Gaussian 09 GINC-KIMIK2031 CBGUSER 000246627 EM64L-G09RevD.01 29-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 246.19869999999986 0 1 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14215.inp" -scrdir="/scratch/" chk=000246627.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 000246627 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 16 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 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 9 9 36 37 4 5 7 21 6 9 22 8 23 24 10 11 25 26 27 13 14 12 15 16 28 17 29 18 30 19 31 32 33 34 17 35 38 20 39 20 40 41 1.2188 1.4 1.01 1.0057 1.5566 1.5464 1.5301 1.1199 1.512 1.5305 1.1265 1.5041 1.1059 1.1143 1.4088 1.4054 1.094 1.0981 1.0968 1.4029 1.4049 1.4063 1.4958 1.3943 1.0919 1.3944 1.0889 1.3982 1.0872 1.396 1.0905 1.1004 1.1019 1.0984 1.3993 1.0885 1.0888 1.3977 1.0883 1.3995 1.0887 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 36 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 23 4 4 10 3 3 3 25 25 26 5 5 13 1 1 2 6 6 12 6 6 16 10 10 17 8 8 18 8 8 19 10 10 10 32 32 33 11 11 17 12 12 16 13 13 20 14 14 20 18 18 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 37 37 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 22 22 3 3 6 6 22 22 3 3 23 23 24 24 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 6 6 15 15 6 6 6 12 12 12 6 6 28 28 10 10 29 29 8 8 30 30 8 8 31 31 11 11 35 35 13 13 39 39 14 14 40 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 1 4 1 4 6 9 22 6 9 22 6 9 22 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 1 2 1 2 1 2 13 14 13 14 13 14 12 15 12 15 16 28 16 28 18 30 18 30 19 31 19 31 17 29 17 29 32 33 34 32 33 34 17 35 17 35 16 38 16 38 20 39 20 39 20 40 20 40 12 38 12 38 19 41 19 41 18 41 18 41 8.404 -174.1789 166.118 -16.465 -173.6491 64.6897 -53.307 -50.9948 -172.6561 69.3472 68.2991 -53.3621 -171.3589 -168.4568 67.8434 -48.114 69.0206 -54.6792 -170.6366 -50.5629 -174.2627 69.7799 -58.1128 -178.1317 62.6136 64.1819 -55.837 -175.0917 -176.741 63.24 -56.0146 114.875 -65.2931 -121.96 57.8719 -4.167 175.6649 7.3496 -169.8857 -116.2185 66.5462 124.9753 -52.2601 -103.2722 76.9521 20.0865 -159.6892 135.9556 -43.8201 179.7266 -0.6644 -0.1044 179.5046 -179.7259 0.3732 0.1096 -179.7912 -179.7704 0.2176 0.0058 179.9939 179.8325 0.0187 0.0541 -179.7597 0.0399 179.8265 -179.5858 0.2008 -114.0117 5.6004 126.5922 65.601 -174.7868 -53.795 -0.0482 -179.9579 179.8525 -0.0573 0.0217 179.9318 -179.7645 0.1456 -0.0667 179.9071 179.9453 -0.081 -0.0536 -179.9548 179.7593 -0.1419 -0.0179 -179.928 179.8918 -0.0183 0.0673 179.9815 -179.9064 0.0078 -0.0072 -179.9213 179.8939 -0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11779 LenP2D= 37797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00174 0.00263 0.00337 0.00434 0.00566 0.00710 0.01428 0.01526 0.01574 0.01637 0.01722 0.02010 0.02049 0.02064 0.02084 0.02089 0.02099 0.02104 0.02108 0.02113 0.02117 0.02123 0.02126 0.02138 0.02147 0.02156 0.03407 0.03915 0.04080 0.04741 0.04979 0.05044 0.05372 0.05462 0.05593 0.05656 0.06432 0.07094 0.07235 0.09296 0.12820 0.15632 