Gaussian 09 GINC-KIMIK2077 CBGUSER 000266881 EM64L-G09RevD.01 3-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 358.3052999999997 0 1 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26757.inp" -scrdir="/scratch/" chk=000266881.chk nprocshared=4 mem=3GB #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 000266881 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 2 3 5 9 10 6 28 7 15 10 16 10 13 14 18 19 12 13 25 17 26 29 17 30 21 31 24 32 33 22 34 23 35 22 23 27 24 38 36 37 39 40 41 42 43 44 45 46 47 48 1.4439 1.4457 1.7366 1.7186 1.2246 1.3979 1.0607 1.4269 1.4225 1.474 1.413 1.5004 1.3995 1.3988 1.4005 1.4002 1.4138 1.4012 1.4946 1.4028 1.4943 1.091 1.3962 1.0893 1.3822 1.0963 1.3846 1.0943 1.0889 1.3941 1.0968 1.3939 1.0962 1.4062 1.4067 1.4912 1.4087 1.0918 1.0888 1.0885 1.0861 1.0983 1.0998 1.0992 1.0996 1.1001 1.0976 1.0992 1.0992 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 6 5 5 7 6 6 10 10 10 13 1 1 18 4 4 7 12 12 13 11 11 17 8 8 11 8 8 17 6 6 21 7 7 24 12 12 14 9 9 22 9 9 23 22 22 23 15 15 24 18 18 20 19 19 20 16 16 21 11 11 11 40 40 41 12 12 12 43 43 44 20 20 20 46 46 47 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 5 9 5 9 9 6 28 28 7 15 15 10 16 16 13 14 14 18 19 19 7 8 8 13 25 25 17 26 26 11 29 29 17 30 30 21 31 31 24 32 32 14 33 33 22 34 34 23 35 35 23 27 27 24 38 38 20 36 36 20 37 37 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.8842 103.256 110.0582 108.8412 109.3647 102.7716 127.8567 117.1821 114.9577 120.3496 120.4289 119.2179 121.8026 118.478 119.7158 119.2841 120.4107 120.265 119.9183 120.3469 119.7326 122.4667 119.0746 118.4582 119.4499 120.944 119.6054 119.4964 120.8035 119.6998 120.4103 119.5069 120.0807 119.5809 120.261 120.1574 120.3979 120.3498 119.1487 121.7476 119.0314 119.2204 120.7918 119.7817 119.4263 120.2844 120.0557 119.6582 120.3032 120.0322 119.663 119.5131 120.2691 120.212 120.7892 119.828 119.3792 120.0868 119.8331 120.0799 120.0769 119.8894 120.0334 119.3544 120.7208 119.9206 112.6462 111.2195 111.394 106.852 107.0297 107.4065 111.3251 111.1635 112.7748 107.2147 107.0667 106.999 112.5802 112.6276 110.6249 106.8917 106.8984 106.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 9 9 2 2 3 3 5 5 1 1 28 28 5 5 15 15 5 5 7 7 6 6 16 16 6 6 10 10 13 13 14 14 10 10 14 14 10 10 13 13 1 1 19 19 1 1 18 18 13 13 25 25 12 12 25 25 12 12 12 13 13 13 11 11 26 26 11 11 11 17 17 17 8 8 30 30 6 6 31 31 7 7 32 32 9 9 34 34 9 9 35 35 23 23 27 27 22 22 27 27 22 22 22 23 23 23 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 25 25 25 25 25 25 17 17 17 17 26 26 26 26 26 26 17 17 17 17 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 27 27 27 27 27 27 24 24 24 24 6 28 6 28 6 28 18 19 18 19 18 19 7 15 7 15 10 16 10 16 21 31 21 31 4 8 4 8 24 32 24 32 4 7 4 7 11 29 11 29 17 30 17 30 22 34 22 34 23 35 23 35 17 26 17 26 8 29 8 29 40 41 42 40 41 42 14 33 14 33 43 44 45 43 44 45 12 33 12 33 24 38 24 38 21 39 21 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 46 47 48 46 47 48 16 39 16 39 -163.4612 15.8186 -33.8481 145.4317 82.0382 -98.6819 -23.5944 155.858 -158.6299 20.8225 85.8605 -94.6871 -167.7878 11.5161 12.9188 -167.7773 -0.1716 -179.4806 -179.4839 1.2071 -179.7391 3.992 -0.4273 -176.6963 -9.1139 170.6117 170.1867 -10.0877 -1.5077 178.2161 179.1685 -1.1077 -63.3058 116.9591 114.3917 -65.3435 178.5837 -0.8953 0.8829 -178.5962 -178.1412 1.5561 -0.4665 179.2308 179.9963 0.4777 0.5406 -178.978 -179.9941 -0.4582 -0.5407 178.9951 0.028 -179.7738 179.7097 -0.0921 -0.6578 178.8183 179.6562 -0.8677 179.9331 -60.1362 59.6502 -0.3857 119.545 -120.6686 0.3847 -179.4848 -179.8113 0.3192 -59.033 60.4272 -179.4041 121.1656 -119.3743 0.7945 -0.1671 179.7029 -179.8647 0.0053 -0.1139 -179.4259 176.1995 -3.1125 0.9825 -179.7607 -178.7408 0.5159 -0.1215 -179.9808 179.399 -0.4603 0.1218 179.9419 -179.4158 0.4043 -0.2974 179.5616 -179.4218 0.4371 0.2973 -179.5226 179.4222 -0.3976 -149.781 -28.8325 90.6888 31.1007 152.0492 -88.4295 -0.1507 -179.4135 179.1643 -0.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 17458 LenP2D= 52654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.31D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00506 0.00576 0.00807 0.00842 0.00865 0.01427 0.01512 0.01538 0.01560 0.01602 0.01640 0.01705 0.01841 0.01893 0.01907 0.01977 0.02002 0.02026 0.02048 0.02074 0.02086 0.02092 0.02095 0.02103 0.02103 0.02112 0.02112 0.02127 0.02132 0.02139 0.02140 0.02215 0.02302 0.02922 0.03996 0.06883 0.07162 0.07164 0.07176 0.07203 0.07230 0.07320 0.10158 0.10649 0.13147 0.13980 0.15827 0.15851 0.15962 0.15981 0.15989 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16022 0.16063 0.16088 0.16210 0.18589 0.19299 0.21868 0.22007 0.22072 0.22385 0.22640 0.22973 0.23365 0.23806 0.24133 0.24583 0.24615 0.24982 0.24996 0.24999 0.25030 0.25316 0.26579 0.28109 0.30023 0.32351 0.32922 0.32987 0.33191 0.33444 0.33584 0.33693 0.33723 0.33750 0.33771 0.33773 0.33872 0.33938 0.34038 0.34099 0.34239 0.34293 0.34601 0.34670 0.34699 0.34859 0.34945 0.34952 0.34983 0.35313 0.36837 0.39008 0.39804 0.41037 0.41259 0.41569 0.41828 0.41939 0.43391 0.44006 0.44304 0.44890 0.44968 0.45362 0.45847 0.46096 0.46724 0.46920 0.47793 0.48734 0.51785 0.55227 0.83984 0.95994 0.98099 RFO step: Lambda=-5.20354307D-08. 