Gaussian 09 GINC-KIMIK2034 CBGUSER 000253718 EM64L-G09RevD.01 15-Feb-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 288.2187999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26318.inp" -scrdir="/scratch/" chk=000253718.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 000253718 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 23 16 6 9 11 10 17 30 9 17 11 16 7 8 24 12 14 13 15 10 16 25 18 26 19 27 20 28 21 29 31 22 32 23 33 22 34 23 35 36 37 1.2081 1.4983 1.4011 1.4188 1.3975 1.3941 1.0062 1.3945 1.3674 1.3092 1.4353 1.52 1.5194 1.137 1.4023 1.4022 1.4035 1.4028 1.4215 1.4709 1.1054 1.3978 1.0917 1.3972 1.0911 1.3972 1.0895 1.3977 1.0904 1.0832 1.3982 1.0893 1.3982 1.0894 1.3989 1.0893 1.3979 1.0897 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 10 17 9 11 2 2 2 7 7 8 6 6 12 6 6 13 2 2 4 3 3 9 2 2 5 7 7 18 8 8 19 7 7 20 8 8 21 1 1 5 3 3 4 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 2 2 2 3 3 3 4 5 6 6 6 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 9 11 11 17 30 30 17 16 7 8 24 8 24 24 12 14 14 13 15 15 4 10 10 9 16 16 5 25 25 18 26 26 19 27 27 20 28 28 21 29 29 5 10 10 4 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 120.4856 123.432 115.7829 106.9663 124.1894 128.8442 104.919 123.9169 107.4897 112.102 106.9515 114.9459 109.1173 105.9299 118.5383 121.6386 119.7962 119.5578 120.9971 119.3052 129.1726 120.3618 110.4637 105.7351 131.6275 122.6322 124.9493 115.3161 119.7217 119.9934 120.1449 119.8583 120.2622 120.3506 119.3865 119.9974 120.2608 119.7401 120.2303 120.661 119.1055 122.3592 125.3412 112.2996 111.9158 123.9911 124.0931 120.1501 119.8084 120.041 120.2427 119.7519 120.0052 120.1632 119.8529 119.9836 120.2715 119.7004 120.0277 119.8971 120.0764 120.0262 119.6652 120.1726 120.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 17 17 30 30 10 10 30 30 17 17 9 9 16 16 11 11 2 2 8 8 24 24 2 2 7 7 24 24 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 2 2 4 4 3 3 9 9 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 17 17 17 17 9 9 17 17 11 11 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 7 8 24 7 8 24 4 10 4 10 5 25 5 25 9 16 9 16 4 31 4 31 2 10 3 31 2 25 1 10 12 14 12 14 12 14 13 15 13 15 13 15 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 3 16 3 16 1 5 1 5 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 -98.6554 134.0985 18.4108 74.7897 -52.4564 -168.1441 -4.0458 176.5039 -177.9726 2.5771 -176.5661 4.748 -2.8381 178.476 0.0535 -179.1078 179.9925 0.8312 0.031 -179.9783 -179.9042 0.0865 -179.3574 0.1364 -0.1028 179.9065 1.6295 -179.7384 179.9532 -0.119 96.9917 -81.1155 -137.4412 44.4516 -18.651 163.2418 154.0528 -30.2769 30.9156 -153.4141 -89.6413 86.029 -178.7712 0.5469 -0.6282 178.69 178.6202 -1.8512 0.5363 -179.935 177.3011 -2.4088 1.557 -178.1529 -177.417 1.9253 -1.736 177.6064 179.4253 -1.3191 -0.1199 179.1357 -1.0387 179.0359 179.9198 -0.0055 0.3313 -179.9358 -178.9888 0.7441 -0.4007 179.7384 179.3119 -0.549 -0.1473 -179.9601 -179.6784 0.5088 0.761 -179.4952 -178.5915 1.1523 0.0592 179.8477 -179.6731 0.1154 -0.5892 179.7501 179.2714 -0.3893 -0.1514 -179.94 179.6612 -0.1274 0.4095 -179.9298 -179.3335 0.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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= 13861 NPrTT= 72156 LenC2= 12302 LenP2D= 39792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.80D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00487 0.00882 0.01099 0.01322 0.01408 0.01504 0.01545 0.01602 0.01715 0.01747 0.01838 0.01859 0.01914 0.02012 0.02065 0.02085 0.02088 0.02089 0.02100 0.02105 0.02106 0.02108 0.02112 0.02114 0.02115 0.02116 0.02117 0.02120 0.02129 0.02168 0.04719 0.05131 0.06591 0.07011 0.14029 0.15672 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16034 0.16043 0.18635 0.20197 0.20636 0.21998 0.22001 0.22005 0.22013 0.22641 0.23273 0.23439 0.23594 0.24826 0.24842 0.25021 0.25042 0.27145 0.29265 0.30196 0.31516 0.32027 0.32811 0.33207 0.33343 0.34608 0.34760 0.34769 0.34848 0.34882 0.34891 0.34903 0.34933 0.34959 0.35198 0.35615 0.36996 0.38197 0.40704 0.41642 0.41665 0.41836 0.41858 0.42054 0.43911 0.45145 0.45470 0.45550 0.45598 0.45766 0.45944 0.46001 0.46085 0.46405 0.46564 0.48123 0.50871 0.57569 0.79726 RFO step: Lambda=-4.83794449D-06. 1 2 3 0.00198466 0.00000513 0.00000000 0.00000473 0.00000135 0.00000135 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 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 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 2.39497 2.84617 2.62777 2.64363 2.64307 2.61988 1.92807 2.63144 2.56356 2.50444 2.72031 2.90051 2.90655 2.09358 2.67690 2.67968 2.68009 2.68043 2.65741 2.75509 2.06851 2.67029 2.07279 2.66876 2.06920 2.66644 2.07181 2.66830 2.06971 2.05376 2.67078 2.07018 2.67026 2.07045 2.67381 2.07023 2.67059 2.07020 2.07035 2.07008 2.09761 2.16628 2.01410 1.87680 2.16988 2.23649 1.81083 2.11934 1.91460 1.95361 1.80517 2.02619 1.87441 1.87424 2.07480 2.12962 2.07781 2.09510 2.11279 2.06991 2.22978 2.09510 1.95830 1.81944 2.30105 2.16265 2.21293 2.00231 2.06783 2.10487 2.08240 2.09585 2.10644 2.09009 2.08665 2.10195 2.09532 2.08586 2.10694 2.09510 2.08114 2.14738 2.17383 1.96193 1.95939 2.15189 2.17190 2.09504 2.09179 2.09635 2.10023 2.08740 2.09555 2.09835 2.09036 2.09447 2.09975 2.08733 2.09610 2.08834 2.09812 2.09673 2.08292 2.10040 2.09987 -1.71977 2.28796 0.27564 1.30734 -0.96812 -2.98044 -0.08210 3.06259 -3.11881 0.02589 -3.05900 0.09873 -0.02694 3.13079 0.00397 -3.12690 3.14061 0.00974 -0.00105 3.13916 -3.13744 0.00277 -3.13362 0.00507 -0.00238 3.14061 0.01707 -3.14120 -3.13669 -0.00559 1.65149 -1.44278 -2.39583 0.79308 -0.29902 2.88989 2.75788 -0.49657 0.54131 -2.71313 -1.55559 1.47315 -3.09672 0.03240 -0.00102 3.12809 3.09089 -0.06227 -0.00330 3.12672 3.04802 -0.09122 0.01652 -3.12271 -3.05133 0.08699 -0.02100 3.11732 3.13323 -0.01800 -0.00572 3.12625 -0.01654 3.13573 3.13758 0.00667 0.00383 -3.13979 -3.12519 0.01437 -0.00230 