0.15842 0.15893 0.15975 0.15987 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16019 0.16035 0.16083 0.16167 0.16233 0.16334 0.17363 0.17723 0.21496 0.21992 0.21998 0.22005 0.22580 0.22847 0.23494 0.24480 0.24573 0.24753 0.25331 0.25738 0.27124 0.28787 0.29457 0.29961 0.30428 0.31582 0.31743 0.31855 0.32323 0.32932 0.33069 0.33431 0.33763 0.33893 0.33896 0.34167 0.34247 0.34545 0.34707 0.34886 0.34961 0.34978 0.34996 0.35027 0.35078 0.35169 0.35691 0.41421 0.41560 0.41638 0.42895 0.43839 0.45180 0.45451 0.45788 0.45854 0.45973 0.46232 0.46403 0.46667 0.47539 0.50187 0.86074 RFO step: Lambda=-4.57228500D-08. 1 2 3 0.00167450 0.00000177 0.00000000 0.00000070 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.39614 2.61584 1.92789 1.92458 2.95547 2.95109 2.91694 2.09302 2.90626 2.92706 2.09317 2.87625 2.09558 2.09132 2.69900 2.68245 2.09466 2.08650 2.08552 2.67913 2.68531 2.68185 2.87670 2.66538 2.07171 2.66829 2.07308 2.67288 2.07377 2.66807 2.07398 2.09008 2.09331 2.08487 2.66966 2.07042 2.07076 2.67111 2.07158 2.67500 2.07155 2.07109 2.07052 2.12818 2.08048 1.92498 1.95632 1.86175 1.93601 1.87771 1.90378 1.97133 1.91943 1.88081 1.89573 1.90750 1.88731 1.97407 1.89728 1.89595 1.92089 1.89814 1.87483 2.12855 2.07105 2.08347 1.93883 1.92315 1.94746 1.87754 1.88656 1.88803 2.12400 2.09183 2.06734 2.12070 2.15140 2.01092 2.07019 2.13586 2.07711 2.11641 2.07353 2.09314 2.12366 2.07458 2.08495 2.11098 2.08244 2.08976 2.10822 2.07843 2.09650 1.95242 1.96172 1.92982 1.86874 1.87685 1.86991 2.08755 2.09470 2.10093 2.08509 2.09538 2.10271 2.09581 2.09273 2.09464 2.09843 2.09161 2.09314 2.08557 2.09900 2.09860 0.05113 -3.07103 3.09585 -0.02631 -3.07440 1.08787 -0.96565 -0.90800 -3.02891 1.20075 1.17461 -0.94630 -2.99982 -2.90682 1.23732 -0.79766 1.19830 -0.94075 -2.97572 -0.88261 -3.02166 1.22656 -1.07775 3.12645 1.02875 1.08249 -0.99649 -3.09419 -3.13551 1.06869 -1.02901 1.94914 -1.17659 -2.19980 0.95765 -0.14435 3.01310 0.61508 -2.54633 -1.55037 1.57140 2.66457 -0.49684 -1.90163 1.23416 0.22422 -2.92318 2.27364 -0.87376 -3.12455 0.00758 0.00107 3.13320 3.12464 -0.03286 -0.00151 3.12418 3.13299 -0.01101 -0.00288 3.13631 -3.13361 0.01703 0.00237 -3.13018 0.00043 3.13918 -3.13202 0.00672 -1.03434 1.06875 -3.12570 2.09775 -2.08234 0.00639 0.00042 3.13944 -3.12509 0.01392 -0.00152 3.14106 -3.14025 0.00233 0.00100 3.14034 -3.13818 0.00116 0.00001 -3.13693 3.13247 -0.00447 0.00109 -3.14150 -3.13792 0.00268 0.00143 3.13906 -3.13791 -0.00027 -0.00193 -3.13957 3.13501 -0.00263 0.00007 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00004 -0.00010 -0.00011 -0.00025 -0.00020 -0.00024 0.00010 0.00006 0.00023 0.00009 -0.00007 -0.00020 -0.00006 -0.00009 0.00004 0.00002 -0.00063 -0.00059 -0.00067 -0.00074 -0.00070 -0.00077 -0.00006 -0.00008 0.00009 0.00007 -0.00010 0.00005 -0.00008 0.00007 -0.00007 -0.00008 -0.00002 -0.00003 0.00000 -0.00005 0.00013 0.00008 0.00017 0.00001 0.00018 0.00003 -0.00001 0.00004 0.00000 0.00005 0.00004 0.00000 0.00009 0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00019 -0.00001 -0.00001 0.00001 