1 2 3 0.00160285 0.00000111 0.00000000 0.00000144 0.00000112 0.00000112 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.06247 3.07576 3.45101 3.57277 2.44583 2.62917 1.99087 2.74946 2.69677 2.79538 2.69734 2.83070 2.68395 2.68238 2.65343 2.65165 2.70557 2.66641 2.86821 2.67764 2.86612 2.07026 2.66437 2.06845 2.65201 2.06667 2.65025 2.06708 2.07197 2.66742 2.06901 2.66965 2.06827 2.68580 2.68336 2.86796 2.68254 2.07110 2.07100 2.07112 2.06792 2.08353 2.09190 2.09214 2.09215 2.09203 2.08410 2.08575 2.08564 2.09239 2.13289 1.78681 1.89266 1.93192 1.87592 1.81933 2.22441 2.02890 2.02559 2.06066 2.14287 2.07955 2.09764 2.06435 2.12041 2.06027 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-0.00037 -0.00028 0.00036 0.00028 0.00028 0.00019 -0.00024 -0.00027 -0.00015 -0.00018 -0.00022 -0.00026 -0.00013 -0.00017 -0.00010 -0.00008 -0.00019 -0.00016 0.00026 0.00030 0.00032 0.00036 0.00009 0.00012 0.00003 0.00006 -0.00013 -0.00016 -0.00008 -0.00011 -0.00003 -0.00006 -0.00004 -0.00007 0.00005 0.00015 0.00006 0.00016 -0.00008 -0.00007 -0.00020 -0.00019 0.00005 0.00002 0.00017 0.00014 -0.00086 -0.00090 -0.00092 -0.00098 -0.00102 -0.00104 0.00004 0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 0.00005 0.00001 0.00003 0.00005 0.00007 0.00008 0.00010 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00008 -0.00007 -0.00010 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00012 -0.00011 0.00004 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00255 -0.00254 -0.00260 -0.00259 -0.00257 -0.00263 0.00009 0.00013 0.00009 0.00013 3.06234 3.07552 3.45185 3.57285 2.44589 2.62905 1.99073 2.74950 2.69680 2.79540 2.69734 2.83062 2.68402 2.68233 2.65344 2.65164 2.70559 2.66637 2.86821 2.67762 2.86610 2.07026 2.66436 2.06846 2.65200 2.06666 2.65024 2.06708 2.07197 2.66738 2.06901 2.66964 2.06827 2.68581 2.68334 2.86794 2.68253 2.07110 2.07100 2.07113 2.06791 2.08352 2.09192 2.09213 2.09215 2.09203 2.08409 2.08572 2.08565 2.09239 2.13303 1.78675 1.89262 1.93177 1.87592 1.81943 2.22446 2.02853 2.02582 2.06068 2.14288 2.07951 2.09765 2.06435 2.12040 2.06017 2.14866 2.07085 2.05242 2.07279 2.15780 2.10548 2.04874 2.12886 2.07736 2.10704 2.09877 2.07479 2.10882 2.09954 2.12910 2.05946 2.09460 2.09035 2.09991 2.09198 2.10090 2.07861 2.10147 2.12637 2.06836 2.08801 2.12342 2.07701 2.08273 2.05245 2.10590 2.12470 2.05196 2.10532 2.12568 2.07266 2.10443 2.10575 2.11394 2.07651 2.09203 2.11549 2.08131 2.08638 2.11592 2.08100 2.08625 2.07905 2.10128 2.10268 1.94069 1.94691 1.94731 1.88153 1.88221 1.86152 1.94518 1.94612 1.94324 1.85895 1.88327 1.88337 1.94822 1.94747 1.93241 1.88784 1.87233 1.87215 -2.98458 0.26206 -0.68472 2.56192 1.32741 -1.70914 -0.46422 2.65782 -2.80225 0.31979 1.42988 -1.73127 -2.86639 0.29135 0.17029 -2.95516 0.04480 -3.05488 -3.11234 0.07117 3.09132 0.02069 -0.03396 -3.10459 -0.25953 2.86601 2.83877 -0.31887 -0.05943 3.05008 3.12466 -0.04903 -0.57395 2.58319 2.47635 -0.64969 3.08768 -0.04739 0.03322 -3.10185 -3.06584 0.02892 -0.01606 3.07870 3.13585 0.01162 0.01485 -3.10939 -3.13634 -0.01754 -0.01556 3.10324 -0.00351 -3.13599 3.13172 -0.00076 -0.02335 3.11160 3.12457 -0.02367 -3.12482 -1.02382 1.05624 0.01034 2.11133 -2.09179 0.02026 -3.11362 -3.13040 0.01891 -1.04614 1.02872 3.13327 2.10470 -2.10363 0.00091 -0.01034 3.12351 -3.10532 0.02853 -0.01790 -3.11905 3.05180 -0.04935 0.00877 3.12973 -3.10038 0.02058 -0.00509 3.14035 3.11895 -0.01879 0.00655 -3.14048 -3.11197 0.02419 -0.00305 3.13468 -3.11628 0.02145 0.00230 -3.13384 3.11550 -0.02064 -2.64374 -0.52907 1.55483 0.52676 2.64143 -1.55786 0.03113 -3.08980 3.13193 0.01099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.008461 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065520e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 2 3 5 9 10 6 28 7 15 10 16 10 13 14 18 19 12 13 25 17 26 29 17 30 21 31 24 32 33 22 34 23 35 22 23 27 24 38 36 37 39 40 41 42 43 44 45 46 47 48 1.6206 1.6276 1.8262 1.8906 1.2943 1.3913 1.0535 1.455 1.4271 1.4793 1.4274 1.4979 1.4203 1.4195 1.4041 1.4032 1.4317 1.411 1.5178 1.4169 1.5167 1.0955 1.4099 1.0946 1.4034 1.0936 1.4025 1.0939 1.0964 1.4115 1.0949 1.4127 1.0945 1.4213 1.42 1.5177 1.4195 1.096 1.0959 1.096 1.0943 1.1026 1.107 1.1071 1.1071 1.1071 1.1029 1.1037 1.1037 1.1072 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 6 5 5 7 6 6 10 10 10 13 1 1 18 4 4 7 12 12 13 11 11 17 8 8 11 8 8 17 6 6 21 7 7 24 12 12 14 9 9 22 9 9 23 22 22 23 15 15 24 18 18 20 19 19 20 16 16 21 11 11 11 40 40 41 12 12 12 43 43 44 20 20 20 46 46 47 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 5 9 5 9 9 6 28 28 7 15 15 10 16 16 13 14 14 18 19 19 7 8 8 13 25 25 17 26 26 11 29 29 17 30 30 21 31 31 24 32 32 14 33 33 22 34 34 23 35 35 23 27 27 24 38 38 20 36 36 20 37 37 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.2053 102.3769 108.4413 110.6908 107.4825 104.2402 127.4492 116.2474 116.058 118.067 122.7773 119.1495 120.186 118.2784 121.4905 118.0445 123.1013 118.6527 117.5932 118.7641 123.6324 120.6321 117.3834 121.9784 119.0244 120.7243 120.2503 118.8776 120.8262 120.2942 121.9874 118.0017 120.0099 119.7672 120.3173 119.8612 120.3717 119.0971 120.405 121.8314 118.5108 119.6324 121.6619 119.0052 119.3314 117.5965 120.6585 121.7373 117.5697 120.626 121.7908 118.7557 120.575 120.649 121.1191 118.9754 119.865 121.2084 119.2512 119.5401 121.2316 119.2338 119.5339 119.1214 120.3929 120.475 111.1939 111.5535 111.5712 107.8031 107.84 106.6569 111.452 111.5049 111.3392 106.5107 107.9022 107.9078 111.6253 111.5835 110.7199 108.1633 107.2737 107.