3.13929 3.13694 -0.00466 0.00483 -3.13826 -3.12525 0.01484 0.01129 -3.13346 -3.12706 0.01137 -0.00230 3.13870 3.14132 -0.00086 -0.00774 3.13725 3.13385 -0.00434 -0.00200 3.14018 3.14109 0.00008 0.00328 3.14148 -3.13513 0.00306 -0.00010 0.00006 0.00008 -0.00028 -0.00001 -0.00006 0.00008 -0.00010 0.00012 0.00021 -0.00015 -0.00005 -0.00005 -0.00010 0.00002 0.00005 0.00008 -0.00003 -0.00001 0.00013 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00003 0.00004 0.00004 0.00000 0.00009 0.00001 0.00008 0.00002 0.00005 0.00002 0.00005 0.00001 0.00002 0.00002 0.00007 -0.00009 0.00002 -0.00002 0.00000 0.00002 0.00012 0.00001 -0.00001 -0.00008 0.00001 0.00007 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00007 -0.00010 0.00003 0.00010 0.00002 -0.00013 0.00011 -0.00004 -0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00011 -0.00011 0.00001 -0.00008 0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00006 0.00007 0.00009 -0.00006 0.00001 -0.00009 -0.00001 -0.00013 -0.00011 -0.00004 -0.00002 0.00008 0.00007 -0.00001 -0.00002 -0.00007 -0.00009 0.00001 0.00002 -0.00011 -0.00019 -0.00040 0.00028 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00002 0.00006 0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 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-0.00031 0.00014 0.00039 0.00011 0.00011 -0.00016 0.00038 -0.00007 0.00061 0.00016 -0.00031 -0.00004 -0.00019 0.00009 -0.00030 0.00036 0.00038 -0.00097 -0.00098 0.00041 -0.00026 -0.00020 0.00017 0.00112 -0.00118 0.00000 -0.00036 0.00067 0.00004 -0.00015 0.00020 -0.00026 0.00022 0.00072 -0.00010 0.00011 -0.00014 0.00006 -0.00011 0.00008 -0.00022 0.00020 -0.00009 -0.00004 -0.00007 -0.00010 -0.00002 -0.00012 -0.00010 -0.00011 -0.00015 -0.00009 -0.00008 -0.00009 -0.00009 -0.00065 0.00065 0.00063 -0.00120 0.00057 0.00018 -0.00041 -0.00166 -0.00087 0.00123 0.00060 0.00141 -0.00046 0.00042 -0.00048 0.00001 -0.00013 0.00025 0.00004 0.00071 -0.00078 0.00006 -0.00020 0.00018 0.00002 0.00005 0.00060 -0.00061 -0.00005 0.00022 -0.00017 -0.00005 0.00017 -0.00013 0.00001 -0.00030 0.00030 -0.00001 0.00002 0.00000 0.00063 -0.00103 0.00045 -0.00067 0.00082 -0.00015 0.00002 0.00012 -0.00014 -0.00002 0.00017 -0.00015 0.00002 0.00014 -0.00016 0.00002 0.00020 -0.00021 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00007 -0.00233 -0.00105 -0.00080 -0.00329 -0.00201 -0.00177 -0.00030 0.00049 0.00067 0.00145 0.00023 -0.00355 -0.00073 -0.00451 -0.00043 -0.00031 -0.00052 -0.00040 0.00007 0.00028 0.00017 0.00037 0.00011 -0.00062 0.00032 0.00012 -0.00146 0.00246 -0.00180 0.00259 -0.00163 -0.00050 -0.00383 -0.00270 -0.00299 -0.00186 -0.00039 0.00126 0.00223 0.00388 0.00037 0.00202 0.00023 0.00021 -0.00088 -0.00091 -0.00030 0.00083 0.00083 0.00196 0.00086 0.00144 -0.00076 -0.00018 -0.00099 -0.00231 0.00063 -0.00070 0.00000 -0.00011 0.00067 0.00056 0.00248 -0.00201 0.00262 -0.00186 0.00021 0.00029 0.00023 0.00032 0.00080 0.00034 0.00022 -0.00024 -0.00010 0.00026 -0.00122 -0.00086 -0.00052 -0.00027 0.00079 0.00105 0.00053 -0.00012 0.00044 -0.00020 -0.00067 -0.00020 -0.00021 0.00026 -0.00058 0.00006 -0.00094 -0.00030 0.00053 0.00007 0.00028 -0.00019 -0.00014 0.00025 0.00022 -0.00055 -0.00048 0.00020 -0.00012 -0.00014 0.00013 0.00060 -0.00066 -0.00003 -0.00018 0.00030 -0.00001 -0.00008 0.00008 -0.00015 0.00013 0.00035 -0.00005 0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00011 0.00007 -0.00005 -0.00003 -0.00005 -0.00005 -0.00002 -0.00006 -0.00007 -0.00006 -0.00009 -0.00005 -0.00005 -0.00005 -0.00011 -0.00034 0.00029 0.00024 -0.00056 0.00032 0.00010 -0.00024 -0.00071 -0.00027 0.00042 0.00031 0.00057 -0.00023 0.00016 -0.00020 0.00002 -0.00011 0.00015 0.00003 0.00038 -0.00037 -0.00001 -0.00002 0.00007 -0.00005 0.00004 0.00037 -0.00039 -0.00004 0.00012 -0.00009 -0.00002 0.00008 -0.00006 0.00000 -0.00012 0.00013 -0.00002 0.00003 -0.00001 0.00033 -0.00057 0.00029 -0.00030 0.00038 -0.00008 0.00001 0.00005 -0.00006 -0.00002 0.00009 -0.00006 0.00000 0.00007 -0.00007 0.00001 0.00009 -0.00010 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00013 0.00053 0.00070 -0.00156 -0.00116 -0.00100 0.00037 0.00076 0.00196 0.00235 -0.00069 -0.00146 -0.00234 -0.00311 -0.00206 -0.00174 -0.00079 -0.00047 0.00123 0.00115 -0.00011 -0.00018 -0.00121 -0.00158 0.00019 0.00027 -0.00195 -0.00114 -0.00885 0.00552 -0.00152 -0.00116 -0.00229 -0.00193 -0.00196 -0.00160 0.00031 0.00099 0.00130 0.00198 0.00054 0.00122 0.00012 0.00009 -0.00024 -0.00027 -0.00011 0.00031 0.00025 0.00067 0.00042 0.00065 -0.00025 -0.00002 -0.00047 -0.00100 0.00019 -0.00034 0.00197 0.00168 0.00230 0.00202 0.00877 -0.00586 0.00914 -0.00549 0.00001 0.00009 0.00004 0.00012 0.00030 0.00012 0.00007 -0.00011 -0.00003 0.00010 -0.00045 -0.00032 -0.00018 -0.00005 0.00034 0.00048 0.00021 0.00002 0.00013 -0.00006 -0.00028 -0.00009 -0.00010 0.00009 -0.00020 -0.00001 -0.00033 -0.00014 0.00022 0.00003 0.00009 -0.00010 2.39483 2.84642 2.62799 2.64308 2.64259 2.62008 1.92795 2.63130 2.56369 2.50504 2.71966 2.90048 2.90637 2.09388 2.67689 2.67960 2.68017 2.68027 2.65754 2.75545 2.06846 2.67032 2.07273 2.66875 2.06915 2.66645 2.07170 2.66837 2.06966 2.05373 2.67074 2.07013 2.67024 2.07039 2.67375 2.07018 2.67050 2.07016 2.07031 2.07003 2.09750 2.16594 2.01439 1.87704 2.16932 2.23682 1.81092 2.11910 1.91389 1.95334 1.80558 2.02650 1.87498 1.87401 2.07496 2.12943 2.07783 2.09500 2.11294 2.06993 2.23016 2.09473 1.95829 1.81942 2.30112 2.16260 2.21297 2.00268 2.06744 2.10483 2.08252 2.09576 2.10642 2.09017 2.08659 2.10195 2.09520 2.08599 2.10693 2.09512 2.08113 2.14771 2.17325 1.96222 1.95910 2.15227 2.17182 2.09505 2.09184 2.09629 2.10021 2.08749 2.09549 2.09836 2.09043 2.09440 2.09976 2.08742 2.09600 2.08834 2.09811 2.09673 2.08294 2.10041 2.09983 -1.71963 2.28850 0.27633 1.30578 -0.96928 -2.98145 -0.08174 3.06335 -3.11685 0.02824 -3.05969 0.09727 -0.02928 3.12768 0.00191 -3.12864 3.13982 0.00927 0.00017 3.14031 -3.13755 0.00259 -3.13483 0.00349 -0.00219 