Gaussian 09 GINC-KIMIK2021 CBGUSER 000243593 EM64L-G09RevD.01 20-Jan-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 264.1940999999998 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,14,15,6,9,10,11,5,7,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s5;s2s3s4;s3;s6;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s4;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30618.inp" -scrdir="/scratch/" chk=000243593.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 000243593 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 8 7 8 9 5 8 25 6 7 22 10 23 24 11 26 27 12 13 14 15 16 28 17 29 19 30 20 31 18 32 18 33 34 21 35 21 36 37 1.2039 1.2058 1.4196 1.444 1.4823 1.4951 1.428 1.0201 1.534 1.5516 1.1236 1.5051 1.1107 1.1155 1.5104 1.1166 1.1173 1.4026 1.4029 1.4014 1.4026 1.3981 1.0877 1.3969 1.0908 1.3981 1.0901 1.3969 1.0933 1.398 1.0892 1.3989 1.0911 1.0882 1.3985 1.0888 1.3993 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 8 4 4 4 6 6 7 5 5 5 10 10 23 1 1 3 2 2 3 3 3 3 11 11 26 6 6 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 8 25 25 6 7 22 7 22 22 10 23 24 23 24 24 3 5 5 3 4 4 11 26 27 26 27 27 12 13 13 14 15 15 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 112.0226 124.5108 122.7823 110.2639 117.165 117.9811 114.7063 103.7468 107.88 111.4458 109.9708 108.7777 113.2961 109.2312 108.8548 110.6121 109.8161 104.6597 125.6449 128.179 106.1556 126.0239 127.0342 106.764 110.6486 108.155 108.3805 111.4745 110.8421 107.2034 119.9782 120.2798 119.7409 120.2094 119.765 120.0249 119.9809 120.4083 119.6092 120.0069 120.4478 119.5448 119.8446 120.1578 119.9972 119.8745 119.8197 120.3019 120.2252 119.8039 119.9707 120.2296 119.6229 120.1452 119.8133 120.1122 120.0744 120.153 119.8187 120.0282 120.1302 119.82 120.0498 119.9643 120.0283 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 8 8 8 25 25 25 5 5 25 25 4 4 4 7 7 7 22 22 22 4 4 6 6 22 22 5 5 23 23 24 24 3 3 26 26 27 27 6 6 13 13 6 6 12 12 9 9 15 15 9 9 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 35 35 15 15 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 1 5 1 5 2 4 2 4 11 26 27 11 26 27 6 7 22 6 7 22 2 3 2 3 10 23 24 10 23 24 10 23 24 1 3 1 3 1 3 12 13 12 13 12 13 14 15 14 15 14 15 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 37 20 37 19 37 19 37 178.6316 -2.9067 7.9137 -173.6246 -176.109 8.4741 -5.2049 179.3782 87.6265 -34.7368 -150.6463 -82.1289 155.5078 39.5984 -112.9988 8.7963 124.0819 25.7302 147.5253 -97.1892 173.9436 -10.6999 35.5911 -149.0524 44.641 -79.1489 167.1251 -72.8599 163.3502 49.6243 166.4286 42.6387 -71.0873 174.9248 -3.4849 -61.1301 120.4602 60.278 -118.1317 -105.6283 73.9956 17.4029 -162.9733 132.4229 -47.9532 -98.5912 81.1151 21.8109 -158.4827 141.1416 -39.1521 179.4036 -1.0726 -0.2223 179.3015 -179.0171 0.745 0.6076 -179.6303 -179.3 0.9054 0.9944 -178.8001 179.3094 -1.4055 -0.9838 178.3014 -0.2471 179.9014 -179.7747 0.3738 -0.5258 178.9133 179.71 -0.8509 -0.3143 179.566 179.4806 -0.6391 0.2922 -179.703 -178.9894 1.0153 0.3312 -179.5808 -179.8176 0.2704 0.056 179.968 -179.3801 0.5319 -0.3765 179.4966 179.7434 -0.3834 0.3874 -179.4857 -179.6173 0.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11617 LenP2D= 38166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00397 0.00533 0.00616 0.00635 0.00733 0.01074 0.01312 0.01496 0.01598 0.01993 0.02067 0.02082 0.02088 0.02100 0.02103 0.02104 0.02107 0.02109 0.02110 0.02111 0.02114 0.02115 0.02117 0.02121 0.02147 0.02861 0.03967 0.04341 0.04621 0.05018 0.05377 0.05941 0.06512 0.07123 0.09512 0.10116 0.13040 0.13285 0.14951 0.15802 0.15981 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16036 0.20622 0.21938 0.21995 0.22001 0.22007 0.22250 0.23274 0.23449 0.23812 0.24474 0.24823 0.24937 0.25032 0.25534 0.27145 0.28544 0.29979 0.31146 0.31391 0.31825 0.31881 0.31978 0.32105 0.32538 0.33090 0.34443 0.34566 0.34718 0.34799 0.34917 0.34941 0.34975 0.35012 0.35049 0.35124 0.35442 0.36669 0.38619 0.40111 0.41639 0.41653 0.41712 0.41779 0.44481 0.45344 0.45413 0.45582 0.45794 0.45861 0.45918 0.46079 0.52223 0.74388 1.02393 RFO step: Lambda=-2.63830067D-07. 