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 3 3 9 9 2 2 3 3 5 5 1 1 28 28 5 5 15 15 5 5 7 7 6 6 16 16 6 6 10 10 13 13 14 14 10 10 14 14 10 10 13 13 1 1 19 19 1 1 18 18 13 13 25 25 12 12 25 25 12 12 12 13 13 13 11 11 26 26 11 11 11 17 17 17 8 8 30 30 6 6 31 31 7 7 32 32 9 9 34 34 9 9 35 35 23 23 27 27 22 22 27 27 22 22 22 23 23 23 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 25 25 25 25 25 25 17 17 17 17 26 26 26 26 26 26 17 17 17 17 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 27 27 27 27 27 27 24 24 24 6 28 6 28 6 28 18 19 18 19 18 19 7 15 7 15 10 16 10 16 21 31 21 31 4 8 4 8 24 32 24 32 4 7 4 7 11 29 11 29 17 30 17 30 22 34 22 34 23 35 23 35 17 26 17 26 8 29 8 29 40 41 42 40 41 42 14 33 14 33 43 44 45 43 44 45 12 33 12 33 24 38 24 38 21 39 21 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 46 47 48 46 47 48 16 39 16 -171.0051 14.9502 -39.2356 146.7197 76.0518 -97.993 -26.575 152.3042 -160.5256 18.3536 81.9509 -99.1699 -164.2764 16.6436 9.778 -169.302 2.5459 -175.0475 -178.3398 4.0668 177.1333 1.2007 -1.9372 -177.8697 -14.8573 164.2253 162.6572 -18.2602 -3.3992 174.7608 179.0404 -2.7996 -32.9 147.9889 141.8662 -37.2449 176.906 -2.7221 1.9016 -177.7265 -175.6521 1.6664 -0.916 176.4025 179.673 0.6689 0.853 -178.1511 -179.7017 -1.0133 -0.8947 177.7937 -0.1965 -179.6753 179.4459 -0.0329 -1.3407 178.2801 179.0151 -1.364 -178.9896 -58.6092 60.5709 0.6484 121.0288 -119.7911 1.1587 -178.398 -179.3597 1.0836 -59.941 58.9416 179.522 120.5876 -120.5298 0.0506 -0.5952 178.9601 -177.9261 1.6292 -1.0259 -178.7087 174.8531 -2.8296 0.5051 179.3246 -177.6348 1.1848 -0.2911 179.9302 178.7016 -1.0771 0.3763 -179.9359 -178.2958 1.392 -0.1771 179.6009 -178.5497 1.2284 0.1332 -179.5537 178.5045 -1.1824 -151.329 -30.168 89.2339 30.3295 151.4904 -89.1076 1.7785 -177.04 179.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443874 0.000000 1.445714 2.513531 0.000000 4.207584 4.342342 5.226607 0.000000 1.736639 2.500126 2.593768 2.653848 0.000000 2.819539 3.837525 3.155018 2.894350 1.397925 0.000000 4.103456 4.928436 4.574374 2.368576 2.450669 1.426852 0.000000 6.094482 6.538556 6.885774 2.353022 4.398054 3.875056 2.555730 0.000000 1.718644 2.596285 2.586804 4.797306 2.699863 3.516040 4.639309 6.444181 0.000000 4.618485 5.080678 5.421248 1.224581 2.910346 2.534812 1.473991 1.500445 5.115797 0.000000 8.389043 8.670555 9.161789 4.350306 6.681996 6.169985 4.812594 2.430458 8.834375 3.796801 0.000000 8.875380 9.288447 9.662514 4.998200 7.194879 6.585099 5.192259 2.804848 9.072422 4.304888 1.413832 0.000000 7.038156 7.307506 7.807442 3.031603 5.331315 4.887404 3.597306 1.399519 7.588303 2.502854 1.401160 2.431078 0.000000 6.739978 7.328035 7.531537 3.395201 5.135739 4.501063 3.209925 1.398819 6.761098 2.516521 2.813837 2.433591 2.426660 0.000000 3.198001 4.471302 2.901050 4.309736 2.447819 1.422464 2.457800 5.007013 3.802791 3.823500 7.226795 7.556432 6.017292 5.468239 0.000000 5.253450 6.217695 5.462401 3.618146 3.724671 2.440300 1.412977 2.899496 5.696975 2.496789 4.789384 4.994431 3.830095 3.227907 2.795063 0.000000 8.131337 8.678685 8.920233 4.599896 6.517749 5.860344 4.521435 2.415407 8.123896 3.794475 2.433064 1.402794 2.793423 1.396172 6.769690 4.316301 0.000000 2.704879 2.962705 3.848065 4.908521 3.448395 4.417659 5.295889 6.630508 1.400549 5.420722 8.930895 9.116042 7.752020 6.872082 4.984551 6.453268 8.166437 0.000000 2.710309 3.850242 2.946351 5.717037 3.543857 3.902397 5.026984 7.010233 1.400166 5.775163 9.439777 9.535768 8.253979 7.135581 3.735732 5.806122 8.468651 2.422216 0.000000 4.524019 5.196435 5.188288 6.660148 5.192586 5.682488 6.472762 7.835004 2.805384 6.839077 10.161799 10.039306 9.132968 7.674016 5.841590 7.289536 8.860849 2.426250 2.426327 0.000000 4.575671 5.848849 4.176732 5.071785 3.708943 2.433827 2.818857 5.159072 5.028929 4.292505 7.179823 7.389680 6.128306 5.446523 1.382177 2.411227 6.602218 6.179638 4.733084 6.721199 0.000000 4.002645 4.340615 4.987136 5.888926 4.654538 5.424069 6.177925 7.335649 2.423721 6.293371 9.605165 9.604849 8.538272 7.331693 5.884706 7.205807 8.537266 1.394125 2.798061 1.406234 6.934478 0.000000 4.006188 4.990583 4.327091 6.580028 4.725788 5.011816 5.948153 7.681596 2.423424 6.601989 10.081479 10.005294 8.997814 7.579966 4.868587 6.630456 8.827672 2.798154 1.393902 1.406684 5.678793 2.430061 0.000000 5.457497 6.613419 5.321038 4.803231 4.221011 2.823104 2.443863 4.278425 5.869050 3.780055 6.073379 6.203671 5.176834 4.463171 2.426592 1.384601 5.473067 6.838267 5.693846 7.405028 1.408738 7.543601 6.520436 0.000000 9.476736 9.629722 10.225062 5.399172 7.783909 7.334926 6.025893 3.793774 10.071610 5.004041 1.494552 2.530941 2.503199 4.308289 8.387491 5.995541 3.810283 10.162090 10.753268 11.537159 8.335361 10.907183 11.461636 7.228326 0.000000 10.360336 10.765373 11.145556 6.464554 8.685827 8.052941 6.651015 4.299041 10.504867 5.799088 2.528966 1.494304 3.806995 3.795299 8.973163 6.334674 2.505578 10.500825 10.929647 11.312964 8.709451 10.908305 11.322966 7.455264 2.947558 0.000000 6.015157 6.645979 6.637953 7.886663 6.623162 7.024923 7.695785 8.859526 4.296530 8.014763 11.102365 10.826923 10.183556 8.512219 7.143545 8.405317 9.579290 3.792342 3.791918 1.491176 7.887862 2.512981 2.512649 8.495813 12.512159 12.000063 0.000000 2.413326 2.613025 3.480605 1.829128 1.060746 2.081045 2.592172 3.936114 3.308047 2.474359 6.095702 6.705620 4.733899 4.817394 3.364357 3.991554 6.150971 3.681446 4.346803 5.654994 4.507928 4.898494 5.417821 4.769979 7.127803 8.191461 7.043902 0.000000 6.863760 6.989554 7.600590 2.940624 5.199932 4.895423 3.769201 2.157080 7.635914 2.694899 2.164699 3.423028 1.091000 3.410908 6.052747 4.168386 3.884250 7.840926 8.411455 9.448185 6.280139 8.765748 9.281089 5.462780 2.709789 4.690462 10.596122 4.525876 0.000000 6.325774 7.044145 7.102698 3.592215 4.853076 4.198606 3.096740 2.163120 6.118425 2.730385 3.903149 3.419517 3.414663 1.089322 5.053167 3.138403 2.159637 6.233416 6.354542 6.778074 5.047775 6.562556 6.678053 4.200040 5.397588 4.664398 7.550729 4.695704 4.309930 0.000000 2.801040 4.135187 2.080495 5.012632 2.697927 2.191163 3.455802 5.999711 3.472368 4.720071 8.246724 8.610620 6.995113 6.486104 1.096302 3.889824 7.812980 4.801772 3.300993 5.628781 2.142058 5.729502 4.541592 3.413033 9.381560 10.040618 6.967373 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6.778066 4.627481 9.312691 10.618041 