3.14087 0.01513 3.14085 3.13765 -0.00006 1.64997 -1.44394 -2.39812 0.79115 -0.30098 2.88830 2.75819 -0.49558 0.54262 -2.71115 -1.55505 1.47437 -3.09660 0.03249 -0.00126 3.12783 3.09078 -0.06197 -0.00306 3.12739 3.04844 -0.09057 0.01627 -3.12273 -3.05181 0.08599 -0.02081 3.11699 3.13519 -0.01631 -0.00342 3.12826 -0.00777 3.12987 -3.13647 0.00118 0.00384 -3.13970 -3.12515 0.01449 -0.00200 3.13941 3.13701 -0.00477 0.00480 -3.13816 -3.12570 0.01453 0.01111 -3.13351 -3.12672 0.01185 -0.00210 3.13872 3.14145 -0.00091 -0.00802 3.13716 3.13375 -0.00425 -0.00220 3.14017 3.14076 -0.00006 0.00351 3.14151 -3.13504 0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000082 0.009045 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023084e-05 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 23 16 6 9 11 10 17 30 9 17 11 16 7 8 24 12 14 13 15 10 16 25 18 26 19 27 20 28 21 29 31 22 32 23 33 22 34 23 35 36 37 1.2674 1.5061 1.3906 1.3989 1.3987 1.3864 1.0203 1.3925 1.3566 1.3253 1.4395 1.5349 1.5381 1.1079 1.4166 1.418 1.4182 1.4184 1.4062 1.4579 1.0946 1.4131 1.0969 1.4122 1.095 1.411 1.0964 1.412 1.0952 1.0868 1.4133 1.0955 1.413 1.0956 1.4149 1.0955 1.4132 1.0955 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-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 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 6 6 9 10 10 17 9 11 2 2 2 7 7 8 6 6 12 6 6 13 2 2 4 3 3 9 2 2 5 7 7 18 8 8 19 7 7 20 8 8 21 1 1 5 3 3 4 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 2 2 2 3 3 3 4 5 6 6 6 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 9 11 11 17 30 30 17 16 7 8 24 8 24 24 12 14 14 13 15 15 4 10 10 9 16 16 5 25 25 18 26 26 19 27 27 20 28 28 21 29 29 5 10 10 4 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 120.1842 124.119 115.3993 107.5327 124.325 128.1416 103.7527 121.429 109.6987 111.9336 103.4285 116.0922 107.3958 107.386 118.8772 122.0184 119.0499 120.0406 121.0542 118.5969 127.757 120.0402 112.2026 104.2462 131.8402 123.9107 126.7917 114.7241 118.4781 120.5999 119.3128 120.0834 120.6903 119.7535 119.5561 120.4327 120.0529 119.511 120.7191 120.0402 119.2405 123.0355 124.5512 112.4103 112.2649 123.2945 124.4406 120.0371 119.8507 120.1121 120.3343 119.5995 120.0663 120.2269 119.7687 120.0044 120.3069 119.5955 120.0974 119.6528 120.2132 120.134 119.3423 120.3439 120.3136 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 17 17 30 30 10 10 30 30 17 17 9 9 16 16 11 11 2 2 8 8 24 24 2 2 7 7 24 24 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 2 2 4 4 3 3 9 9 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 17 17 17 17 9 9 17 17 11 11 16 16 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 7 8 24 7 8 24 4 10 4 10 5 25 5 25 9 16 9 16 4 31 4 31 2 10 3 31 2 25 1 10 12 14 12 14 12 14 13 15 13 15 13 15 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 3 16 3 16 1 5 1 5 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 -98.5353 131.0905 15.7929 74.9051 -55.4691 -170.7668 -4.7042 175.4736 -178.6947 1.4831 -175.268 5.6569 -1.5438 179.3811 0.2274 -179.158 179.9435 0.5582 -0.0603 179.8607 -179.7623 0.1587 -179.5434 0.2903 -0.1366 179.9434 0.9783 180.0225 180.2812 -0.32 94.6237 -82.665 -137.2712 45.4401 -17.1326 165.5787 158.0147 -28.4513 31.0149 -155.4511 -89.129 84.405 -177.4289 1.8562 -0.0586 179.2265 177.0949 -3.568 -0.1892 179.1479 174.6384 -5.2263 0.9467 -178.9181 -174.8286 4.9843 -1.2034 178.6095 179.5206 -1.0311 -0.3275 179.1207 -0.9479 179.6641 -180.23 0.382 0.2193 -179.8968 -179.0603 0.8236 -0.1318 179.8682 179.7332 -0.2668 0.2769 -179.8089 -179.0638 0.8505 0.6469 -179.5341 -179.1674 0.6516 -0.132 179.8345 179.9844 -0.049 -0.4435 179.7513 179.5565 -0.2487 -0.1146 179.9188 179.9713 0.0047 0.1882 179.9934 -179.6299 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.55358 0.83662 0.87986 0.91398 0.18996 0.12478 0.19033 1.17434 0.81398 0.75043 0.55681 0.92171 0.90604 0.80883 0.11986 0.11942 0.22255 1.17433 0.81396 0.75160 0.53604 0.82998 0.89169 0.91692 0.15432 0.08699 0.20506 1.17433 0.81398 0.74995 0.55056 0.94660 0.88590 0.80510 0.22429 0.05935 0.18783 1.17442 0.81403 0.78927 0.21812 0.86641 0.78490 0.89022 0.08950 0.16245 0.22404 1.17441 0.81424 0.77759 0.43563 0.85084 0.81680 0.89297 0.13084 0.20598 0.11358 1.17438 0.81410 0.75515 0.52033 0.82295 0.88027 0.91933 0.12413 0.11196 0.11329 1.17438 0.81409 0.75494 0.52435 0.94372 0.88223 0.79732 0.15895 0.02288 0.17207 1.17438 0.81410 0.75473 0.52688 0.83243 0.87525 0.91691 0.20262 0.07206 0.09195 1.17438 0.81408 0.75517 0.52411 0.92699 0.89420 0.80088 -0.00333 0.13289 0.22108 1.17439 0.81413 0.75586 0.53097 0.83092 0.88951 0.89954 0.18268 0.16886 -0.00457 1.17439 0.81412 0.75568 0.52849 0.92160 0.89787 0.80120 0.00838 0.15100 0.19638 0.49454 0.23165 0.50846 0.23827 0.51619 0.22484 0.51667 0.21757 0.51902 0.22873 0.51785 0.22261 0.48889 0.17309 0.51117 0.21608 0.51879 0.24835 0.51889 0.24680 0.51877 0.24547 0.51849 0.24565 0.51862 0.24499 0.51868 0.24426 2.4077 -0.9549 4.7300 5.3927 -119.4999 -124.4098 -142.3215 3.5577 -25.4204 13.5970 9.2438 4.3339 -13.5778 3.5577 -25.4204 13.5970 -38.0120 -9.1194 74.3350 32.4999 5.7979 101.7186 30.7464 -0.4402 -2.6283 -24.6150 -4377.0748 -2903.6377 -1557.7299 265.5453 -571.4517 371.4983 -188.3630 -240.0809 -279.9609 -1175.3917 -1133.9736 -734.1339 25.0968 -64.7962 178.4986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183111 0.000000 3.109737 3.540637 0.000000 4.735170 2.498798 2.277617 0.000000 2.380680 2.436028 3.777849 4.178668 0.000000 5.686284 1.506127 4.710529 3.008783 3.813802 0.000000 6.299577 2.486509 5.438676 3.805148 4.412942 1.534883 0.000000 6.467825 2.522837 5.831809 4.222826 4.392037 1.538079 2.607329 0.000000 3.695535 1.390555 2.213999 1.392496 2.796090 2.511587 3.385470 3.669065 0.000000 2.414049 2.422601 1.398654 2.323036 2.407912 3.803877 4.560617 4.841391 1.406243 0.000000 3.573731 1.398949 4.063082 3.697960 1.325293 2.566936 3.231677 3.116692 2.357857 2.695164 0.000000 6.859667 