0.00003 -0.00019 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00009 0.00003 0.00006 -0.00006 0.00001 0.00008 -0.00010 0.00001 -0.00018 -0.00002 0.00002 0.00010 -0.00007 0.00016 -0.00006 0.00004 -0.00013 0.00000 0.00002 0.00014 -0.00018 0.00013 0.00004 -0.00004 0.00003 -0.00004 -0.00004 0.00007 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00007 0.00013 0.00001 -0.00007 0.00005 -0.00005 -0.00003 0.00008 -0.00004 -0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00002 -0.00007 0.00001 0.00003 0.00004 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00030 -0.00039 0.00046 0.00037 -0.00109 -0.00108 -0.00128 -0.00099 -0.00098 -0.00117 -0.00101 -0.00100 -0.00120 -0.00152 -0.00150 -0.00162 -0.00154 -0.00152 -0.00164 -0.00153 -0.00151 -0.00163 -0.00082 -0.00076 -0.00078 -0.00072 -0.00067 -0.00069 -0.00079 -0.00074 -0.00076 -0.00015 -0.00018 -0.00022 -0.00026 -0.00001 -0.00004 0.00183 0.00193 0.00200 0.00210 0.00194 0.00204 0.00151 0.00124 0.00152 0.00124 0.00170 0.00142 0.00018 -0.00002 0.00022 0.00002 -0.00012 -0.00024 -0.00015 -0.00028 -0.00019 -0.00022 0.00008 0.00006 0.00022 0.00016 -0.00004 -0.00011 -0.00011 -0.00003 0.00008 0.00016 -0.00111 -0.00113 -0.00115 -0.00130 -0.00133 -0.00134 -0.00003 -0.00003 0.00010 0.00010 -0.00007 0.00002 -0.00015 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00003 0.00014 0.00005 0.00014 0.00005 0.00000 0.00004 0.00000 0.00004 0.00004 0.00000 0.00006 0.00002 2.39619 2.61583 1.92791 1.92458 2.95567 2.95109 2.91693 2.09302 2.90629 2.92686 2.09314 2.87622 2.09557 2.09131 2.69899 2.68241 2.09467 2.08650 2.08551 2.67913 2.68531 2.68186 2.87668 2.66537 2.07171 2.66829 2.07308 2.67287 2.07378 2.66807 2.07399 2.09011 2.09336 2.08487 2.66967 2.07043 2.07076 2.67111 2.07158 2.67501 2.07155 2.07109 2.07046 2.12827 2.08051 1.92504 1.95625 1.86176 1.93609 1.87760 1.90379 1.97115 1.91941 1.88083 1.89583 1.90744 1.88747 1.97401 1.89732 1.89582 1.92089 1.89816 1.87496 2.12838 2.07118 2.08352 1.93879 1.92318 1.94742 1.87750 1.88663 1.88806 2.12403 2.09182 2.06732 2.12063 2.15133 2.01105 2.07020 2.13579 2.07716 2.11636 2.07350 2.09322 2.12362 2.07456 2.08501 2.11100 2.08243 2.08975 2.10824 2.07848 2.09643 1.95239 1.96165 1.92983 1.86878 1.87690 1.86993 2.08758 2.09470 2.10090 2.08510 2.09541 2.10267 2.09581 2.09272 2.09466 2.09842 2.09163 2.09313 2.08557 2.09901 2.09859 0.05083 -3.07142 3.09631 -0.02594 -3.07549 1.08679 -0.96693 -0.90899 -3.02989 1.19958 1.17360 -0.94730 -3.00102 -2.90834 1.23582 -0.79927 1.19677 -0.94227 -2.97736 -0.88414 -3.02317 1.22492 -1.07857 3.12569 1.02797 1.08177 -0.99716 -3.09488 -3.13631 1.06795 -1.02977 1.94899 -1.17678 -2.20003 0.95739 -0.14436 3.01306 0.61692 -2.54440 -1.54837 1.57350 2.66651 -0.49481 -1.90012 1.23539 0.22574 -2.92194 2.27534 -0.87234 -3.12437 0.00756 0.00129 3.13322 3.12452 -0.03310 -0.00166 3.12390 3.13280 -0.01122 -0.00280 3.13637 -3.13339 0.01718 0.00232 -3.13029 0.00032 3.13915 -3.13194 0.00688 -1.03545 1.06762 -3.12685 2.09645 -2.08367 0.00505 0.00039 3.13940 -3.12500 0.01402 -0.00160 3.14108 -3.14040 0.00227 0.00095 3.14028 -3.13821 0.00113 0.00000 -3.13696 3.13252 -0.00444 0.00123 -3.14145 -3.13778 0.00273 0.00143 3.13910 -3.13791 -0.00024 -0.00189 -3.13957 3.13506 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.007526 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 9 9 36 37 4 5 7 21 6 9 22 8 23 24 10 11 25 26 27 13 14 12 15 16 28 17 29 18 30 19 31 32 33 34 17 35 38 20 39 20 40 41 1.268 1.3842 1.0202 1.0184 1.564 1.5617 1.5436 1.1076 1.5379 1.5489 1.1077 1.522 1.1089 1.1067 1.4282 1.4195 1.1084 1.1041 1.1036 1.4177 1.421 1.4192 1.5223 1.4105 1.0963 1.412 1.097 1.4144 1.0974 1.4119 1.0975 1.106 1.1077 1.1033 1.4127 1.0956 1.0958 1.4135 1.0962 1.4155 1.0962 1.096 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 36 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 23 4 4 10 3 3 3 25 25 26 5 5 13 1 1 2 6 6 12 6 6 16 10 10 17 8 8 18 8 8 19 10 10 10 32 32 33 11 11 17 12 12 16 13 13 20 14 14 20 18 18 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 37 37 5 7 21 7 21 21 6 9 22 9 22 22 8 23 24 23 24 24 10 11 11 25 26 27 26 27 27 13 14 14 2 4 4 12 15 15 16 28 28 17 29 29 18 30 30 19 31 31 32 33 34 33 34 34 17 35 35 16 38 38 20 39 39 20 40 40 19 41 41 118.632 121.936 119.2025 110.2933 112.0887 106.6707 110.925 107.5846 109.0785 112.949 109.9753 107.7625 108.6175 109.2919 108.1349 113.1059 108.706 108.6298 110.0588 108.7555 107.4197 121.9572 118.6626 119.3741 111.0867 110.1883 111.5814 107.5752 108.0918 108.1763 121.6963 119.8529 118.45 121.5071 123.2659 115.2171 118.6129 122.3755 119.0094 121.2614 118.8044 119.9279 121.6767 118.8645 119.4587 120.9505 119.3151 119.7343 120.7923 119.0853 120.1204 111.8654 112.3984 110.5705 107.071 107.5358 107.1378 119.608 120.0174 120.3745 119.4668 120.0566 120.4766 120.0811 119.9045 120.0143 120.2313 119.8403 119.9279 119.4946 120.264 120.241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 37 37 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 22 22 3 3 6 6 22 22 3 3 23 23 24 24 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 6 6 15 15 6 6 6 12 12 12 6 6 28 28 10 10 29 29 8 8 30 30 8 8 31 31 11 11 35 35 13 13 39 39 14 14 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 1 4 1 4 6 9 22 6 9 22 6 9 22 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 1 2 1 2 1 2 13 14 13 14 13 14 12 15 12 15 16 28 16 28 18 30 18 30 19 31 19 31 17 29 17 29 32 33 34 32 33 34 17 35 17 35 16 38 16 38 20 39 20 39 20 40 20 40 12 38 12 38 19 41 19 41 18 41 18 2.9294 -175.9569 177.3789 -1.5073 -176.1501 62.3304 -55.3277 -52.0245 -173.5439 68.7979 67.3003 -54.2191 -171.8773 -166.5485 70.893 -45.7024 68.6576 -53.9008 -170.4962 -50.5697 -173.1282 70.2764 -61.7505 179.1324 58.9429 62.0223 -57.0948 -177.2843 -179.6516 61.2313 -58.9582 111.6773 -67.4139 -126.0395 54.8693 -8.2709 172.6379 35.2418 -145.8939 -88.8298 90.0345 152.6686 -28.4671 -108.9553 70.712 12.8467 -167.4859 130.2698 -50.0628 -179.0234 0.4344 0.0616 179.5193 179.0285 -1.8825 -0.0867 179.0023 179.5071 -0.6306 -0.1648 179.6975 -179.5425 0.9756 0.1356 -179.3463 0.0246 179.8616 -179.4517 0.3852 -59.2634 61.2348 -179.0894 120.1923 -119.3095 