11.085568 9.022293 10.107226 11.307585 8.153253 1.102557 4.075611 12.101367 6.504432 2.376449 5.941694 9.576207 6.203213 5.598995 8.681330 11.006885 10.121651 12.171658 10.086193 8.666914 0.000000 9.855538 9.704902 11.136059 5.788178 8.302003 8.267938 7.068549 4.524430 10.185000 5.725430 2.182568 2.882498 3.283938 4.887454 9.537380 7.435771 4.213614 9.745042 11.126355 11.252600 9.766553 10.320156 11.618343 8.813838 1.106988 2.936783 12.084632 7.452224 3.522723 5.954037 10.444525 6.767771 4.970794 9.173487 11.614321 10.208765 12.444093 10.826679 9.257437 1.785328 0.000000 10.131462 10.111920 11.229811 6.001513 8.437285 8.203566 6.903794 4.511258 10.675430 5.733254 2.182886 2.895782 3.277100 4.887428 9.361431 7.021870 4.227549 10.457016 11.543217 11.996698 9.411437 11.154396 12.166671 8.334485 1.107115 2.962998 12.931254 7.666360 3.522502 5.967222 10.325009 6.217831 4.997934 9.950333 11.878181 11.198765 12.937811 10.424276 8.639376 1.785849 1.775870 0.000000 10.941792 11.218585 11.988186 7.012685 9.215567 8.713447 7.295045 4.891691 11.153011 6.367438 2.890428 2.180423 4.217114 4.506156 9.695713 7.071071 3.285108 10.947574 11.791244 12.025726 9.485565 11.400745 12.203316 8.249148 2.953594 1.107120 12.756746 8.623272 4.997510 5.405268 10.742827 6.112227 3.517201 10.646031 12.130906 11.441067 12.829134 10.416194 8.338425 4.021290 3.060505 2.521743 0.000000 10.671773 10.834114 11.885835 6.814958 9.077763 8.763805 7.443121 4.897768 10.674287 6.349648 2.884631 2.181036 4.210669 4.511856 9.857567 7.479083 3.285302 10.259541 11.376473 11.280499 9.833640 10.579714 11.653128 8.731483 2.940328 1.107057 11.898179 8.417232 4.979162 5.398509 10.848168 6.670369 3.507775 9.910790 11.865383 10.468196 12.329611 10.815507 8.978647 4.000541 2.482799 3.075205 1.774240 0.000000 10.743844 11.166587 11.803299 7.122192 9.100710 8.533774 7.154462 4.876751 10.662917 6.356669 3.481952 2.175766 4.625350 4.048773 9.432052 6.878682 2.640064 10.409404 11.165468 11.157181 9.175956 10.663218 11.393265 7.968978 4.076290 1.102857 11.724951 8.616682 5.603736 4.717633 10.472880 5.980470 2.365433 10.239077 11.559084 10.671854 11.938463 10.064440 8.034756 5.159336 3.999353 4.028898 1.786801 1.786814 0.000000 6.703223 7.568161 7.213323 8.561222 7.291128 7.420395 8.043810 9.117767 4.838973 8.464105 11.067815 10.830860 10.253390 8.828820 7.364193 8.612512 9.737689 4.617681 4.112586 2.180865 7.948463 3.429554 2.719339 8.576065 12.359577 11.912489 1.103731 7.785308 10.618261 8.045441 7.196266 9.321820 9.735737 5.580612 4.837232 3.753440 2.515756 8.182389 9.244807 12.534643 12.474029 13.240345 12.888832 12.103497 11.769049 0.000000 6.696522 7.229854 7.561066 8.100604 7.219144 7.572420 8.075604 8.741273 4.837630 8.182404 10.451389 10.295203 9.703814 8.550498 7.844742 8.837032 9.363549 4.109449 4.617909 2.180301 8.584326 2.717287 3.429049 9.077566 11.619287 11.323678 1.103674 7.485079 10.014061 7.939561 7.773436 9.460772 9.438345 4.832841 5.581612 2.512649 3.754140 9.017356 9.841624 11.761363 11.610069 12.572257 12.340951 11.361059 11.259212 1.787676 0.000000 6.662570 7.215881 7.244975 8.918201 7.581373 8.014280 8.785589 9.849411 4.808569 9.073622 11.748141 11.688296 10.862203 9.775282 8.075871 9.571793 10.727080 4.343012 4.343168 2.172177 8.893195 3.076566 3.075645 9.629543 12.927395 12.812441 1.107246 7.998848 11.073790 9.114303 7.763829 10.335257 10.856709 5.185159 5.183869 3.183342 3.181938 9.174318 10.414533 12.978248 13.001720 13.882661 13.791473 12.903320 12.786520 1.780446 1.780331 0.000000 0.2552502 0.0883717 0.0820520 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= 298 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 110375 LenC2= 17379 LenP2D= 52109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.65D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 298 298 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.87287980775 -1526.79253006419 0.080349743556 -1527.34703167030 -0.554501606106 -1527.47758877499 -0.130557104693 -1527.63011368781 -0.152524912823 -1527.64435552336 -0.014241835545 -1527.64707314194 -0.002717618583 -1527.64777360164 -0.000700459692 -1527.64781605714 -0.000042455500 -1527.64782225053 -0.000006193397 -1527.64761706613 0.000205184399 -1527.64762931821 -0.000012252072 -1527.64762408317 0.000005235033 -1527.64763014261 -0.000006059440 -1527.64763034262 -0.000000200007 -1527.64763034423 -0.000000001611 -1527.64763034447 -0.000000000241 -1527.64763034454 -0.000000000068 -1527.64763034451 0.000000000035 -1527.64763034 19 1.523327840141e+03 -8.611002841837e+03 3.042611450770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. 1.67017266e+00 8.86433218e-01 2.30054306e+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 41 42 43 44 45 46 47 48 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.097178880 0.021085094 0.062126848 -0.000848301 0.047080694 -0.179442429 -0.135021646 -0.105187062 0.069449229 -0.022022013 0.036113026 -0.070669489 0.046107973 -0.017909866 -0.009463216 -0.014675042 0.006728712 -0.002152411 0.005042600 0.000366592 -0.000445539 -0.011200633 0.000282052 -0.001600576 0.003725279 0.053738412 0.036442311 0.016068853 -0.030392415 0.058179423 -0.002234919 -0.002281442 -0.004199816 0.002716859 0.001912714 0.004394905 -0.000514447 0.000335710 -0.003905966 -0.003515295 0.004063383 0.007164766 -0.011771705 0.005410553 -0.005650112 0.012307180 -0.002759939 0.000958664 0.000976404 0.003493809 0.003458285 0.005875395 -0.001246886 -0.018455375 -0.007351411 -0.016684905 0.006026053 0.001788047 0.003793391 0.004584575 0.001007548 -0.006784723 0.012197907 0.000114229 0.000300496 -0.000043675 0.000650466 0.001694735 0.000370378 -0.002998921 -0.006516477 0.009288856 0.005137973 -0.005691925 -0.006336003 0.009701780 -0.001583455 