3.356720 5.512454 3.766055 5.319374 2.542151 1.416555 3.787830 3.778720 4.937627 4.293606 0.000000 7.805857 3.813151 7.155601 5.384618 5.636370 2.561474 3.008548 1.418244 4.968544 6.192326 4.333504 4.083583 0.000000 6.695349 3.290820 6.426258 5.069979 4.605230 2.583523 1.418026 3.131049 4.400735 5.375438 3.483734 2.442984 3.214424 0.000000 6.217526 2.909541 5.840552 4.562393 4.272427 2.574567 3.885351 1.418420 3.900417 4.837840 3.221432 5.060171 2.439074 4.350202 0.000000 1.267364 2.915834 2.608111 3.712840 1.439529 4.419096 5.080890 5.236899 2.527986 1.457933 2.412105 5.697337 6.574123 5.551540 5.086773 0.000000 4.410496 3.525462 1.386381 1.356580 4.573184 4.306829 5.035255 5.491421 2.162757 2.246457 4.466899 4.890666 6.708751 6.231463 5.663585 3.684617 0.000000 7.710922 4.574200 6.540278 4.999594 6.227223 3.850927 2.457891 4.981357 4.990025 5.995377 5.296804 1.413058 5.051813 2.824508 6.308283 6.633895 5.985125 0.000000 8.745940 4.965863 8.259262 6.555066 6.553683 3.863936 4.408818 2.459757 6.121159 7.276930 5.321048 5.481867 1.412245 4.448467 2.818212 7.560545 7.845634 6.397223 0.000000 7.559237 4.521548 7.322797 6.040026 5.623355 3.875346 2.455351 4.499904 5.471998 6.355960 4.658782 2.820669 4.378472 1.411018 5.751737 6.503399 7.119577 2.445031 5.537076 0.000000 7.361422 4.310390 7.150488 5.899645 5.422963 3.872828 5.047575 2.460054 5.291210 6.165050 4.460035 6.243730 2.818841 5.325694 1.412005 6.308519 6.974233 7.429428 2.439455 6.674411 0.000000 8.033223 5.054360 7.377935 6.015621 6.361638 4.375252 2.841599 5.273231 5.724533 6.632513 5.451700 2.448170 5.177716 2.450128 6.601876 6.996988 7.017871 1.413317 6.424637 1.414922 7.618203 0.000000 8.556508 5.172850 8.264767 6.781860 6.468226 4.384439 5.265939 2.849760 6.262915 7.272565 5.378984 6.427035 2.450877 5.372707 2.450485 7.452502 7.969026 7.474569 1.413038 6.588984 1.413214 7.548495 0.000000 6.059040 2.066593 4.493146 2.435001 4.501184 1.107874 2.144767 2.147418 2.485448 3.888510 3.385115 2.579440 3.039322 3.446574 3.017954 4.813956 3.790004 3.987796 4.277583 4.594592 4.263967 4.813696 4.781017 0.000000 4.459958 2.106217 5.151769 4.586436 2.082786 2.715583 3.196501 2.848109 3.329031 3.789440 1.094607 4.467134 3.840606 3.057860 3.015631 3.398103 5.480964 5.364979 4.712218 4.257780 4.064879 5.281811 4.810239 3.729320 0.000000 6.873278 3.454363 5.051280 3.121454 5.583146 2.722788 2.175122 4.043529 3.521632 4.724819 4.623033 1.096874 4.476682 3.435585 5.193972 5.725589 4.208165 2.180303 5.845445 3.917470 6.412468 3.442480 6.695064 2.306426 4.988960 0.000000 8.246663 4.163714 7.459230 5.576381 6.091183 2.759958 2.648434 2.179847 5.270346 6.548493 4.768105 3.514833 1.094972 2.771740 3.434327 6.998427 6.926516 4.283435 2.172319 3.698358 3.913759 4.363808 3.438822 3.175524 4.294279 4.023569 0.000000 6.609244 3.363486 6.725881 5.515556 4.340464 2.803961 2.184021 2.882081 4.653892 5.535690 3.219841 3.439867 2.952331 1.096357 3.896201 5.494876 6.669833 3.920760 3.980220 2.171871 4.720438 3.439643 4.761254 3.831169 2.487394 4.345359 2.792837 0.000000 5.327650 2.558996 5.022881 4.068140 3.616173 2.786443 4.222155 2.183316 3.306457 4.038196 2.794826 5.320761 3.436421 4.800474 1.095241 4.257954 4.996624 6.621204 3.913297 6.207481 2.168906 7.000370 3.436585 3.141896 2.899859 5.346584 4.346958 4.400954 0.000000 3.031611 4.478734 1.020289 3.261647 4.310486 5.709322 6.401977 6.802810 3.201139 2.146297 4.828912 6.445728 8.144771 7.331841 6.731549 2.956567 2.170314 7.397898 9.225083 8.177154 8.005093 8.211512 9.171181 5.513081 5.922968 5.986481 8.464174 7.611041 5.850520 0.000000 5.290834 4.548050 2.181145 2.165426 5.648692 5.170311 5.841432 6.343355 3.218360 3.287509 5.545972 5.503969 7.491582 7.103314 6.531705 4.691813 1.086802 6.530202 8.614424 7.922408 7.795804 7.676347 8.757044 4.500509 6.546596 4.676418 7.661112 7.615222 5.893560 2.615259 0.000000 8.330843 5.394942 6.899338 5.382595 7.061834 4.718026 3.447564 5.907538 5.595229 6.552816 6.205321 2.176656 5.973192 3.919988 7.221026 7.307065 6.237090 1.095490 7.306489 3.439733 8.357841 2.179698 8.402169 4.660617 6.371898 2.508186 5.172867 5.016238 7.493778 7.704338 6.622143 0.000000 9.770768 5.933339 9.256925 7.469214 7.538600 4.732687 5.035038 3.447687 7.095949 8.287309 6.289507 5.997923 2.173336 4.936231 3.913811 8.578282 8.787112 6.748719 1.095636 5.826154 3.434975 6.676473 2.179076 5.108352 5.620209 6.414760 2.493543 4.512659 5.008889 10.236505 9.521189 7.617456 0.000000 8.080736 5.316818 8.179419 7.029148 6.095886 4.754962 3.445376 5.177153 6.347160 7.132474 5.217921 3.916182 4.940493 2.173962 6.343162 7.096403 8.083843 3.438778 5.929412 1.095520 7.138063 2.180011 6.962998 5.567443 4.655338 5.012969 4.297672 2.495040 6.837178 8.997233 8.924251 4.346918 6.117428 0.000000 7.465736 4.936566 7.433347 6.422492 5.718449 4.745254 6.008678 3.447753 5.786044 6.484865 4.954808 7.202842 3.914315 6.295168 2.172969 6.530716 7.362779 8.423626 3.435036 7.659637 1.095505 8.626590 2.179460 5.087933 4.632300 7.316122 5.009240 5.641445 2.488070 8.206170 8.168618 9.346179 4.344819 8.095709 0.000000 8.855189 6.109231 8.266225 6.991124 7.271006 5.470705 3.937182 6.341834 6.730445 7.565813 6.438812 3.442157 6.161826 3.442622 7.673233 7.885724 7.923548 2.180859 7.348990 2.181456 8.654417 1.095585 8.518615 5.886393 6.246356 4.349325 5.291041 4.342762 8.083019 9.051918 8.532989 2.514237 7.503316 2.512764 9.669391 0.000000 9.464415 6.238149 9.263828 7.820275 7.402862 5.479623 6.331947 3.945191 7.311043 8.278250 6.373752 7.482968 3.444531 6.363784 3.444002 8.405422 8.981374 8.492739 2.181887 7.524526 2.181721 8.514725 1.095441 5.848609 5.762986 7.752688 4.343641 5.699894 4.340362 10.147947 9.749156 9.415117 2.515362 7.817041 2.515485 9.450082 0.000000 0.3196825 0.2161150 0.1625715 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= 250 250 250 250 250 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 12282 LenP2D= 