1 2 3 0.00274155 0.00000132 0.00000000 0.00000276 0.00000270 0.00000270 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 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 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 2.37776 2.37136 2.63326 2.71952 2.79199 2.77821 2.62042 1.92303 2.95108 2.92592 2.09554 2.87664 2.09090 2.09181 2.88415 2.08607 2.08609 2.67997 2.68284 2.67801 2.67972 2.67179 2.07482 2.66853 2.07176 2.67176 2.07222 2.66938 2.07240 2.67127 2.07107 2.67263 2.07038 2.07069 2.67345 2.07109 2.67410 2.07074 2.07141 1.95838 2.18282 2.14085 1.98026 2.17940 2.11413 2.01686 1.77636 1.93889 1.96759 1.88237 1.87689 1.99716 1.88503 1.84629 1.92082 1.93891 1.86984 2.21190 2.20772 1.86356 2.18543 2.25225 1.84542 1.97144 1.86386 1.85371 1.93231 1.93164 1.90762 2.10228 2.11105 2.06976 2.10248 2.09745 2.08323 2.10986 2.08643 2.08683 2.10629 2.09103 2.08586 2.10060 2.08397 2.09858 2.09972 2.08189 2.10152 2.09456 2.09267 2.09595 2.09859 2.08631 2.09826 2.08724 2.09777 2.09817 2.09547 2.09215 2.09555 2.09687 2.09132 2.09500 2.09048 2.09626 2.09643 3.13209 -0.01468 0.04067 -3.10609 -3.12161 0.03306 -0.02880 3.12587 1.48667 -0.64157 -2.67603 -1.59974 2.55521 0.52075 -2.10793 0.03011 2.02373 0.88752 3.02556 -1.26400 3.11598 -0.03937 0.11442 -3.04093 0.83553 -1.31005 2.97573 -1.19723 2.94038 0.94298 3.01656 0.87098 -1.12643 3.12807 -0.00837 -0.98365 2.16310 1.08894 -2.04749 -1.82830 1.29834 0.29781 -2.85874 2.36578 -0.79077 -1.67226 1.46123 0.41702 -2.73268 2.53508 -0.61463 3.12133 -0.03247 -0.00566 3.12373 -3.11419 0.03100 0.01272 -3.12528 3.13575 0.00424 0.00220 -3.12931 -3.13529 -0.00489 -0.00172 3.12868 -0.00426 3.13792 -3.13365 0.00854 -0.00989 3.12396 3.12811 -0.02122 0.00023 3.13501 3.13166 -0.01675 -0.00120 -3.13869 -3.13148 0.01422 0.00724 -3.13550 -3.13495 0.00549 -0.00023 -3.14067 -3.13403 0.00872 -0.00316 3.13231 -3.13792 -0.00245 0.00365 -3.13183 3.14113 0.00565 -0.00011 -0.00011 0.00005 -0.00001 0.00004 0.00004 0.00006 -0.00003 -0.00004 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00028 0.00009 0.00014 0.00011 -0.00001 0.00001 -0.00001 -0.00008 0.00009 -0.00001 -0.00003 0.00004 0.00001 -0.00009 0.00002 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00002 0.00000 0.00010 -0.00018 0.00004 0.00001 0.00003 -0.00004 0.00018 0.00007 -0.00012 0.00004 -0.00002 0.00014 -0.00013 0.00001 0.00005 -0.00005 0.00005 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 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0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00147 -0.00044 -0.00216 -0.00112 -0.00052 0.00000 0.00014 0.00066 0.00132 0.00148 0.00164 0.00057 0.00074 0.00089 -0.00092 -0.00072 -0.00111 -0.00102 -0.00082 -0.00122 0.00102 0.00048 0.00113 0.00059 0.00093 0.00084 0.00071 0.00078 0.00069 0.00056 0.00102 0.00093 0.00080 0.00170 0.00067 0.00199 0.00096 0.00195 0.00092 -0.00033 -0.00051 -0.00015 -0.00033 -0.00022 -0.00040 -0.00013 0.00012 -0.00037 -0.00012 -0.00056 -0.00031 0.00006 -0.00002 0.00024 0.00015 -0.00009 -0.00030 -0.00027 -0.00048 0.00035 0.00015 0.00010 -0.00010 -0.00034 -0.00032 -0.00010 -0.00007 -0.00004 -0.00006 0.00004 0.00003 0.00010 0.00008 0.00031 0.00029 -0.00002 -0.00016 0.00018 0.00004 0.00002 0.00006 -0.00001 0.00004 -0.00013 -0.00005 -0.00011 -0.00003 0.00010 0.00002 0.00012 0.00004 -0.00006 -0.00008 0.00008 0.00006 0.00006 0.00008 0.00002 0.00003 -0.00015 -0.00014 0.00014 -0.00004 0.00004 0.00014 0.00019 -0.00005 -0.00018 -0.00002 0.00014 -0.00007 0.00003 0.00000 0.00000 0.00003 0.00010 -0.00010 -0.00012 -0.00006 -0.00009 -0.00011 -0.00006 -0.00009 -0.00003 -0.00010 -0.00003 -0.00010 -0.00003 -0.00010 -0.00004 -0.00009 -0.00005 -0.00005 -0.00010 -0.00004 -0.00009 -0.00005 -0.00005 -0.00005 0.00001 0.00007 -0.00003 -0.00009 0.00017 0.00005 -0.00003 -0.00010 0.00013 0.00003 -0.00010 0.00006 0.00002 0.00007 -0.00003 -0.00005 -0.00008 -0.00006 -0.00001 0.00008 0.00006 -0.00011 0.00003 0.00014 -0.00021 0.00025 -0.00008 0.00005 -0.00016 -0.00005 0.00000 0.00005 -0.00008 0.00008 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00219 -0.00088 -0.00277 -0.00145 -0.00070 0.00045 -0.00014 0.00101 0.00046 0.00061 0.00078 -0.00017 -0.00002 0.00015 -0.00086 -0.00069 -0.00086 -0.00043 -0.00026 -0.00043 0.00141 0.00021 0.00103 -0.00018 -0.00010 -0.00012 -0.00007 -0.00019 -0.00022 -0.00017 -0.00016 -0.00019 -0.00014 0.00222 0.00091 0.00234 0.00103 0.00238 0.00107 -0.00008 -0.00008 -0.00003 -0.00003 -0.00018 -0.00018 -0.00015 0.00024 -0.00037 0.00002 -0.00059 -0.00021 0.00015 0.00006 0.00016 0.00006 -0.00018 -0.00029 -0.00019 -0.00029 0.00050 0.00014 0.00012 -0.00024 -0.00047 -0.00035 -0.00009 0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00010 -0.00002 0.00021 0.00008 -0.00008 -0.00019 0.00029 0.00017 0.00002 0.00006 -0.00010 -0.00006 -0.00005 0.00003 -0.00004 0.00004 0.00002 -0.00007 0.00014 0.00006 0.00001 -0.00002 0.00012 0.00009 0.00002 0.00005 -0.00002 0.00001 2.37761 2.37121 2.63340 2.71948 2.79203 2.77836 2.62061 1.92298 2.95090 2.92590 2.09568 2.87657 2.09093 2.09182 2.88414 2.08610 2.08618 2.67987 2.68272 2.67795 2.67963 2.67168 2.07476 2.66843 2.07174 2.67167 2.07219 2.66928 2.07238 2.67117 2.07103 2.67253 2.07033 2.07064 2.67336 2.07105 2.67401 2.07070 2.07136 1.95834 2.18282 2.14092 1.98023 2.17931 2.11430 2.01691 1.77633 1.93880 1.96773 1.88239 1.87679 1.99723 1.88505 1.84636 1.92079 1.93886 1.86976 2.21183 2.20771 1.86363 2.18549 2.25214 1.84545 1.97158 1.86365 1.85395 