0.001540588 0.001253795 0.011752528 0.007753345 -0.008589673 0.000915793 0.011256550 -0.001049011 -0.001536450 -0.002465068 -0.002908728 0.002077462 0.002573495 0.004032104 -0.000376422 -0.001175869 -0.000110244 0.000786996 -0.001012088 0.002861305 0.001945730 0.003459102 -0.000942859 -0.001390221 0.000072365 -0.000397491 0.000074911 -0.001459932 0.001936774 0.003470454 -0.001383163 -0.001162007 0.000061287 0.004239933 -0.002676680 -0.000691612 0.001200228 0.002252072 -0.003669927 0.003989835 -0.003393838 -0.000202194 -0.001523537 0.005006476 0.001170285 -0.001242961 0.003903245 -0.003574277 0.002045975 0.002405584 -0.004772123 -0.000524286 0.003743449 -0.000092568 -0.003575444 -0.001045496 0.002538970 0.003186402 -0.000674535 -0.001861708 0.003072073 0.002230965 0.001419919 -0.002385864 -0.002920343 0.002592889 0.000080730 0.179442429 0.026799713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.72852731668 -1527.72853317727 -0.000005860594 -1527.72853057233 0.000002604946 -1527.72853339662 -0.000002824297 -1527.72853346990 -0.000000073280 -1527.72853348127 -0.000000011365 -1527.72853348387 -0.000000002599 -1527.72853348394 -0.000000000070 -1527.72853348397 -0.000000000036 -1527.72853348 9 1.520993346117e+03 -8.497439081361e+03 2.987634694897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.311660 -18.767680 -18.765638 -18.760948 -14.032334 -9.994529 -9.973724 -9.961397 -9.943103 -9.937965 -9.937430 -9.929880 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74104 1.22736 0.97805 1.00484 1.13977 0.59180 1.79534 1.79726 1.79755 0.20949 0.20930 0.20790 0.67622 0.70193 0.71820 0.41279 0.46395 0.32509 1.13287 0.85887 0.98164 1.01476 1.21376 1.22159 0.82690 0.49396 0.49130 0.28571 1.13285 0.85889 0.97949 1.01429 0.94348 1.16398 1.15819 0.34736 0.45343 0.46909 1.13250 0.85921 0.96474 0.89895 1.29753 1.02013 1.05569 0.43988 0.37591 0.26048 1.15936 0.83085 0.81630 0.88927 0.94370 1.07178 1.02470 0.35292 0.40483 0.25814 1.17444 0.81385 0.76635 0.35782 0.92639 0.78513 0.83920 -0.15176 0.13114 -0.01275 1.17428 0.81386 0.74398 0.48097 0.87428 0.85946 0.88966 -0.12037 0.11914 0.02052 1.17434 0.81388 0.75252 0.44178 0.89537 0.79961 0.91734 -0.10379 0.19315 -0.20315 1.17446 0.81388 0.75033 0.57533 0.88091 0.80227 0.88575 0.13507 0.01449 0.00712 1.17458 0.81366 0.78467 0.40414 0.93721 0.70739 0.83323 0.01793 0.18207 0.06894 1.17440 0.81389 0.75384 0.42188 0.91552 0.76972 0.89128 -0.09505 0.18548 -0.16070 1.17443 0.81391 0.75743 0.42385 0.90102 0.75821 0.90598 -0.08283 0.17480 -0.15376 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0.91865 0.91846 0.89575 0.21877 0.21905 0.19423 1.17419 0.81430 0.72273 0.73501 0.87653 0.92319 0.93330 0.15486 0.22844 0.24423 1.17419 0.81433 0.72352 0.73316 0.93102 0.88545 0.91845 0.23587 0.16466 0.21809 0.44355 0.14132 0.51248 0.21585 0.51571 0.21146 0.50703 0.20624 0.51526 0.21194 0.51655 0.24792 0.50697 0.20680 0.50743 0.21752 0.51415 0.24089 0.51435 0.24188 0.51545 0.25244 0.51537 0.25120 0.51136 0.24889 0.50770 0.26566 0.50761 0.26625 0.50701 0.26319 0.50708 0.26269 0.51166 0.25735 0.50935 0.26072 0.50930 0.26018 0.50536 0.25006 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 41 42 43 44 45 46 47 48 S O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.002093 -0.521365 -0.521060 -0.305022 -0.751840 0.370197 0.144230 0.318959 -0.039605 0.076172 0.329734 0.326961 -0.560365 -0.390028 -0.384497 -0.348644 -0.425124 -0.240762 -0.232523 0.450312 -0.222520 -0.363346 -0.371258 -0.281087 -0.812890 -0.806758 -0.798747 0.415132 0.271670 0.272833 0.286725 0.272791 0.235524 0.286227 0.275049 0.244960 0.243775 0.232109 0.233428 0.239751 0.226643 0.226134 0.229795 0.230226 0.230981 0.229930 0.230527 0.244573 0.00000 2.30043183e+00 1.06770366e+00 2.41095915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8471 2.7138 6.1280 8.8942 -157.5269 -142.2198 -166.3294 -15.0792 -20.3172 3.3416 -2.1682 13.1389 -10.9707 -15.0792 -20.3172 3.3416 251.9158 84.3716 60.5920 -33.7783 -40.4623 63.7445 26.1075 -25.7249 33.9622 -10.3578 -10516.4069 -5067.1941 -2251.1068 1773.5598 -69.8805 1863.8594 -37.7675 129.3533 -128.8462 -2695.3625 -2156.1000 -1181.8322 77.6185 -47.1138 664.8522 0 -1527.7285335 8.032E-9 2.242E-5 -1.6119998,9.7684273,-8.1564275,-11.2110073,-15.1053345,2.4844156 C01 [X(C22H21N1O3S1)] 2.3004318 1.0677037 2.4109592 @ -0.000114571 0.000009061 -0.000027380 -0.000006843 -0.000007474 0.000023903 0.000054205 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-0.000003233 0.000003016 -0.000000742 -0.000000191 0.000002236 0.000004807 0.000001688 0.000004900 -0.000000408 -0.000001354 -0.000000537 -0.000001882 -0.000001466 -0.000001622 -0.000000500 0.000004163 0.000001503 0.000000982 0.000000935 -0.000001782 -0.000004407 -0.000000234 0.000002096 -0.000001933 -0.000000776 0.000005530 0.000000003 -0.000000971 0.000002305 -0.000003262 -0.000000101 -0.000004297 0.000007078 -0.000007196 0.000000101 0.000002140 -0.000003007 0.000005908 0.000004005 -0.000005311 0.000001150 -0.000002043 -0.000005247 -0.000004047 0.000001250 -0.000002727 -0.000001079 -0.000005823 -0.000007922 0.000000546 -0.000012978 0.000001112 -0.000007232 0.000000152 0.000009078 0.000001197 -0.000013667 358.3052999999997 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000266881 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.3052999999997 0 1 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10556.inp" -scrdir="/scratch/" chk=000266881-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 000266881 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000148 0.000051 0.115616 0.024958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2461.0825572988 320 744 320 100 100 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 48 