39607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -986.893998570185 -986.204356077673 0.689642492512 -986.918539823439 -0.714183745766 -987.211234188369 -0.292694364930 -987.219866018162 -0.008631829794 -987.241049019916 -0.021183001753 -987.242713793355 -0.001664773439 -987.243017151775 -0.000303358420 -987.243168103094 -0.000150951319 -987.243252906720 -0.000084803627 -987.243263878250 -0.000010971530 -987.243267060864 -0.000003182614 -987.243466163224 -0.000199102360 -987.243466494104 -0.000000330880 -987.243466433688 0.000000060416 -987.243466691485 -0.000000257797 -987.243466735379 -0.000000043894 -987.243466736982 -0.000000001603 -987.243466737072 -0.000000000089 -987.243466737148 -0.000000000076 -987.243466737126 0.000000000022 -987.243466737 21 9.831124478742e+02 -5.889235484170e+03 2.122966459040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47252077e-01 -3.75702145e-01 1.86090982e+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 8 7 7 7 7 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 -0.069230760 0.026219737 -0.041336462 -0.009115350 -0.001633727 0.000439363 0.020501068 -0.007006184 0.005693880 -0.003252924 0.000436168 0.003450547 0.000995393 0.002302170 -0.010809373 -0.005247211 -0.002711906 0.013005989 -0.003762691 -0.008104589 0.006935435 -0.003260676 0.006584635 -0.000032081 -0.014336887 0.004235757 -0.005374704 0.012962111 -0.002732103 -0.006055583 0.005255081 -0.005126575 0.015545780 -0.003024688 -0.001204515 0.005687336 0.005784779 0.003835845 0.004303930 0.000897985 -0.001772600 -0.005927865 -0.007708811 -0.001153457 -0.000540234 0.058433431 -0.023841413 0.044445308 0.010046290 -0.002096260 -0.009765300 -0.000523768 0.006268956 0.009005954 0.009563880 -0.001640857 0.001552568 0.004321126 0.002129913 -0.008975930 -0.006122207 -0.007166108 -0.004209865 0.006007892 0.009099045 0.001335808 0.005094628 -0.008821995 -0.004458731 -0.000652148 0.009417218 -0.015539262 -0.006029697 0.000704807 0.004567031 -0.001951392 -0.002131644 0.001797775 0.000706071 0.002023910 0.000712768 0.000994198 -0.002414738 -0.003320258 -0.003009181 0.001690509 -0.000432814 -0.012063368 0.003931835 -0.000942133 -0.001471443 0.000312255 0.001840855 0.000140024 0.002410732 0.003627365 0.004185517 -0.000512456 0.000436900 0.002356383 0.001231329 -0.003320306 -0.002190009 -0.002771070 -0.001803160 0.002642924 0.003749304 0.000403645 0.002064431 -0.003741929 -0.001944174 0.069230760 0.012311949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -987.254577283652 -987.254685997381 -0.000108713730 -987.254681214617 0.000004782764 -987.254687044055 -0.000005829438 -987.254780211278 -0.000093167223 -987.254780149907 0.000000061371 -987.254780514368 -0.000000364461 -987.254780638049 -0.000000123681 -987.254780753498 -0.000000115450 -987.254780756108 -0.000000002609 -987.254780756251 -0.000000000143 -987.254780756283 -0.000000000033 -987.254780756296 -0.000000000013 -987.254780756 13 9.825023348616e+02 -5.862058658499e+03 2.109661109006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.730752 -14.084527 -14.080305 -14.024523 -14.000572 -10.001688 -9.992240 -9.990238 -9.989545 -9.975261 -9.961592 -9.933949 -9.931289 -9.919267 -9.919100 -9.918772 -9.918620 -9.917744 -9.917679 -9.917636 -9.917210 -9.917046 -9.916318 -0.978024 -0.937898 -0.926131 -0.843025 -0.826668 -0.794579 -0.786465 -0.738318 -0.716429 -0.689538 -0.688322 -0.683671 -0.647314 -0.624479 -0.610493 -0.581077 -0.564366 -0.560913 -0.552028 -0.542824 -0.521962 -0.499574 -0.484145 -0.481545 -0.458146 -0.449068 -0.440763 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15.955682 15.956104 15.952377 15.956896 15.952083 15.954801 15.954626 15.955764 15.954020 15.955652 15.955826 15.955774 15.954729 15.954581 15.954600 15.956124 15.954291 1.799061 2.205178 2.214874 2.105364 2.018045 1.601684 1.494498 1.659253 1.775935 1.611497 1.601737 1.642610 1.677778 1.639277 1.755729 1.738920 1.438062 1.473268 1.510220 1.558762 1.554918 1.545416 1.330724 1.153574 1.328210 1.498269 1.212655 1.344833 1.375430 1.477396 1.462260 1.397204 1.381672 1.378794 1.202242 1.235240 1.297200 1.374315 2.105002 1.624483 1.105064 1.074171 1.380090 1.381585 1.385907 1.467847 1.687369 1.871303 1.544853 1.165981 1.182040 1.183306 1.358297 1.986974 1.922273 2.262778 1.930650 1.635345 1.474968 1.441370 1.435591 1.585132 2.051012 1.386251 1.825191 1.601741 1.396678 2.069745 1.304479 1.501865 1.612224 1.551779 1.561899 1.184904 1.183655 1.294171 1.332297 1.440023 1.607822 1.531959 1.325122 1.476548 1.452003 1.839204 1.853008 1.340013 1.146729 1.229180 1.574415 1.532866 1.496021 1.178609 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2.789030 3.756713 3.600145 3.776586 2.977955 3.208658 3.787396 3.691858 5.161160 57.409108 57.407111 57.406377 57.398771 57.397645 57.411548 57.406349 57.406602 57.404276 57.401106 57.403050 57.393838 57.397852 57.398704 57.398415 57.390803 57.383246 57.380178 80.072899 80.072893 80.070075 80.069152 105.842702 9.825023348616D+02 PT2837.600S 2018-02-15T01:18:13.000+01:00 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 N N N N 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 -0.193457 -0.157878 -0.366299 -0.105425 -0.007536 -0.374297 0.510086 0.394036 0.157105 0.027792 -0.187134 -0.430604 -0.393979 -0.360892 -0.397903 -0.013358 -0.212873 -0.235887 -0.244920 -0.261316 -0.240454 -0.242300 -0.249105 0.273812 0.253273 0.258976 0.265767 0.252246 0.259539 0.338017 0.272749 0.232851 0.234306 0.235759 0.235862 0.236388 0.237055 0.00000 -10.00169 -9.99224 -9.99024 -9.98954 -9.97526 -9.96159 -9.93395 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22.71161 22.76829 22.76974 31.43878 31.48541 31.51860 31.55312 41.57593 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 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0.08994 0.20438 1.17436 0.81401 0.74977 0.56444 0.93833 0.88398 0.79740 0.21556 0.04686 0.19721 1.17448 0.81406 0.78648 0.24884 0.85701 0.77464 0.87728 0.07552 0.17314 0.22891 