1.93223 1.93169 1.90746 2.10223 2.11105 2.06981 2.10240 2.09753 2.08323 2.10983 2.08645 2.08683 2.10625 2.09104 2.08589 2.10060 2.08399 2.09856 2.09970 2.08190 2.10154 2.09456 2.09267 2.09595 2.09860 2.08631 2.09825 2.08724 2.09777 2.09818 2.09547 2.09214 2.09556 2.09689 2.09129 2.09499 2.09048 2.09627 2.09642 3.12990 -0.01555 0.03790 -3.10754 -3.12231 0.03351 -0.02895 3.12687 1.48713 -0.64096 -2.67525 -1.59991 2.55519 0.52090 -2.10880 0.02942 2.02287 0.88709 3.02530 -1.26443 3.11739 -0.03916 0.11544 -3.04112 0.83543 -1.31017 2.97566 -1.19742 2.94016 0.94281 3.01639 0.87079 -1.12656 3.13029 -0.00746 -0.98131 2.16412 1.09133 -2.04642 -1.82838 1.29825 0.29778 -2.85877 2.36560 -0.79096 -1.67240 1.46146 0.41665 -2.73267 2.53448 -0.61483 3.12148 -0.03241 -0.00550 3.12379 -3.11437 0.03071 0.01253 -3.12557 3.13625 0.00438 0.00232 -3.12955 -3.13576 -0.00524 -0.00181 3.12871 -0.00430 3.13788 -3.13360 0.00859 -0.00979 3.12393 3.12832 -0.02114 0.00016 3.13481 3.13195 -0.01658 -0.00118 -3.13863 -3.13158 0.01415 0.00719 -3.13547 -3.13499 0.00553 -0.00021 -3.14074 -3.13388 0.00878 -0.00316 3.13229 -3.13780 -0.00235 0.00367 -3.13178 3.14111 0.00567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.009353 0.002741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.676779e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 8 7 8 9 5 8 25 6 7 22 10 23 24 11 26 27 12 13 14 15 16 28 17 29 19 30 20 31 18 32 18 33 34 21 35 21 36 37 1.2583 1.2549 1.3935 1.4391 1.4775 1.4702 1.3867 1.0176 1.5616 1.5483 1.1089 1.5223 1.1065 1.1069 1.5262 1.1039 1.1039 1.4182 1.4197 1.4171 1.418 1.4139 1.0979 1.4121 1.0963 1.4138 1.0966 1.4126 1.0967 1.4136 1.096 1.4143 1.0956 1.0958 1.4147 1.096 1.4151 1.0958 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 7 7 8 5 5 8 4 4 4 6 6 7 5 5 5 10 10 23 1 1 3 2 2 3 3 3 3 11 11 26 6 6 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 9 8 25 25 6 7 22 7 22 22 10 23 24 23 24 24 3 5 5 3 4 4 11 26 27 26 27 27 12 13 13 14 15 15 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 112.207 125.0662 122.6618 113.4603 124.8704 121.1307 115.5576 101.7781 111.0904 112.7348 107.8518 107.5379 114.4291 108.0042 105.7845 110.0546 111.0914 107.134 126.7324 126.493 106.7739 125.2159 129.0442 105.735 112.9549 106.7911 106.2095 110.7131 110.6749 109.2989 120.4516 120.9545 118.5885 120.463 120.1751 119.3603 120.886 119.5436 119.5668 120.6815 119.8073 119.5109 120.3553 119.4026 120.2396 120.3051 119.2833 120.4085 120.0094 119.9013 120.0893 120.2401 119.5368 120.2216 119.5902 120.1934 120.2164 120.0617 119.8712 120.0659 120.1415 119.8236 120.0345 119.7758 120.1069 120.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 8 8 8 25 25 25 5 5 25 25 4 4 4 7 7 7 22 22 22 4 4 6 6 22 22 5 5 23 23 24 24 3 3 26 26 27 27 6 6 13 13 6 6 12 12 9 9 15 15 9 9 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 35 35 15 15 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 1 5 1 5 2 4 2 4 11 26 27 11 26 27 6 7 22 6 7 22 2 3 2 3 10 23 24 10 23 24 10 23 24 1 3 1 3 1 3 12 13 12 13 12 13 14 15 14 15 14 15 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 37 20 37 19 37 19 179.4555 -0.8409 2.3304 -177.966 -178.8553 1.8939 -1.6504 179.0989 85.1797 -36.7592 -153.325 -91.6584 146.4027 29.8369 -120.7756 1.725 115.9509 50.8514 173.352 -72.422 178.5325 -2.2556 6.5555 -174.2326 47.8723 -75.0603 170.4968 -68.5961 168.4714 54.0285 172.836 49.9034 -64.5394 179.2251 -0.4794 -56.3592 123.9363 62.3919 -117.3126 -104.7539 74.3892 17.0631 -163.7938 135.549 -45.3079 -95.8133 83.7221 23.8935 -156.5711 145.2491 -35.2155 178.8389 -1.8603 -0.3242 178.9766 -178.4301 1.7762 0.7286 -179.0651 179.6654 0.2431 0.1262 -179.2961 -179.6391 -0.2802 -0.0986 179.2603 -0.2444 179.7897 -179.545 0.4891 -0.5668 178.9896 179.2275 -1.2161 0.0134 179.6226 179.4309 -0.96 -0.0688 -179.8338 -179.4204 0.8146 0.4148 -179.6511 -179.6194 0.3148 -0.0131 -179.9473 -179.5664 0.4994 -0.1812 179.4683 -179.7896 -0.1401 0.2089 -179.4405 179.9734 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.794128 5.541460 6.263785 4.568263 4.162711 4.890126 6.346382 6.984828 7.025992 2.476685 1.780791 0.000000 4.536751 2.707269 3.222185 1.017624 2.215318 2.937016 3.334061 2.101777 4.583582 3.300258 5.320078 3.427513 4.279685 6.280993 5.486922 4.461348 5.139466 5.220782 7.233579 6.554280 7.357045 2.693170 2.958773 3.953957 0.000000 2.725095 3.912903 2.084175 4.292181 4.128009 5.227979 2.688941 3.367216 1.103899 5.477592 2.177096 6.611192 4.998591 2.682495 3.435952 7.232293 5.785307 6.868639 4.080486 4.609753 4.868681 4.572007 6.183261 5.291135 5.266721 0.000000 3.972059 2.594456 2.076553 3.928789 4.392480 5.598010 3.357601 2.632237 1.103910 5.636769 2.176621 6.468371 5.310958 3.401801 2.722323 6.948095 5.875151 6.677755 4.584522 4.104203 4.866026 4.964470 6.439506 