0.3663 0.0242 179.8764 -179.0547 0.7976 -0.0873 179.9695 -179.9233 0.1334 0.0575 179.9284 -179.8042 0.0667 0.0007 -179.7328 179.4773 -0.2562 0.0623 -179.9948 -179.7895 0.1535 0.0818 179.8552 -179.789 -0.0156 -0.1106 -179.884 179.6227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262054 0.000000 2.842559 3.816327 0.000000 2.447858 2.474791 1.556647 0.000000 3.051926 4.264263 1.546368 2.543690 0.000000 3.419494 3.002530 2.542687 1.512009 3.893770 0.000000 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3.924734 1.522045 5.150145 3.148773 0.000000 1.267981 1.384244 2.549569 1.548933 3.037446 2.507073 3.930735 4.320033 0.000000 4.604900 4.055085 3.641876 2.594286 4.924824 1.428250 3.609463 6.172560 3.673034 0.000000 3.241325 3.911026 3.201339 2.544484 4.645931 1.419489 3.688937 5.605804 2.993956 2.458405 0.000000 5.584548 5.173398 4.812365 3.878532 6.211386 2.448533 4.619118 7.360467 4.807542 1.419175 2.804166 0.000000 5.609457 6.528370 3.596816 4.972181 2.567904 6.145759 3.650867 1.417732 5.574860 6.980180 6.715377 8.163022 0.000000 4.128854 5.769924 3.238961 4.548265 2.547368 5.642345 3.993973 1.421004 4.624519 6.846107 5.763129 7.920770 2.438995 0.000000 5.355436 4.313562 4.069735 3.057460 5.017657 2.585665 3.890569 6.348572 4.219425 1.522282 3.873655 2.535108 6.952893 7.277194 0.000000 4.543818 5.069698 4.499159 3.856838 5.998480 2.466236 4.689946 6.898514 4.324212 2.852274 1.410456 2.439680 7.941157 7.016078 4.373782 0.000000 5.574596 5.612049 5.172657 4.382123 6.675227 2.845104 5.088878 7.685346 5.083242 2.472320 2.440100 1.411999 8.598091 8.006911 3.849571 1.412721 0.000000 6.639864 7.795229 4.795142 6.251798 3.868139 7.350778 4.758881 2.464383 6.781481 8.229745 7.765502 9.339422 1.414425 2.822358 8.282530 8.937061 9.666809 0.000000 5.441522 7.167854 4.529638 5.916801 3.851473 6.932068 5.025231 2.463088 6.020114 8.113735 6.954521 9.125836 2.819381 1.411880 8.554676 8.122453 9.141892 2.443757 0.000000 6.574029 8.076378 5.180313 6.655523 4.373950 7.697246 5.353389 2.852048 6.974156 8.738831 7.874097 9.779276 2.450046 2.451474 9.006272 9.021865 9.917103 1.413490 1.415549 0.000000 2.571695 4.047286 1.107577 2.160224 2.170388 2.851106 2.174165 2.723028 2.692753 4.114824 2.943077 5.092109 3.913561 2.869816 4.849813 4.219306 5.148721 4.894705 4.103937 4.976445 0.000000 3.304385 2.554640 2.174830 1.107659 2.733299 2.172037 2.868642 4.214028 2.166595 2.669966 3.450812 4.081141 5.060239 5.095199 2.534155 4.634470 4.887122 6.431904 6.456732 7.034732 3.062872 0.000000 4.106748 4.227320 2.186159 2.880381 1.108934 4.263627 2.737037 2.168910 3.560897 4.964396 5.215204 6.319171 2.664237 3.452723 4.718413 6.519947 6.995803 4.072412 4.625082 4.877237 3.080775 2.605480 0.000000 2.678941 3.335589 2.183503 2.672581 1.106681 4.158529 3.499198 2.150476 2.542740 5.234577 4.781994 6.537574 3.326610 2.764462 5.371786 6.187510 6.950731 4.520284 4.120197 4.841533 2.555144 2.872766 1.785853 0.000000 4.995299 5.146226 2.200555 2.855581 2.834155 3.362104 1.108449 3.585882 4.305730 3.600361 4.340167 4.701129 3.826432 4.687077 3.434113 