1.17439 0.81422 0.77785 0.43397 0.85461 0.81471 0.89964 0.13208 0.20110 0.11332 1.17441 0.81413 0.75497 0.53134 0.81814 0.87405 0.91262 0.12476 0.10968 0.11750 1.17441 0.81412 0.75482 0.53528 0.93571 0.88185 0.78781 0.15377 0.01710 0.18470 1.17441 0.81413 0.75491 0.53584 0.82884 0.86964 0.90788 0.20395 0.06942 0.08901 1.17441 0.81411 0.75497 0.53612 0.91808 0.89453 0.79211 0.00656 0.12193 0.22651 1.17443 0.81415 0.75609 0.54259 0.82520 0.88525 0.88992 0.17977 0.16717 0.00390 1.17442 0.81415 0.75568 0.54017 0.91148 0.90031 0.79027 0.01080 0.14714 0.19997 0.50588 0.21767 0.51307 0.22980 0.51381 0.23302 0.51476 0.22688 0.51542 0.23808 0.51577 0.23269 0.48194 0.17458 0.51019 0.21872 0.51562 0.25418 0.51583 0.25374 0.51565 0.25229 0.51560 0.25189 0.51539 0.25100 0.51542 0.25068 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 N N N N 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 -0.242090 -0.147803 -0.368155 -0.102800 -0.006140 -0.347048 0.491856 0.383240 0.161317 0.054934 -0.204408 -0.417692 -0.389145 -0.366933 -0.381928 -0.010358 -0.215902 -0.231610 -0.239561 -0.248015 -0.239335 -0.238468 -0.244392 0.276448 0.257125 0.253177 0.258355 0.246509 0.251549 0.343472 0.271086 0.230202 0.230431 0.232059 0.232516 0.233607 0.233900 0.00000 1.15355042e+00 -4.55570364e-01 2.01867020e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9320 -1.1579 5.1309 6.0220 -122.5307 -124.1083 -142.5717 5.4418 -27.2082 14.3484 7.2062 5.6286 -12.8348 5.4418 -27.2082 14.3484 -17.4363 -13.9731 79.8482 40.7184 -2.8503 112.1205 30.5563 0.1551 -0.3201 -27.1190 -4524.0252 -2995.1413 -1550.7673 289.8040 -635.7812 348.7181 -172.0858 -271.8956 -276.3955 -1204.4404 -1153.9200 -760.8500 27.3248 -70.1407 183.4481 0 -987.2547808 4.54E-9 1.969E-4 5.3576224,4.1847519,-9.5423743,4.0458687,-20.22861,10.6677004 C01 [X(C18H14N4O1)] 1.1535504 -0.4555704 2.0186702 @ 0.000205331 0.000545101 0.000210588 -0.000087674 0.000037892 -0.000323472 0.000156623 0.000189413 0.000027556 -0.000040089 -0.000072456 -0.000230467 -0.000167287 0.000463126 0.000055209 0.000118836 -0.000104549 0.000152213 -0.000024641 -0.000015975 -0.000000893 -0.000070981 0.000033875 -0.000079141 0.000172806 0.000167425 0.000073726 0.000005333 0.000202563 0.000338520 0.000333917 0.000114803 0.000407906 -0.000039433 -0.000021249 0.000019612 0.000048945 0.000004490 0.000005254 0.000023119 -0.000025430 -0.000023098 -0.000009181 0.000076964 0.000023502 -0.000332207 -0.001521295 -0.000586345 -0.000178994 -0.000026056 0.000070985 -0.000038074 -0.000002058 0.000026325 0.000039522 0.000027460 0.000035765 0.000007943 0.000011860 -0.000031634 -0.000022250 -0.000033592 0.000001689 0.000021779 0.000034841 -0.000025655 -0.000010018 -0.000038757 -0.000013891 0.000019862 0.000041110 -0.000090137 -0.000058314 -0.000090852 -0.000013923 -0.000002116 -0.000010914 0.000024213 0.000013951 -0.000007849 0.000018109 -0.000013933 -0.000011219 -0.000026757 -0.000035555 0.000015759 -0.000007429 -0.000070799 0.000038633 -0.000011885 -0.000004573 -0.000014989 -0.000000366 -0.000003270 0.000001813 0.000014408 0.000015115 -0.000004813 0.000003741 0.000012342 0.000004116 -0.000017814 -0.000012985 -0.000004217 -0.000011065 0.000021241 0.000006929 0.000002523 0.000005708 -0.000011901 -0.000017872 288.2187999999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253718 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26880.inp" -scrdir="/scratch/" chk=000253718-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 000253718 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001554 0.000203 0.067453 0.028377 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.621726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.6403641066 258 608 258 79 79 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 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183112 0.000000 3.109737 3.540638 0.000000 4.735170 2.498798 2.277618 0.000000 2.380680 2.436028 3.777849 4.178668 0.000000 5.686284 1.506126 4.710529 3.008783 3.813802 0.000000 6.299578 2.486509 5.438677 3.805148 4.412942 1.534883 0.000000 6.467825 2.522837 5.831809 4.222826 4.392037 1.538079 2.607330 0.000000 3.695536 1.390556 2.213999 1.392496 2.796090 2.511587 3.385471 3.669065 0.000000 2.414050 2.422602 1.398654 2.323036 2.407912 3.803877 4.560618 4.841391 1.406243 0.000000 3.573731 1.398949 4.063082 3.697960 1.325293 2.566935 3.231678 3.116692 2.357857 2.695164 0.000000 6.859668 3.356720 5.512455 3.766055 5.319374 2.542151 1.416555 3.787830 3.778720 4.937627 4.293605 0.000000 7.805858 3.813150 7.155601 5.384617 5.636370 2.561474 3.008548 1.418244 4.968543 6.192326 4.333504 4.083582 0.000000 6.695350 3.290820 6.426258 5.069979 4.605230 2.583524 1.418027 3.131050 4.400735 5.375438 3.483734 2.442985 3.214424 0.000000 6.217526 2.909540 5.840552 4.562392 4.272428 2.574566 3.885352 1.418420 3.900416 4.837840 3.221432 5.060171 2.439074 4.350203 0.000000 1.267364 2.915835 2.608111 3.712840 1.439529 4.419096 5.080891 5.236899 2.527986 1.457934 2.412105 5.697337 6.574123 5.551540 5.086774 0.000000 4.410497 3.525462 1.386381 1.356580 4.573184 4.306829 5.035255 5.491421 2.162757 2.246457 4.466899 4.890666 6.708751 6.231463 5.663584 3.684617 0.000000 7.710922 4.574199 6.540278 4.999594 6.227223 3.850927 2.457890 4.981358 4.990025 5.995377 5.296803 1.413058 5.051813 2.824508 6.308283 6.633895 5.985124 0.000000 8.745941 4.965863 8.259263 6.555066 6.553684 3.863936 4.408819 2.459758 6.121159 7.276930 5.321049 5.481867 1.412245 4.448467 2.818213 7.560546 7.845634 6.397223 0.000000 7.559238 4.521548 7.322797 6.040026 5.623355 3.875346 2.455351 4.499905 5.471998 6.355961 4.658782 2.820669 4.378472 1.411017 5.751737 6.503399 7.119577 2.445031 5.537075 0.000000 7.361423 4.310390 7.150489 5.899646 5.422964 3.872828 5.047575 2.460054 5.291210 6.165051 4.460036 6.243730 2.818841 5.325695 1.412005 6.308520 6.974234 7.429429 2.439455 6.674411 0.000000 8.033224 5.054360 7.377935 6.015621 6.361637 