5.997254 4.721048 1.800749 0.000000 5.696633 5.244008 5.252641 3.625487 3.724416 2.754540 4.880900 4.605395 6.527125 2.179972 6.622126 1.097950 3.436771 7.145620 6.624302 2.176335 3.916986 3.440594 7.635490 7.148653 7.639924 4.378425 2.399710 3.649724 3.227724 7.220215 7.010061 0.000000 2.772065 5.042921 3.395551 4.011701 3.278789 2.770595 2.793211 4.088821 4.002371 2.182858 3.616771 3.436791 1.096331 3.382988 4.255755 3.919745 2.172843 3.440016 3.855459 4.639212 4.464588 4.182200 3.811296 2.658639 4.704305 4.333915 4.984740 4.347424 0.000000 3.051009 5.475860 3.507280 5.541084 5.037580 5.493242 3.576846 4.830632 2.752936 5.345386 2.176374 6.565183 4.328200 1.096570 3.439165 6.916373 4.835091 6.161472 2.182426 3.922228 3.445423 5.692002 6.591659 5.278823 6.500414 2.454914 3.715561 7.427950 3.429006 0.000000 5.265577 2.825581 3.316838 4.542612 5.263351 5.973431 4.537603 3.306233 2.745701 5.354804 2.175973 5.802139 4.805930 3.438286 1.096669 5.760470 4.744151 5.250196 3.923561 2.183176 3.446695 6.178534 6.804350 6.554903 5.065358 3.766574 2.532034 6.513418 4.855076 4.340231 0.000000 7.134082 6.071800 6.412703 5.305508 5.635306 4.730078 6.369814 5.787101 7.341768 3.452950 6.946249 2.178306 3.919444 7.404586 6.513695 1.095964 3.439072 2.180079 7.461265 6.576965 7.065170 6.521806 4.737699 5.495050 4.981053 8.200123 7.772711 2.501986 5.015671 7.966438 6.439392 0.000000 5.096225 5.873184 4.982309 5.557305 5.335884 4.731450 4.936523 5.361156 5.200466 3.448361 4.154087 3.914619 2.172520 3.878597 4.053355 3.439504 1.095599 2.181841 3.480189 3.673330 3.369209 6.377486 5.581057 4.888460 6.025763 5.797765 5.982617 5.012541 2.492358 4.459147 4.726895 4.348734 0.000000 6.912073 6.357890 6.310791 6.092544 6.259255 5.466621 6.399864 6.110350 6.796396 3.944606 5.914642 3.442884 3.444013 6.070382 5.357072 2.181029 2.181921 1.095764 5.707065 4.940868 5.134989 7.310125 5.938448 5.967287 6.152686 7.620575 7.335156 4.346139 4.344145 6.773161 5.605518 2.514124 2.517233 0.000000 5.207616 6.981777 5.478909 7.249930 6.860079 6.900958 5.625465 6.537261 4.732111 6.249070 3.447187 7.225653 4.896804 2.177976 3.922915 7.107916 4.713319 5.957978 1.095974 3.442196 2.180875 7.695829 7.986645 6.708683 8.078324 4.775236 5.529105 8.261183 4.234298 2.511992 5.019524 8.073174 3.844018 6.199596 0.000000 6.749657 5.165972 5.357621 6.515276 7.026015 7.287283 6.280119 5.503722 4.727532 6.254084 3.446127 6.535236 5.321405 3.921492 2.176175 5.982703 4.615917 5.003494 3.441760 1.095790 2.180694 8.061462 8.160878 7.752537 6.971359 5.565972 4.812780 7.444666 5.453261 5.018011 2.512675 6.563632 4.148353 4.889582 4.349126 0.000000 6.730703 6.865351 6.186055 7.647311 7.688205 7.689850 6.709890 6.801229 5.461021 6.659640 3.934803 7.213466 5.366030 3.443983 3.443832 6.671252 4.603038 5.388135 2.181453 2.181864 1.096141 8.693992 8.683910 7.821494 8.275031 5.944179 5.940891 8.270199 5.191339 4.352026 4.353233 7.415010 3.666424 5.238146 2.513650 2.513543 0.000000 0.3904466 0.3019912 0.2296631 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= 238 238 239 239 239 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11526 LenP2D= 37543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.86D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.798650685206 -915.647851582895 0.150799102311 -916.066925708325 -0.419074125430 -916.129039510580 -0.062113802255 -916.188876746098 -0.059837235518 -916.195253073839 -0.006376327741 -916.195636430072 -0.000383356233 -916.195707615953 -0.000071185881 -916.195711004766 -0.000003388813 -916.195702222619 0.000008782147 -916.195702265836 -0.000000043216 -916.195702728925 -0.000000463089 -916.195702940025 -0.000000211100 -916.195702967947 -0.000000027922 -916.195702970093 -0.000000002145 -916.195702970195 -0.000000000102 -916.195702970249 -0.000000000055 -916.195702970263 -0.000000000014 -916.195702970 18 9.124362438894e+02 -5.483579539955e+03 1.980268026226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64147955e-01 -8.61793986e-01 -1.59799121e-02 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 8 8 7 7 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 -0.010424177 0.003913911 -0.076236898 -0.035241440 0.010345113 0.059749080 0.009980587 -0.004002182 0.000525384 -0.017471235 -0.002044416 -0.019010766 0.008882334 0.018304258 0.004766234 0.013074950 -0.008823176 -0.012411920 0.006434272 0.004043346 0.082569855 0.044369283 -0.007443386 -0.056604000 0.004858912 0.012221745 0.000584775 0.008301854 0.003096694 -0.004775552 0.003391310 0.009593449 -0.001125363 0.002069664 -0.000523734 0.002491435 -0.003420824 0.003040126 -0.004573528 0.001433118 0.002277596 -0.006754424 0.001248223 0.002799817 0.009488172 0.002694017 -0.006958882 0.009444334 -0.011547705 -0.000582587 -0.004377551 -0.006484334 -0.005774034 