48 48 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 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620590 0.000000 1.627621 2.843768 0.000000 4.137083 4.239632 5.355762 0.000000 1.826193 2.688863 2.843333 2.547474 0.000000 2.891462 4.036964 3.387894 2.890136 1.391294 0.000000 4.181619 5.090690 4.834365 2.411301 2.440785 1.454951 0.000000 6.067004 6.494335 7.106038 2.387972 4.329453 3.911084 2.603653 0.000000 1.890627 2.852933 2.841216 4.871437 2.933950 3.666704 4.776611 6.427195 0.000000 4.627563 5.115528 5.637178 1.294279 2.854336 2.543498 1.479250 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8.429850 8.777556 7.300535 6.888953 5.069998 6.502673 8.054966 0.000000 2.845453 4.086859 3.103237 5.885046 3.798789 4.116270 5.258841 7.133232 1.403192 5.955831 9.457682 9.630540 8.275976 7.360724 3.946446 6.071954 8.649498 2.474483 0.000000 4.689112 5.414242 5.411686 6.831202 5.439865 5.851936 6.633852 7.824454 2.798576 6.958241 9.854734 9.875996 8.877485 7.848687 6.001687 7.475218 8.915524 2.468079 2.468266 0.000000 4.705830 6.136576 4.409467 5.107579 3.743626 2.455851 2.846262 5.274204 5.189427 4.325452 7.639727 7.691320 6.537259 5.358704 1.403385 2.433039 6.649290 6.264194 4.968262 6.888830 0.000000 4.143833 4.518634 5.226987 5.958653 4.844126 5.517620 6.237178 7.176490 2.408384 6.299767 9.071351 9.244978 8.074609 7.389068 5.981150 7.280015 8.443286 1.411536 2.836456 1.421262 7.025829 0.000000 4.155472 5.218469 4.501447 6.781963 4.987712 5.226534 6.180604 7.791532 2.408248 6.789743 10.022491 10.048632 8.955986 7.825177 5.076110 6.902548 9.005099 2.836019 1.412719 1.419973 5.914369 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2.081674 2.567855 3.819648 3.512065 2.395241 5.882599 6.592817 4.502818 4.835781 3.386212 3.978407 6.127131 3.820424 4.573949 5.884489 4.530616 5.073633 5.656510 4.779746 6.857070 8.090997 7.306197 0.000000 6.667558 6.600182 7.816150 2.550354 5.036968 5.066599 4.031847 2.162974 7.373835 2.663189 2.176555 3.447176 1.095533 3.425592 6.380942 4.719800 3.895713 7.247575 8.353700 9.066402 6.802372 8.155147 9.141017 6.094595 2.747707 4.736880 10.205492 4.190091 0.000000 6.504811 7.342867 7.352310 3.954532 4.938205 4.123911 2.914097 2.186669 6.388317 2.807381 3.942948 3.453503 3.440257 1.094576 4.850286 2.700619 2.173195 6.516791 6.696258 7.207186 4.679628 6.923525 7.090131 3.730067 5.460616 4.717580 8.056346 4.839958 4.334409 0.000000 2.898633 4.422740 2.265556 4.978130 2.720638 2.179555 3.474296 6.039883 3.617554 4.719118 8.481757 8.771420 7.198026 6.444664 1.093633 3.919719 7.841742 4.900564 3.468958 5.774675 2.172340 5.833727 4.711431 3.448006 9.724128 10.243779 7.139735 3.749128 7.212604 5.861866 0.000000 6.316264 7.256009 6.780058 3.995281 4.605092 3.461466 2.173574 2.688179 6.779332 2.739220 4.586516 4.505076 3.805841 2.560738 3.920608 1.093854 3.607498 7.298593 7.047791 8.267840 3.425871 8.023923 7.799021 2.163418 5.943776 5.810554 9.349912 4.664929 4.396274 2.349453 5.011660 0.000000 8.855157 9.510110 9.803720 5.713075 7.258874 6.546745 5.229191 3.437861 8.670804 4.728924 3.444492 2.171763 3.896866 2.169012 7.311213 4.871409 1.096439 8.572359 9.023747 9.153185 7.011539 8.814313 9.248073 5.868242 4.732196 2.736316 9.772133 6.965983 4.991737 2.492173 8.342080 4.100392 0.000000 2.931506 2.690230 4.418273 4.458341 3.557285 4.645934 5.375572 6.215509 2.176739 5.171567 8.017422 8.511015 6.883893 6.831452 5.467491 6.675524 7.952176 1.094873 3.457891 3.468075 6.717301 2.194784 3.930523 7.262800 8.948970 9.852169 4.745924 3.483751 6.706366 6.631390 5.373508 7.399296 8.573303 0.000000 2.958452 4.396303 2.636103 6.209863 3.895594 4.006405 5.262610 7.421113 2.175220 6.180551 9.831753 10.005867 8.611115 7.652133 3.482091 5.925148 8.987485 3.457375 1.094483 3.467922 4.426141 3.930450 2.196087 5.593352 11.107614 11.425222 4.746912 4.824013 8.680716 6.943623 2.800261 6.964213 9.356990 4.347138 0.000000 4.998529 5.113989 6.201536 6.339357 5.593133 6.324470 6.899384 7.490814 3.404339 6.758086 9.160341 9.330406 8.264489 7.690346 6.922089 7.974737 8.621041 2.169165 3.932371 2.181039 7.952749 1.095926 3.439047 8.454252 10.177631 10.493575 2.756397 5.650998 8.343034 7.315058 6.845239 8.628119 8.980630 2.523166 5.026290 0.000000 5.015460 6.185672 5.090056 7.670485 5.813163 5.868680 6.808577 8.513734 3.404066 7.554927 10.779788 10.706545 9.746343 8.422876 5.488889 7.354299 9.579079 3.932000 2.170092 2.179869 6.138647 3.439274 1.095992 7.068350 12.115369 11.977448 2.756572 6.561409 9.996139 7.594025 5.081304 8.253832 9.725813 5.026442 2.524806 4.346279 0.000000 5.313222 6.816059 4.713301 6.180861 4.627982 3.442257 3.942230 6.344430 5.729251 5.421423 8.684737 8.678800 7.611366 6.347471 2.158903 3.426957 7.592933 6.909570 5.277975 7.288397 1.095981 7.597279 6.170188 2.183048 10.031185 10.018314 8.419343 5.494649 7.883266 5.605044 2.488305 4.332741 7.870103 7.461779 4.558845 8.579234 6.219387 0.000000 6.654269 7.956742 6.546886 5.827543 5.341255 3.952443 3.462513 5.076621 7.054113 4.706744 7.076106 6.867471 6.274028 4.797184 3.447477 2.171919 5.799227 7.935366 6.871265 8.451002 2.188200 8.581532 7.620479 1.094296 8.428995 8.059154 9.490075 5.851877 6.771107 4.153835 4.348571 2.497008 5.984879 8.317541 6.447382 9.392908 7.781652 2.520309 0.000000 8.968744 8.735622 10.162767 4.873440 7.394764 7.428358 6.310896 4.053604 9.605720 4.967940 2.174699 3.480344 2.634185 4.866965 8.715745 6.778067 4.627482 9.312691 10.618041 11.085568 9.022293 10.107226 11.307585 8.153253 1.102558 4.075611 12.101366 6.504432 2.376449 5.941695 9.576207 6.203213 5.598995 8.681330 11.006885 10.121651 12.171658 10.086193 8.666914 0.000000 9.855537 9.704901 11.136059 5.788177 8.302003 8.267939 7.068549 4.524430 10.185000 5.725430 2.182568 