4.375252 2.841599 5.273232 5.724533 6.632512 5.451700 2.448170 5.177716 2.450128 6.601876 6.996987 7.017870 1.413317 6.424638 1.414922 7.618203 0.000000 8.556509 5.172849 8.264768 6.781860 6.468226 4.384439 5.265940 2.849760 6.262916 7.272565 5.378985 6.427034 2.450878 5.372707 2.450486 7.452503 7.969026 7.474569 1.413038 6.588984 1.413214 7.548495 0.000000 6.059041 2.066593 4.493147 2.435000 4.501184 1.107875 2.144767 2.147419 2.485449 3.888510 3.385115 2.579440 3.039322 3.446574 3.017953 4.813956 3.790004 3.987796 4.277583 4.594593 4.263967 4.813697 4.781017 0.000000 4.459958 2.106217 5.151769 4.586436 2.082786 2.715583 3.196502 2.848109 3.329032 3.789440 1.094608 4.467134 3.840607 3.057860 3.015632 3.398103 5.480965 5.364979 4.712219 4.257780 4.064879 5.281811 4.810239 3.729321 0.000000 6.873278 3.454363 5.051280 3.121454 5.583146 2.722788 2.175121 4.043530 3.521632 4.724819 4.623033 1.096874 4.476681 3.435585 5.193972 5.725589 4.208165 2.180303 5.845445 3.917471 6.412468 3.442480 6.695063 2.306426 4.988961 0.000000 8.246664 4.163714 7.459230 5.576381 6.091183 2.759958 2.648434 2.179847 5.270346 6.548493 4.768105 3.514833 1.094971 2.771741 3.434327 6.998428 6.926516 4.283435 2.172318 3.698358 3.913759 4.363808 3.438821 3.175524 4.294279 4.023569 0.000000 6.609244 3.363486 6.725880 5.515555 4.340464 2.803960 2.184021 2.882081 4.653892 5.535690 3.219841 3.439867 2.952331 1.096357 3.896201 5.494876 6.669833 3.920760 3.980219 2.171872 4.720438 3.439644 4.761254 3.831169 2.487394 4.345359 2.792838 0.000000 5.327650 2.558996 5.022881 4.068140 3.616173 2.786442 4.222155 2.183316 3.306457 4.038196 2.794826 5.320761 3.436421 4.800474 1.095241 4.257954 4.996624 6.621203 3.913297 6.207481 2.168907 7.000370 3.436585 3.141896 2.899859 5.346583 4.346958 4.400953 0.000000 3.031611 4.478735 1.020289 3.261647 4.310486 5.709322 6.401978 6.802810 3.201139 2.146297 4.828912 6.445728 8.144771 7.331841 6.731549 2.956567 2.170314 7.397897 9.225084 8.177155 8.005094 8.211512 9.171182 5.513081 5.922969 5.986480 8.464174 7.611041 5.850520 0.000000 5.290834 4.548050 2.181145 2.165426 5.648692 5.170311 5.841432 6.343355 3.218360 3.287508 5.545972 5.503969 7.491582 7.103313 6.531704 4.691813 1.086801 6.530201 8.614424 7.922408 7.795805 7.676346 8.757045 4.500509 6.546597 4.676417 7.661112 7.615221 5.893560 2.615259 0.000000 8.330844 5.394943 6.899338 5.382595 7.061834 4.718027 3.447564 5.907539 5.595229 6.552816 6.205321 2.176656 5.973192 3.919989 7.221026 7.307065 6.237090 1.095491 7.306490 3.439733 8.357842 2.179698 8.402169 4.660618 6.371898 2.508186 5.172868 5.016239 7.493778 7.704338 6.622143 0.000000 9.770769 5.933338 9.256926 7.469214 7.538600 4.732687 5.035038 3.447688 7.095949 8.287310 6.289507 5.997923 2.173336 4.936232 3.913812 8.578282 8.787113 6.748719 1.095636 5.826153 3.434975 6.676473 2.179076 5.108352 5.620209 6.414759 2.493543 4.512658 5.008889 10.236506 9.521189 7.617456 0.000000 8.080736 5.316818 8.179419 7.029148 6.095886 4.754962 3.445376 5.177153 6.347160 7.132474 5.217921 3.916183 4.940493 2.173962 6.343162 7.096403 8.083843 3.438779 5.929412 1.095520 7.138063 2.180012 6.962998 5.567443 4.655337 5.012970 4.297673 2.495041 6.837178 8.997234 8.924251 4.346919 6.117428 0.000000 7.465736 4.936565 7.433347 6.422491 5.718449 4.745253 6.008678 3.447752 5.786043 6.484865 4.954808 7.202841 3.914315 6.295168 2.172968 6.530716 7.362779 8.423625 3.435037 7.659636 1.095505 8.626590 2.179460 5.087933 4.632299 7.316122 5.009240 5.641445 2.488070 8.206170 8.168618 9.346179 4.344819 8.095708 0.000000 8.855189 6.109232 8.266225 6.991124 7.271006 5.470705 3.937182 6.341835 6.730445 7.565813 6.438812 3.442157 6.161827 3.442622 7.673234 7.885724 7.923549 2.180860 7.348991 2.181456 8.654418 1.095585 8.518615 5.886394 6.246356 4.349325 5.291042 4.342763 8.083019 9.051919 8.532989 2.514238 7.503317 2.512765 9.669392 0.000000 9.464416 6.238149 9.263829 7.820276 7.402863 5.479624 6.331947 3.945192 7.311044 8.278251 6.373753 7.482968 3.444531 6.363784 3.444002 8.405423 8.981374 8.492739 2.181887 7.524526 2.181721 8.514726 1.095441 5.848609 5.762987 7.752688 4.343641 5.699894 4.340363 10.147949 9.749156 9.415118 2.515363 7.817041 2.515486 9.450083 0.000000 C18H14N4O 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 0 288.2187999999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,17,11,7,8,10,6,9,16,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.2,21.2,23.1/rA:37O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s2s4;s3s9;s2s5;s7;s8;s7;s8;s1s5s10;s3s4;s12;s13;s14;s15;s18s20;s19s21;s6;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196825 0.2161150 0.1625715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 12282 LenP2D= 39607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -986.915664835276 -986.162907895603 0.752756939673 -986.921579600118 -0.758671704515 -987.221806809393 -0.300227209275 -987.229323868447 -0.007517059053 -987.251860847993 -0.022536979546 -987.253827437756 -0.001966589763 -987.254354209703 -0.000526771947 -987.254594393338 -0.000240183635 -987.254730977881 -0.000136584544 -987.254746368908 -0.000015391027 -987.254749765112 -0.000003396203 -987.254764526229 -0.000014761118 -987.254764816208 -0.000000289979 -987.254764845493 -0.000000029285 -987.254765117740 -0.000000272248 -987.254765195835 -0.000000078094 -987.254765197925 -0.000000002090 -987.254765198113 -0.000000000188 -987.254765198127 -0.000000000015 -987.254765198155 -0.000000000027 -987.254765198 21 9.825024691477e+02 -5.862058997479e+03 2.109661399026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862080. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 5.29D+02 1.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.62D+02 2.79D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 9.05D-01 6.86D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.84D-04 2.73D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.36D-07 3.26D-05. 