0.003939286 -0.003374559 -0.004590541 -0.009749917 -0.003474199 -0.003446148 0.008878295 -0.007946270 -0.007240654 0.000309054 -0.009132915 -0.005695544 -0.002049858 -0.002533548 0.001062129 0.002024946 -0.000467696 0.004745359 0.004267645 0.000257095 0.002269281 0.006344730 0.002767717 -0.005775319 0.005625089 0.004411925 -0.006425136 -0.003708736 0.006666668 0.000233178 0.001065332 -0.000267778 0.000929347 -0.003070241 0.001724700 0.002512022 -0.003075857 0.000537323 0.001414436 0.000959127 0.001102421 -0.002885751 0.003608296 -0.001703389 -0.000240474 -0.000908731 -0.003366224 -0.003088988 0.002192947 -0.001856854 -0.001807329 -0.004225238 -0.001670745 -0.001701257 0.003956261 -0.003822481 -0.003752267 -0.000131696 0.082569855 0.015443484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.212744452138 -916.212850735190 -0.000106283052 -916.212849600227 0.000001134963 -916.212967135470 -0.000117535243 -916.212966820312 0.000000315159 -916.212967733764 -0.000000913453 -916.212967931549 -0.000000197785 -916.212967953292 -0.000000021743 -916.212967956159 -0.000000002868 -916.212967956368 -0.000000000208 -916.212967956411 -0.000000000043 -916.212967956415 -0.000000000004 -916.212967956 12 9.116511521337e+02 -5.410167071318e+03 1.944145205091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761023 -18.752596 -14.058341 -14.041788 -10.042483 -10.022231 -9.974736 -9.947892 -9.923132 -9.920130 -9.917690 -9.909276 -9.908776 -9.908621 -9.908104 -9.907066 -9.906813 -9.906133 -9.905385 -9.904093 -9.903480 -0.992012 -0.963608 -0.903508 -0.847816 -0.780957 -0.777588 -0.727632 -0.709619 -0.676491 -0.674668 -0.674438 -0.648011 -0.611615 -0.582653 -0.555230 -0.547285 -0.545356 -0.528759 -0.520448 -0.480151 -0.468427 -0.462624 -0.452906 -0.443131 -0.419411 -0.415320 -0.409759 -0.408217 -0.396973 -0.388297 -0.380661 -0.375507 -0.373942 -0.369741 -0.364292 -0.358176 -0.350949 -0.346893 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85915 0.97455 0.85954 1.25120 1.08143 1.04341 0.41914 0.39198 0.21902 1.13252 0.85918 0.97422 0.85167 1.20510 1.08578 1.09123 0.39152 0.38693 0.27231 1.15923 0.83095 0.82937 0.69924 0.99867 1.11149 0.97238 0.15488 0.38178 0.03963 1.15909 0.83121 0.81600 0.73119 1.01092 1.15671 0.96306 0.20708 0.41405 0.11824 1.17436 0.81405 0.73386 0.60020 0.92818 0.90770 0.76153 0.14298 0.10483 -0.00255 1.17426 0.81414 0.72172 0.70929 0.90632 0.83301 0.93755 0.18034 0.06821 0.24618 1.17452 0.81404 0.78979 0.26051 0.85973 0.76500 0.86339 0.08945 0.14501 0.06054 1.17448 0.81442 0.79434 0.10381 0.84233 0.79651 0.85881 0.12801 0.14756 0.09715 1.17426 0.81418 0.72898 0.73865 0.76779 0.90088 0.99108 0.04651 0.14707 0.26726 1.17440 0.81401 0.75456 0.39086 0.89187 0.83185 0.85701 -0.18886 0.04753 -0.08149 1.17440 0.81402 0.75701 0.37843 0.83204 0.82775 0.92211 0.02320 0.02280 -0.24773 1.17440 0.81405 0.75187 0.55557 0.91512 0.83737 0.85645 0.21593 0.17133 0.15304 1.17439 0.81399 0.75317 0.56325 0.89590 0.84034 0.87783 0.04155 0.18346 0.22990 1.17440 0.81404 0.75348 0.56339 0.84311 0.83335 0.93247 0.14563 0.16789 0.16505 1.17440 0.81404 0.75402 0.56609 0.83858 0.83377 0.93666 0.12819 0.15324 0.16718 1.17442 0.81415 0.75611 0.51855 0.89891 0.83562 0.86812 -0.00589 0.17605 0.18551 1.17442 0.81411 0.75735 0.52460 0.92496 0.82337 0.85388 0.14958 0.10463 0.07868 1.17442 0.81416 0.75525 0.53833 0.90617 0.83948 0.85681 0.07374 0.18419 0.10677 1.17442 0.81415 0.75514 0.52398 0.83905 0.83292 0.93176 0.12324 0.14664 0.09545 1.17442 0.81414 0.75583 0.52514 0.84035 0.83134 0.93139 0.12985 0.14003 0.08487 1.17443 0.81417 0.75545 0.53586 0.84908 0.84086 0.91047 0.19428 0.20216 -0.03399 0.50989 0.22133 0.51363 0.26503 0.50675 0.23910 0.48764 0.18288 0.50938 0.24538 0.50759 0.24282 0.51705 0.25793 0.51420 0.23057 0.51390 0.23325 0.51243 0.22380 0.51618 0.25864 0.51476 0.25190 0.51590 0.25502 0.51590 0.25556 0.51587 0.25799 0.51594 0.25501 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 O O N N 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 -0.231941 -0.250461 -0.177635 -0.407550 -0.165137 -0.591012 0.178006 0.242572 -0.576650 0.508265 0.495973 -0.445136 -0.373774 -0.392834 -0.366173 -0.221544 -0.205571 -0.249303 -0.236752 -0.227353 -0.242774 0.268783 0.221338 0.254157 0.329481 0.245242 0.249596 0.225012 0.255236 0.252846 0.263770 0.225180 0.233334 0.229081 0.228535 0.226143 0.229050 0.00000 6.45400827e-01 -6.36115805e-01 1.21715946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6404 -1.6168 0.3094 2.3240 -102.9545 -122.4439 -130.1420 4.7579 5.1618 -6.4601 15.5590 -3.9305 -11.6285 4.7579 5.1618 -6.4601 55.5302 8.8349 3.0707 -14.3169 -20.8398 16.2108 -15.0374 -34.7949 7.7108 -6.0235 -3277.1537 -2570.3258 -1224.1279 291.4309 -97.6324 181.3068 22.2504 -79.6096 110.2419 -1007.3622 -694.1843 -640.1295 