2.882499 3.283938 4.887455 9.537381 7.435772 4.213614 9.745042 11.126354 11.252600 9.766552 10.320156 11.618343 8.813837 1.106989 2.936784 12.084631 7.452224 3.522723 5.954038 10.444525 6.767771 4.970794 9.173486 11.614321 10.208765 12.444093 10.826679 9.257437 1.785328 0.000000 10.131462 10.111920 11.229811 6.001513 8.437284 8.203566 6.903794 4.511258 10.675430 5.733254 2.182886 2.895783 3.277100 4.887428 9.361431 7.021871 4.227549 10.457016 11.543216 11.996698 9.411437 11.154396 12.166671 8.334485 1.107115 2.962999 12.931254 7.666360 3.522502 5.967223 10.325009 6.217830 4.997934 9.950333 11.878181 11.198765 12.937811 10.424276 8.639376 1.785849 1.775871 0.000000 10.941792 11.218585 11.988186 7.012685 9.215567 8.713447 7.295045 4.891691 11.153011 6.367438 2.890428 2.180424 4.217114 4.506156 9.695713 7.071072 3.285109 10.947575 11.791244 12.025726 9.485565 11.400745 12.203316 8.249148 2.953594 1.107121 12.756747 8.623272 4.997510 5.405268 10.742828 6.112227 3.517202 10.646030 12.130906 11.441067 12.829134 10.416194 8.338425 4.021291 3.060506 2.521744 0.000000 10.671772 10.834113 11.885835 6.814958 9.077763 8.763805 7.443121 4.897768 10.674286 6.349648 2.884631 2.181036 4.210669 4.511856 9.857567 7.479083 3.285301 10.259541 11.376473 11.280499 9.833639 10.579714 11.653128 8.731483 2.940328 1.107056 11.898178 8.417232 4.979162 5.398509 10.848167 6.670368 3.507775 9.910789 11.865383 10.468196 12.329611 10.815506 8.978646 4.000542 2.482800 3.075205 1.774241 0.000000 10.743844 11.166586 11.803298 7.122192 9.100710 8.533773 7.154462 4.876752 10.662917 6.356669 3.481953 2.175766 4.625350 4.048773 9.432052 6.878682 2.640064 10.409405 11.165467 11.157181 9.175955 10.663218 11.393265 7.968977 4.076290 1.102856 11.724951 8.616683 5.603736 4.717633 10.472880 5.980469 2.365433 10.239077 11.559084 10.671854 11.938463 10.064440 8.034756 5.159337 3.999353 4.028899 1.786801 1.786813 0.000000 6.703223 7.568161 7.213323 8.561223 7.291128 7.420395 8.043810 9.117768 4.838973 8.464105 11.067816 10.830860 10.253390 8.828821 7.364194 8.612512 9.737690 4.617681 4.112587 2.180865 7.948463 3.429554 2.719339 8.576065 12.359577 11.912489 1.103731 7.785309 10.618262 8.045440 7.196266 9.321821 9.735738 5.580612 4.837232 3.753441 2.515756 8.182390 9.244807 12.534643 12.474029 13.240345 12.888833 12.103497 11.769049 0.000000 6.696522 7.229854 7.561066 8.100605 7.219144 7.572420 8.075603 8.741274 4.837630 8.182404 10.451389 10.295203 9.703815 8.550498 7.844743 8.837033 9.363549 4.109449 4.617909 2.180301 8.584326 2.717287 3.429049 9.077566 11.619287 11.323678 1.103674 7.485079 10.014062 7.939560 7.773435 9.460772 9.438345 4.832841 5.581612 2.512649 3.754140 9.017356 9.841624 11.761364 11.610069 12.572258 12.340952 11.361059 11.259212 1.787675 0.000000 6.662570 7.215882 7.244975 8.918202 7.581373 8.014280 8.785589 9.849411 4.808570 9.073622 11.748141 11.688296 10.862203 9.775282 8.075871 9.571793 10.727080 4.343012 4.343169 2.172177 8.893195 3.076566 3.075645 9.629543 12.927396 12.812441 1.107247 7.998849 11.073791 9.114303 7.763828 10.335257 10.856710 5.185159 5.183869 3.183343 3.181939 9.174319 10.414533 12.978248 13.001721 13.882661 13.791474 12.903320 12.786521 1.780446 1.780332 0.000000 C22H21NO3S 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 0 0 0 0 0 0 0 0 358.3052999999997 AuxInfo=1/0/N:27,26,25,24,21,16,15,22,23,17,14,18,19,13,20,12,11,8,9,7,6,10,5,4,2,3,1/E:(8,9)(12,13)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:48SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;;s1;s4s7s8;;s11;s8s11;s8;s6;s7;s12s14;s9;s9;;s15;s18s20;s19s20;s16s21;s11;s12;s20;s5;s13;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2552502 0.0883717 0.0820520 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= 21736 NPrTT= 110375 LenC2= 17379 LenP2D= 52109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.65D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 298 298 298 298 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1526.91666825744 -1526.35466168144 0.562006576004 -1527.11509723914 -0.760435557700 -1527.18570014595 -0.070602906805 -1527.50344781145 -0.317747665506 -1527.67192648276 -0.168478671308 -1527.71312344783 -0.041196965070 -1527.72590858527 -0.012785137443 -1527.72803234624 -0.002123760971 -1527.72841941346 -0.000387067216 -1527.72847286831 -0.000053454851 -1527.72847995191 -0.000007083596 -1527.72854276085 -0.000062808946 -1527.72855396512 -0.000011204267 -1527.72854593819 0.000008026932 -1527.72855484685 -0.000008908662 -1527.72855528480 -0.000000437948 -1527.72855529221 -0.000000007412 -1527.72855529332 -0.000000001111 -1527.72855529340 -0.000000000075 -1527.72855529348 -0.000000000083 -1527.72855529 21 1.520993114570e+03 -8.497438651549e+03 2.987634424386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 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= 670000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 8.63D+02 1.64D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.44D+02 1.98D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.33D+00 8.71D-02. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 6.08D-04 1.46D-03. 109 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 9.04D-08 2.16D-05. 13 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.15D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.87D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 701 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.692 27.367 257.393 -13.049 -15.253 272.091 640.131 104.308 480.232 -36.132 -66.442 647.