17 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.27D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.92D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.306 -5.205 217.561 -8.649 -16.815 178.439 491.211 -30.624 387.794 10.917 -61.478 397.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4147.500S 2018-02-15T01:35:40.000+01:00 -18.73074 -14.08453 -14.08031 -14.02451 -14.00057 -10.00168 -9.99223 -9.99023 -9.98953 -9.97526 -9.96158 -9.93395 -9.93129 -9.91927 -9.91910 -9.91877 -9.91862 -9.91774 -9.91768 -9.91763 -9.91721 -9.91704 -9.91631 -0.97802 -0.93789 -0.92613 -0.84302 -0.82666 -0.79458 -0.78647 -0.73832 -0.71643 -0.68954 -0.68832 -0.68367 -0.64731 -0.62448 -0.61049 -0.58107 -0.56436 -0.56091 -0.55203 -0.54282 -0.52196 -0.49957 -0.48414 -0.48155 -0.45815 -0.44907 -0.44076 -0.42896 -0.42453 -0.42197 -0.41091 -0.40732 -0.40326 -0.39037 -0.38664 -0.38311 -0.37453 -0.36598 -0.34684 -0.34406 -0.33522 -0.33149 -0.32377 -0.31641 -0.30994 -0.30580 -0.27897 -0.26164 -0.25791 -0.24210 -0.24000 -0.23705 -0.23368 -0.22178 -0.20559 -0.19534 -0.07963 -0.05953 -0.05756 -0.05450 -0.05102 -0.03967 -0.01907 0.04119 0.06514 0.07159 0.07519 0.08078 0.08359 0.08767 0.09462 0.10464 0.11388 0.11958 0.12415 0.12849 0.12984 0.13525 0.13868 0.14264 0.14723 0.14940 0.16723 0.16934 0.17353 0.18777 0.18885 0.20273 0.20722 0.21079 0.21664 0.22178 0.22997 0.23995 0.24445 0.24783 0.25245 0.26343 0.26570 0.26913 0.27650 0.27997 0.28363 0.28890 0.29166 0.29711 0.30218 0.31074 0.31372 0.31719 0.32362 0.33288 0.33630 0.34514 0.34719 0.35891 0.36009 0.36217 0.36497 0.37214 0.37782 0.38180 0.38434 0.39292 0.39827 0.40290 0.40804 0.40911 0.41453 0.41946 0.42207 0.43138 0.43604 0.44076 0.45212 0.46046 0.47031 0.47453 0.48692 0.49428 0.50234 0.51728 0.52186 0.52265 0.54334 0.55220 0.55762 0.56681 0.56959 0.58335 0.59554 0.60600 0.61619 0.61752 0.62118 0.64663 0.64928 0.66139 0.67038 0.67674 0.69147 0.70403 0.70817 0.71768 0.73082 0.74214 0.75446 0.78184 0.79616 0.80806 0.81777 0.83515 0.84845 0.85995 0.87060 0.88290 0.89820 0.90177 0.90497 0.91210 0.92745 0.94029 0.95821 0.97137 0.97670 1.00511 1.00800 1.01697 1.05277 1.06665 1.07700 1.09602 1.10911 1.11655 1.12642 1.15191 1.17318 1.18093 1.19823 1.22055 1.27472 1.28681 1.33119 1.35729 1.38793 1.42056 1.42462 1.47381 1.49618 1.52821 1.58149 1.73006 22.27562 22.35961 22.37648 22.43061 22.47968 22.53277 22.54095 22.54654 22.55361 22.56434 22.62571 22.63623 22.67051 22.68003 22.68981 22.71161 22.76829 22.76975 31.43878 31.48541 31.51860 31.55313 41.57594 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 N N N N 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 -0.242118 -0.147819 -0.368184 -0.102810 -0.006215 -0.347490 0.492229 0.383389 0.161363 0.055018 -0.204212 -0.417709 -0.389256 -0.367110 -0.382010 -0.010407 -0.215899 -0.231556 -0.239586 -0.248055 -0.239310 -0.238425 -0.244411 0.276534 0.257126 0.253246 0.258325 0.246489 0.251607 0.343477 0.271052 0.230199 0.230459 0.232079 0.232500 0.233579 0.233910 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 O N N N N C C C C C C C C C C C C C C C C C C -0.242118 -0.147819 -0.024708 -0.102810 -0.006215 -0.070955 0.492229 0.383389 0.161363 0.055018 0.052914 -0.164463 -0.130931 -0.120621 -0.130403 -0.010407 0.055152 -0.001358 -0.009127 -0.015976 -0.006809 -0.004846 -0.010501 0.00000 -1.21337589e+00 6.98385862e-01 -1.91130662e+00 2.53306069e+02 -5.20502596e+00 2.17560703e+02 -8.64911069e+00 -1.68154441e+01 1.78439313e+02 -11.8223 -7.1835 -1.6727 0.0007 0.0008 0.0009 7.4813 34.1173 41.8592 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 -7.0731 34.0776 41.8321 52.7180 73.7228 81.4103 128.0053 176.0318 177.7378 201.8200 220.7165 242.3429 260.1066 292.5436 310.6812 365.3115 403.8169 409.6442 449.7705 477.0242 516.4018 535.4164 538.8987 601.4759 612.0617 616.2165 616.9873 618.2096 639.4218 673.1892 699.6848 701.5814 708.6575 712.0374 732.7903 760.1982 771.3648 811.1285 814.0629 830.2527 855.8226 862.4213 867.4744 904.8034 912.7612 933.9719 939.2879 965.9750 981.8144 987.4140 990.9090 992.1941 999.9275 1001.5858 1025.7237 1029.3687 1035.4865 1084.2297 1088.3866 1093.8999 1160.6976 1172.4143 1175.2052 1175.3601 1186.4819 1192.9186 1197.7407 1221.2039 1250.9572 1271.2889 1315.2447 1325.0952 1339.1350 1347.2825 1368.5876 1374.9572 1382.2619 1389.3096 1408.8798 1436.8359 1445.9166 1465.4203 1483.3241 1485.1114 1504.1972 1573.8561 1590.6754 1595.3114 1612.1051 1614.0411 1616.2317 3001.7429 3123.9868 3125.5113 3127.9704 3135.0651 3138.3456 3147.3330 3149.6483 3152.2463 3154.8623 3166.4472 3168.5290 3249.7717 3585.0384 4.8274 5.5143 6.2292 4.5024 5.3169 4.4828 7.4425 5.8056 7.5073 5.6245 5.1481 5.2115 5.0983 6.3901 6.0754 6.1083 2.8400 2.8630 4.0683 4.0127 4.7709 4.8847 7.9017 7.0871 5.6210 5.5832 6.3906 4.6345 6.0380 4.6936 3.5238 1.3114 2.1371 1.8857 2.2102 2.2064 7.6982 3.2013 1.5317 3.6615 1.2652 1.2471 3.9596 1.4442 7.3666 1.5010 1.4822 7.3766 1.4462 1.4119 6.1963 4.8232 1.3231 1.3112 2.9687 2.3510 2.8958 1.6372 1.6264 1.7022 2.6275 2.5861 1.0964 1.1576 3.1479 1.1260 1.1459 2.4126 2.6304 1.5949 3.0323 1.4581 1.7351 1.5684 1.6783 3.4618 5.0498 2.9750 2.9774 2.2295 2.1195 7.8777 2.2230 2.2436 4.9431 8.2159 6.0379 6.1483 6.0156 6.4671 9.8001 1.0831 1.0858 1.0884 1.0847 1.0876 1.0915 1.0920 1.0956 1.0921 1.0959 1.1015 1.1015 1.0993 1.0825 0.0001 0.0038 0.0064 0.0074 0.0170 0.0175 0.0718 0.1060 0.1397 0.1350 0.1478 0.1803 0.2032 0.3222 0.3455 0.4803 0.2729 0.2831 0.4849 0.5380 0.7496 0.8250 1.3520 1.5106 1.2407 1.2491 1.4333 1.0436 1.4545 1.2532 1.0164 0.3803 0.6323 0.5633 0.6993 0.7513 2.6987 1.2409 0.5980 1.4871 0.5460 0.5465 1.7556 0.6966 3.6160 0.7714 0.7705 4.0554 0.8214 0.8110 3.5847 2.7976 0.7794 0.7750 1.8402 1.4677 1.8294 1.1340 1.1351 1.2001 2.0856 2.0944 0.8921 0.9422 2.6109 0.9441 0.9686 2.1199 2.4253 1.5187 3.0905 1.5084 1.8333 1.6774 1.8521 3.8560 5.6847 3.3833 3.4821 2.7119 2.6107 9.9673 2.8817 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