 0.50012 0.50987 0.51244 0.51518 0.52137 0.54885 0.56188 0.56508 0.57313 0.58058 0.58306 0.58495 0.59972 0.60980 0.61178 0.61995 0.62465 0.64625 0.64897 0.65741 0.66069 0.66916 0.67711 0.68633 0.69645 0.70746 0.71937 0.72038 0.74302 0.75324 0.76764 0.77717 0.78898 0.79034 0.80082 0.80870 0.82319 0.82655 0.83740 0.84318 0.86604 0.86668 0.88698 0.89633 0.90772 0.91214 0.91301 0.92077 0.93519 0.93768 0.94517 0.96507 0.97995 0.99743 1.00857 1.01652 1.03259 1.04675 1.05959 1.08053 1.08269 1.09872 1.10846 1.11059 1.16668 1.17949 1.21945 1.25275 1.26255 1.27541 1.33508 1.35135 1.35460 1.38307 1.39536 1.39839 1.41041 1.45645 1.52563 1.67205 1.73310 1.73663 1.75486 4.98025 5.03099 5.06820 5.84091 5.87548 5.87875 7.26372 8.79187 22.19781 22.24043 22.35453 22.45719 22.47960 22.50112 22.52776 22.52859 22.57584 22.57954 22.58081 22.65366 22.67018 22.72067 22.73215 31.32868 31.42931 31.47530 41.39998 41.40608 41.43252 41.50872 41.51556 41.54263 52.85744 191.49217 217.69517 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 40 Cl S F O O O O O O N 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 -0.014485 1.090131 -0.349093 -0.264812 -0.288160 -0.481031 -0.484896 -0.204501 -0.204127 -0.413524 -0.488322 0.022008 -0.397149 -0.273147 0.505421 -0.141373 0.507574 -0.424203 -0.307521 -0.188414 -0.205950 0.295523 -0.290933 -0.286759 0.406191 -0.357647 -0.378415 0.267338 0.248063 0.243281 0.228147 0.320569 0.237349 0.324253 0.304303 0.286734 0.284448 0.265756 0.314598 0.292776 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 23 24 25 26 27 Cl S F O O O O O O N N N C C C C C C C C C C C C C C C -0.014485 1.090131 -0.349093 -0.264812 -0.288160 -0.481031 -0.484896 -0.204501 -0.204127 -0.092955 -0.184019 0.022008 0.118252 0.198281 0.505421 -0.141373 0.507574 -0.186854 0.016733 0.098320 0.078499 0.295523 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