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8909.700S Sat Mar 3 10:43:12 2018 -88.31166 -18.76767 -18.76564 -18.76096 -14.03234 -9.99453 -9.97374 -9.96141 -9.94311 -9.93796 -9.93742 -9.92987 -9.92968 -9.92923 -9.92756 -9.92355 -9.92323 -9.92111 -9.92039 -9.91749 -9.91333 -9.91065 -9.91053 -9.90974 -9.90973 -9.90278 -9.89888 -7.90165 -5.92133 -5.92044 -5.91864 -0.98210 -0.95128 -0.88533 -0.85271 -0.81045 -0.79381 -0.77717 -0.73516 -0.72646 -0.70400 -0.70160 -0.69904 -0.68554 -0.65969 -0.64601 -0.62681 -0.61553 -0.58853 -0.57747 -0.56271 -0.55138 -0.54696 -0.53762 -0.51044 -0.50043 -0.46991 -0.46434 -0.45934 -0.44385 -0.43713 -0.43118 -0.42892 -0.41545 -0.41026 -0.40703 -0.40300 -0.39786 -0.39548 -0.39197 -0.38988 -0.38627 -0.37576 -0.37295 -0.36277 -0.36156 -0.35895 -0.35125 -0.34759 -0.34439 -0.33967 -0.33698 -0.33356 -0.32617 -0.32483 -0.31271 -0.30673 -0.30242 -0.28912 -0.26323 -0.25350 -0.25279 -0.24422 -0.24166 -0.23997 -0.23925 -0.23209 -0.22556 -0.21266 -0.19653 -0.10537 -0.08729 -0.07659 -0.06389 -0.05217 -0.04325 -0.03844 -0.01662 0.00206 0.00464 0.01311 0.07307 0.07540 0.07951 0.08201 0.08861 0.09749 0.09931 0.10922 0.11150 0.11693 0.12172 0.12772 0.12937 0.13116 0.13651 0.13710 0.13934 0.14170 0.14539 0.14992 0.15710 0.16157 0.16303 0.16721 0.17579 0.17949 0.18716 0.19036 0.19597 0.20330 0.20649 0.20868 0.21421 0.21801 0.22053 0.23193 0.23325 0.23905 0.24508 0.25029 0.25814 0.25995 0.26787 0.27001 0.27390 0.27908 0.28577 0.29023 0.29379 0.30452 0.31045 0.31831 0.32162 0.32621 0.32931 0.33598 0.33904 0.34145 0.34708 0.35226 0.35452 0.35650 0.36273 0.36329 0.36849 0.36944 0.37028 0.37498 0.37772 0.38290 0.38685 0.39069 0.39587 0.39743 0.40153 0.40438 0.40571 0.40968 0.41592 0.42227 0.42740 0.43232 0.43799 0.44209 0.44698 0.45955 0.46942 0.47470 0.48108 0.48546 0.49332 0.50209 0.50553 0.51652 0.52074 0.53078 0.54589 0.54827 0.55925 0.56453 0.57788 0.58236 0.59498 0.60083 0.60566 0.61007 0.62072 0.62709 0.63025 0.64007 0.64988 0.65959 0.66085 0.68124 0.68641 0.69744 0.71929 0.72468 0.73043 0.74199 0.75288 0.77139 0.79048 0.79537 0.80718 0.81347 0.83397 0.84683 0.85470 0.87116 0.87703 0.90734 0.91164 0.92178 0.93707 0.94511 0.95219 0.96826 0.97471 0.98424 0.99180 0.99531 0.99821 1.00518 1.00850 1.01663 1.02138 1.03564 1.05012 1.06530 1.06998 1.07302 1.07631 1.09613 1.12370 1.13729 1.14341 1.15709 1.16169 1.16361 1.18679 1.19865 1.20844 1.21639 1.24759 1.25172 1.27798 1.32359 1.34295 1.34857 1.35884 1.41466 1.44472 1.45342 1.47756 1.49810 1.59060 1.69481 5.06268 5.08681 5.15887 7.39537 22.26382 22.27490 22.41729 22.50641 22.51618 22.54625 22.55165 22.57009 22.58548 22.59401 22.61272 22.63371 22.63547 22.64845 22.66809 22.68002 22.68114 22.70428 22.71775 22.75793 22.77513 22.79539 31.52231 41.44551 41.45252 41.54867 191.63874 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 41 42 43 44 45 46 47 48 S O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.002173 -0.521347 -0.521045 -0.304937 -0.751812 0.369858 0.144449 0.319156 -0.039756 0.075830 0.329668 0.327044 -0.560417 -0.390011 -0.384039 -0.348730 -0.425156 -0.240854 -0.232305 0.450282 -0.222476 -0.363397 -0.371238 -0.281071 -0.812919 -0.806823 -0.798752 0.415152 0.271689 0.272796 0.286584 0.272812 0.235520 0.286175 0.275023 0.244999 0.243766 0.232096 0.233404 0.239762 0.226639 0.226144 0.229811 0.230224 0.231001 0.229924 0.230535 0.244567 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 S O O O N C C C C C C C C C C C C C C C C C C C C C C 1.002173 -0.521347 -0.521045 -0.304937 -0.336660 0.369858 0.144449 0.319156 -0.039756 0.075830 0.329668 0.327044 -0.288728 -0.117215 -0.097455 -0.075918 -0.189636 0.045320 0.042718 0.450282 0.009620 -0.118398 -0.127472 -0.047667 -0.120373 -0.115787 -0.093726 0.00000 1.38694639e+00 2.06598810e+00 2.46021227e+00 3.88692228e+02 2.73670305e+01 2.57393100e+02 -1.30492786e+01 -1.52528344e+01 2.72091350e+02 -26.6533 -3.8994 -2.7539 -0.6850 -0.0013 -0.0007 -0.0003 5.9085 13.8618 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 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|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 -26.4713 5.1928 13.7006 26.8568 41.0258 42.2247 63.2326 82.7872 105.7255 108.9624 120.0272 130.5018 147.5796 158.8323 171.8446 182.2260 193.1102 207.5018 226.1654 230.6550 251.6856 280.2342 294.3266 301.1482 316.3447 324.7098 380.4820 394.8895 396.5028 404.6166 413.8616 434.6967 441.3114 443.9924 501.6414 514.6191 523.2428 526.2935 578.7443 580.2646 588.6582 614.7235 621.4455 653.3945 686.3879 687.3806 706.5537 731.6347 737.3310 761.2251 773.4662 777.8391 802.2212 812.0727 823.8029 831.2237 844.5188 845.9525 865.9763 884.5351 918.3311 950.1000 957.9179 958.9233 961.7904 977.6652 978.8808 991.5784 993.0228 993.7651 994.9187 1007.1170 1031.3973 1044.2864 1049.1789 1050.5860 1053.4038 1100.4785 1119.9427 1129.8043 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1.4444 10.6952 1.4245 1.4428 2.1102 1.3445 1.3708 1.4120 5.5227 1.5160 1.4075 1.7832 1.4700 2.2023 1.6054 2.4344 1.6639 2.1109 1.2873 2.0717 1.6802 1.1752 1.1448 2.0017 1.3324 2.9612 2.5835 2.0118 1.5646 1.2654 1.9584 3.0554 6.0067 7.1016 7.1261 2.9078 1.2363 1.2185 1.6980 1.9693 2.6060 1.0483 1.1903 1.5309 1.4577 2.0929 1.0762 1.1148 1.1789 2.4876 4.0235 5.6627 6.2449 6.1615 6.7324 6.0885 6.2620 1.0376 1.0385 1.0390 1.0967 1.0966 1.0836 1.0947 1.0985 1.0979 1.1001 1.0885 1.0865 1.0892 1.0892 1.0916 1.0899 1.0952 1.0958 1.0948 1.0959 1.0999 0.0004 0.0001 0.0005 0.0016 0.0049 0.0052 0.0108 0.0184 0.0074 0.0342 0.0410 0.0643 0.0385 0.0217 0.1091 0.0876 0.0821 0.1087 0.2336 0.2048 0.1985 0.2550 0.1393 0.2433 0.2657 0.3079 0.3182 0.7207 0.5280 0.2750 0.4624 0.7167 0.3295 0.4891 0.4655 0.6662 0.6462 0.6365 1.1471 1.3648 1.0758 1.2385 1.5789 1.2939 1.4682 1.2678 0.9597 0.9848 1.3890 0.6398 0.8474 0.8756 1.3375 1.6580 0.7091 0.5541 0.6103 0.5849 1.6761 0.6494 0.7177 5.6883 0.7701 0.7817 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