47.6417 -29.8339 19.1893 0 -916.212968 3.948E-9 3.886E-5 11.5677188,-2.9222133,-8.6455055,3.5373533,3.837644,-4.8029476 C01 [X(C17H16N2O2)] 0.6454008 -0.6361158 0.1217159 @ -0.000013747 -0.000058137 0.000113339 0.000075438 0.000012932 -0.000088677 -0.000045251 -0.000019699 0.000022248 0.000063427 -0.000000023 0.000110300 -0.000026632 -0.000100854 -0.000062462 -0.000032054 0.000050066 0.000019063 0.000088525 0.000105058 -0.000108890 -0.000172135 -0.000057187 0.000043065 -0.000014646 0.000007831 0.000007220 -0.000037499 -0.000030535 0.000038101 -0.000037067 -0.000047244 0.000022011 -0.000004812 0.000014082 0.000000039 0.000007502 -0.000016692 0.000020398 0.000005941 -0.000034305 0.000009020 -0.000019450 -0.000020423 -0.000029508 -0.000007257 0.000026908 -0.000029750 0.000049401 -0.000012356 0.000005639 0.000028563 0.000019465 -0.000007985 0.000012453 0.000005747 0.000019417 0.000005670 0.000011080 -0.000046345 0.000018698 0.000014180 -0.000005195 0.000029602 0.000043641 -0.000004804 0.000010465 0.000009426 0.000012482 0.000015595 -0.000000863 0.000006135 -0.000011207 0.000013051 -0.000033659 0.000006905 -0.000000173 -0.000015060 -0.000035377 0.000042307 0.000002217 -0.000024977 0.000004239 -0.000001039 0.000007764 -0.000012771 0.000019575 -0.000013134 -0.000002493 0.000000574 -0.000010314 -0.000007005 -0.000016039 -0.000001693 0.000015822 -0.000006078 0.000027364 0.000002839 0.000012845 0.000019691 0.000015171 -0.000004874 0.000009325 0.000001080 0.000006872 0.000005937 0.000001864 -0.000023874 0.000018984 0.000003970 -0.000006319 264.1940999999998 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,14,15,6,9,10,11,5,7,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s5;s2s3s4;s3;s6;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s4;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000243593 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,14,15,6,9,10,11,5,7,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s5;s2s3s4;s3;s6;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s4;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31295.inp" -scrdir="/scratch/" chk=000243593-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 000243593 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000066 0.092756 0.028438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000778e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.1577546811 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,14,15,6,9,10,11,5,7,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s5;s2s3s4;s3;s6;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s4;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710467 0.000000 2.371118 2.393428 0.000000 3.570579 2.385322 2.253050 0.000000 2.509544 3.609377 2.363127 1.470169 0.000000 3.145546 4.698854 3.538785 2.565366 1.561646 0.000000 1.258257 3.548665 1.393461 2.342649 1.548329 2.589395 0.000000 3.565777 1.254867 1.439111 1.386667 2.389029 3.564405 2.351304 0.000000 3.001895 2.968334 1.477457 3.670645 3.804551 4.873307 2.547596 2.559078 0.000000 3.802146 4.624281 3.772973 3.032674 2.592735 1.522254 3.208947 3.702629 4.911937 0.000000 3.626137 3.679366 2.504220 4.480214 4.578538 5.259099 3.355916 3.414713 1.526226 4.878793 0.000000 5.166731 4.966485 4.757112 3.561718 3.568683 2.552786 4.427340 4.301621 5.901795 1.418177 5.802897 0.000000 3.575186 4.848477 3.689437 3.786141 3.312487 2.560467 3.255742 3.997646 4.462056 1.419698 4.050761 2.440009 0.000000 3.603022 5.002913 3.411322 5.391040 5.139127 5.566808 3.792025 4.541461 2.555530 5.164460 1.417142 6.231203 4.074107 0.000000 4.835061 3.554383 3.303692 4.837299 5.266469 5.840073 4.334375 3.693491 2.552634 5.170786 1.418049 5.789215 4.366253 2.447395 0.000000 6.094973 5.478006 5.506433 4.603483 4.781517 3.857194 5.394395 5.048228 6.424371 2.463484 6.017821 1.413851 2.823504 6.403830 5.722875 0.000000 4.813392 5.361945 4.605888 4.772484 4.587805 3.859278 4.475335 4.782917 5.122749 2.460811 4.341552 2.819088 1.412125 4.323036 4.266055 2.443934 0.000000 5.950507 5.660189 5.441907 5.123938 5.200858 4.370904 5.415842 5.260351 6.079829 2.848847 5.364489 2.448739 2.450706 5.560450 5.005631 1.413575 1.414293 0.000000 4.793622 5.962961 4.646079 6.426992 6.209191 6.381799 4.995464 5.613078 3.856210 5.699487 2.456076 6.621985 4.413902 1.413835 2.826954 6.512667 4.238385 5.425974 0.000000 5.776000 4.810851 4.566087 5.968498 6.313545 6.620214 5.417317 4.950421 3.852866 5.703960 2.455150 6.206609 4.683809 2.825706 1.412572 5.843277 4.179332 4.854874 2.447908 0.000000 5.762590 5.886162 5.121093 6.680609 6.732471 6.869755 5.698937 5.786536 4.364898 5.954371 2.838687 6.613394 4.709793 2.450370 2.450557 6.246078 4.168300 5.078309 1.414730 1.415073 0.000000 2.840957 4.282432 3.067926 2.136437 1.108911 2.174894 2.159114 3.114939 4.446375 3.513506 5.420542 4.420691 4.310757 5.943123 6.212398 5.723981 5.634771 6.237686 7.096317 7.321902 7.717282 0.000000 4.111047 5.221464 4.402542 2.930476 2.175112 1.106454 3.514449 4.169001 5.812103 2.167174 6.280282 2.648024 3.452505 6.658278 6.778914 4.054553 4.619030 4.863065 7.461878 7.568395 7.887165 2.413359 0.000000 2.812449 5.515996 3.946389 3.451904 2.145812 1.106940 2.728391 4.313769 5.142503 2.180671 5.492309 3.366014 2.794128 5.541460 6.263785 4.568262 4.162711 4.890126 6.346381 6.984828 7.025992 2.476685 1.780791 0.000000 4.536750 2.707269 3.222185 1.017623 2.215318 2.937016 3.334061 2.101776 4.583582 3.300258 5.320077 3.427513 4.279685 6.280993 5.486922 4.461349 5.139466 5.220783 7.233578 6.554281 7.357045 2.693169 2.958773 3.953957 0.000000 2.725094 3.912903 2.084175 4.292182 4.128010 5.227978 2.688941 3.367217 1.103899 5.477591 2.177096 6.611192 4.998591 2.682496 3.435953 7.232293 5.785307 6.868640 4.080486 4.609754 4.868681 4.572007 6.183261 5.291135 5.266721 0.000000 3.972059 2.594456 2.076553 3.928789 4.392480 5.598009 3.357600 2.632236 1.103910 5.636768 2.176621 6.468370 5.310958 3.401802 2.722323 6.948094 5.875151 6.677755 4.584522 4.104203 4.866026 4.964470 6.439506 5.997254 4.721047 1.800749 0.000000 5.696632 5.244007 5.252641 3.625487 3.724416 2.754540 4.880900 4.605395 6.527125 2.179972 6.622126 1.097950 3.436771 7.145620 6.624302 2.176335 3.916986 3.440594 7.635489 7.148653 7.639924 4.378425 2.399710 3.649724 3.227724 7.220215 7.010061 0.000000 2.772065 5.042921 3.395551 4.011702 3.278789 2.770595 2.793211 4.088822 4.002371 2.182858 3.616771 3.436791 1.096331 3.382988 4.255755 3.919744 2.172843 3.440016 3.855458 4.639213 4.464588 4.182200 3.811295 2.658638 4.704305 4.333916 4.984741 4.347424 0.000000 3.051009 5.475860 3.507280 5.541084 5.037580 5.493242 3.576846 4.830633 2.752936 5.345385 2.176374 6.565182 4.328200 1.096571 3.439165 6.916373 4.835091 6.161473 2.182425 3.922229 3.445423 5.692002 6.591659 5.278823 6.500414 2.454914 3.715562 7.427950 3.429006 0.000000 5.265577 2.825581 3.316838 4.542612 5.263352 5.973430 4.537602 3.306233 2.745702 5.354803 2.175973 5.802138 4.805930 3.438286 1.096669 5.760470 4.744151 5.250196 3.923562 2.183176 3.446696 6.178534 6.804349 6.554903 5.065358 3.766575 2.532034 6.513417 4.855076 4.340232 0.000000 7.134081 6.071799 6.412702 5.305508 5.635306 4.730078 6.369813 5.787101 7.341768 3.452950 6.946248 2.178306 3.919443 7.404585 6.513695 1.095964 3.439072 2.180078 7.461265 6.576964 7.065169 6.521806 4.737698 5.495050 4.981053 8.200123 7.772710 2.501986 5.015670 7.966438 6.439391 0.000000 5.096225 5.873183 4.982309 5.557305 5.335884 4.731450 4.936523 5.361157 5.200466 3.448361 4.154087 3.914619 2.172520 3.878596 4.053355 3.439504 1.095600 2.181841 3.480189 3.673330 3.369209 6.377485 5.581056 4.888460 6.025763 5.797765 5.982617 5.012541 2.492358 4.459147 4.726895 4.348733 0.000000 6.912073 6.357890 6.310792 6.092545 6.259256 5.466622 6.399864 6.110351 6.796396 3.944607 5.914642 3.442885 3.444013 6.070381 5.357073 2.181030 2.181921 1.095764 5.707065 4.940868 5.134989 7.310125 5.938448 5.967288 6.152687 7.620576 7.335156 4.346140 4.344146 6.773161 5.605517 2.514124 2.517233 0.000000 5.207616 6.981777 5.478909 7.249931 6.860080 6.900958 5.625466 6.537263 4.732112 6.249071 3.447187 7.225653 4.896805 2.177976 3.922916 7.107916 4.713320 5.957979 1.095974 3.442197 2.180875 7.695829 7.986645 6.708683 8.078325 4.775236 5.529105 8.261184 4.234299 2.511992 5.019525 8.073174 3.844018 6.199596 0.000000 6.749657 5.165972 5.357621 6.515277 7.026015 7.287283 6.280118 5.503723 4.727532 6.254084 3.446126 6.535236 5.321405 3.921492 2.176175 5.982704 4.615917 5.003495 3.441760 1.095790 2.180694 8.061462 8.160878 7.752537 6.971359 5.565972 4.812780 7.444666 5.453262 5.018011 2.512676 6.563632 4.148352 4.889582 4.349126 0.000000 6.730703 6.865350 6.186055 7.647311 7.688205 7.689850 6.709889 6.801229 5.461021 6.659640 3.934803 7.213465 5.366029 3.443982 3.443831 6.671252 4.603038 5.388134 2.181453 2.181864 1.096140 8.693991 8.683909 7.821493 8.275031 5.944179 5.940891 8.270199 5.191339 4.352026 4.353233 7.415008 3.666424 5.238145 2.513650 2.513542 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:18,21,16,17,19,20,12,13,14,15,6,9,10,11,5,7,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s5;s2s3s4;s3;s6;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s4;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3904466 0.3019912 0.2296632 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= 12561 NPrTT= 64750 LenC2= 11526 LenP2D= 37543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.86D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.815838661988 -915.559323476403 0.256515185585 -916.084679865401 -0.525356388998 -916.182556852612 -0.097876987211 -916.204018027665 -0.021461175053 -916.212387722962 -0.008369695297 -916.212666602207 -0.000278879244 -916.212715072805 -0.000048470599 -916.212718101910 -0.000003029104 -916.212889178588 -0.000171076678 -916.212889269501 -0.000000090913 -916.212889392413 -0.000000122912 -916.212890065280 -0.000000672868 -916.212890140690 -0.000000075409 -916.212890146033 -0.000000005343 -916.212890146254 -0.000000000221 -916.212890146331 -0.000000000077 -916.212890146304 0.000000000027 -916.212890146 18 9.116516285896e+02 -5.410167468290e+03 1.944145194873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468190. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.54D+02 8.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D+02 2.49D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.23D-01 9.08D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.05D-04 2.06D-03. 83 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 7.90D-08 2.86D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.65D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.10D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.669 25.462 180.741 -10.464 17.851 175.182 326.446 67.799 328.837 -30.695 54.007 408.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3895.700S 2018-01-20T17:00:10.000+01:00 -18.76101 -18.75260 -14.05836 -14.04178 -10.04249 -10.02222 -9.97473 -9.94790 -9.92313 -9.92012 -9.91767 -9.90928 -9.90878 -9.90862 -9.90810 -9.90705 -9.90681 -9.90612 -9.90539 -9.90408 -9.90347 -0.99202 -0.96361 -0.90351 -0.84782 -0.78096 -0.77758 -0.72763 -0.70962 -0.67649 -0.67467 -0.67444 -0.64801 -0.61162 -0.58266 -0.55523 -0.54728 -0.54535 -0.52876 -0.52045 -0.48015 -0.46843 -0.46262 -0.45291 -0.44313 -0.41941 -0.41532 -0.40976 -0.40822 -0.39697 -0.38830 -0.38066 -0.37551 -0.37394 -0.36974 -0.36429 -0.35818 -0.35095 -0.34689 -0.34058 -0.32410 -0.31797 -0.30942 -0.30133 -0.29842 -0.29762 -0.24867 -0.23984 -0.23335 -0.22744 -0.22646 -0.22437 -0.22291 -0.21932 -0.06330 -0.04363 -0.03994 -0.03924 -0.03867 0.00349 0.04766 0.07950 0.08440 0.08793 0.09530 0.09824 0.09911 0.10653 0.11125 0.12227 0.12501 0.12867 0.13408 0.13861 0.14082 0.14380 0.14738 0.15281 0.15592 0.16498 0.16806 0.17395 0.17969 0.18481 0.19551 0.20558 0.21808 0.22349 0.22682 0.23453 0.24131 0.24852 0.25765 0.26115 0.27183 0.27687 0.28318 0.29108 0.29732 0.30602 0.30894 0.31251 0.32214 0.33006 0.33423 0.33826 0.34207 0.35083 0.35533 0.35951 0.36188 0.36482 0.37099 0.37311 0.37798 0.38177 0.39171 0.39250 0.39553 0.40279 0.40974 0.41549 0.42686 0.42908 0.43530 0.44217 0.44422 0.45857 0.47253 0.48039 0.48280 0.48644 0.49281 0.49928 0.50850 0.51761 0.53243 0.55220 0.55309 0.56833 0.58228 0.60173 0.60476 0.61468 0.62293 0.62599 0.62619 0.64908 0.66419 0.66970 0.68089 0.69061 0.70070 0.71170 0.72519 0.73006 0.76395 0.76931 0.78286 0.78745 0.80428 0.82825 0.84558 0.85529 0.88476 0.90525 0.90948 0.92084 0.93005 0.94414 0.95203 0.95914 0.97335 0.98190 0.99768 1.00633 1.01778 1.03145 1.05405 1.05820 1.07800 1.10945 1.12500 1.13064 1.13944 1.17536 1.19525 1.21194 1.22022 1.25249 1.27274 1.29708 1.32521 1.35516 1.37559 1.44612 1.49461 1.51389 1.54272 1.68738 1.74624 22.29336 22.31545 22.36994 22.43952 22.52988 22.53577 22.55554 22.56164 22.58635 22.60665 22.64114 22.65436 22.66315 22.67600 22.68166 22.77569 22.78484 31.46243 31.51208 41.54568 41.56397 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 O O N N 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 -0.232102 -0.250452 -0.177722 -0.407601 -0.164987 -0.590993 0.178365 0.242524 -0.576779 0.508463 0.496240 -0.445046 -0.373922 -0.393024 -0.366050 -0.221627 -0.205697 -0.249240 -0.236823 -0.227384 -0.242748 0.268718 0.221326 0.254102 0.329485 0.245218 0.249640 0.225013 0.255137 0.252836 0.263725 0.225227 0.233390 0.229060 0.228548 0.226143 0.229036 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 O O N N C C C C C C C C C C C C C C C C C -0.232102 -0.250452 -0.177722 -0.078115 0.103732 -0.115565 0.178365 0.242524 -0.081921 0.508463 0.496240 -0.220033 -0.118785 -0.140189 -0.102325 0.003600 0.027692 -0.020179 -0.008275 -0.001241 -0.013712 0.00000 -8.05439282e-01 4.30131769e-01 -4.70857820e-02 1.85669205e+02 2.54618892e+01 1.80741380e+02 -1.04639341e+01 1.78507205e+01 1.75182320e+02 -10.0151 -6.0062 -0.0006 -0.0005 0.0003 3.8289 23.4329 29.4145 35.8378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1897 29.2281 35.7751 41.2016 47.2946 65.4009 108.1436 133.1233 167.2910 198.3836 205.3223 238.9371 288.9215 339.2521 344.6504 373.8183 403.4741 405.1388 434.9969 444.8431 472.8252 486.2339 552.9174 568.3250 602.1937 615.8199 616.6137 617.3564 641.3181 691.1274 704.3389 707.4558 723.4954 747.5958 755.3462 773.7560 819.8663 846.5828 859.0035 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