5.292416 5.446467 5.035072 5.715634 5.867141 3.104938 2.705493 2.556117 3.785048 0.000000 4.978910 5.876374 2.185881 3.534273 2.778729 4.035766 1.104131 2.791195 4.728034 4.678081 4.510969 5.597389 3.026244 3.568147 4.955320 5.466516 5.951670 3.925862 4.356191 4.512184 2.520758 3.857518 3.029799 3.821046 1.785183 0.000000 4.670749 5.308189 2.203125 2.838726 3.529540 2.670578 1.103608 4.123845 4.228892 3.114298 3.140917 3.857498 4.671061 4.768186 3.684410 3.891981 4.204602 5.674290 5.752681 6.155168 2.526694 3.271870 3.775760 4.356855 1.790634 1.788092 0.000000 2.575368 3.868827 3.079157 2.713638 4.381708 2.171735 3.861143 5.179213 2.762931 3.446201 1.096301 3.900363 6.402567 5.096508 4.753654 2.175816 3.434537 7.357116 6.249054 7.294601 2.490796 3.778099 5.144924 4.395982 4.676589 4.517200 3.498860 0.000000 6.600524 5.962118 5.700151 4.762524 7.036801 3.440280 5.351351 8.207279 5.739190 2.172706 3.901191 1.097026 8.907398 8.863950 2.712431 3.432006 2.172738 10.101195 10.060682 10.633307 6.079876 4.775179 7.014363 7.402973 5.258985 6.316762 4.595302 4.997386 0.000000 6.043530 6.599187 3.783988 5.005999 2.775442 6.174521 3.608779 2.176631 5.779951 6.813814 6.941730 8.033378 1.097394 3.434366 6.559915 8.142888 8.634716 2.178203 3.916766 3.442228 4.365353 4.866577 2.418267 3.616677 3.458100 3.108998 4.666612 6.790172 8.672516 0.000000 3.290513 5.184796 3.153812 4.224012 2.736134 5.247675 4.205448 2.177155 4.013930 6.564964 5.198966 7.588186 3.432351 1.097504 7.155418 6.456043 7.555261 3.919831 2.180160 3.446224 2.539339 4.926246 3.793751 2.635463 4.998243 4.003967 4.838580 4.401213 8.591531 4.339318 0.000000 5.490413 4.663889 3.659376 3.028078 4.469567 2.920183 3.218155 5.700083 4.394651 2.189686 4.251404 3.279101 6.131449 6.754461 1.106024 4.902181 4.511578 7.446581 7.966041 8.274576 4.571252 2.391847 4.033067 4.999945 2.538054 4.206291 3.188685 5.019454 3.488989 5.646025 6.791537 0.000000 5.155116 3.686008 4.295619 3.066916 5.003990 2.941848 4.442887 6.448833 3.922611 2.197616 4.273468 3.280920 7.114080 7.390482 1.107734 4.919080 4.520396 8.497272 8.727845 9.224182 5.116887 2.327165 4.642534 5.160374 3.963039 5.515210 4.436429 5.039255 3.481737 6.709172 7.217082 1.780360 0.000000 6.401375 5.277349 5.110847 4.144446 6.076509 3.488205 4.754541 7.368848 5.273110 2.171346 4.629500 2.606498 7.888056 8.320605 1.103266 4.848532 4.017934 9.196377 9.568356 9.966958 5.865673 3.628411 5.720393 6.464807 4.229113 5.771845 4.422295 5.603294 2.313643 7.427689 8.222003 1.782079 1.778909 0.000000 4.967559 5.788951 5.215034 4.720524 6.688542 3.455220 5.453029 7.448062 4.995711 3.947867 2.176214 3.436764 8.532934 7.372757 5.469390 1.095621 2.182077 9.421591 8.381281 9.356508 4.733470 5.592120 7.323021 6.833872 6.171721 6.102917 4.642439 2.505544 4.342026 8.842661 6.735068 5.978525 5.995803 5.922157 0.000000 2.543038 1.020197 4.561255 3.418346 4.686314 4.119071 5.919296 5.959863 2.076136 4.947916 4.552985 5.958187 7.182367 6.205733 5.265954 5.643537 6.269567 8.386329 7.562156 8.556575 4.728322 3.566358 5.010187 3.879218 6.121057 6.738882 6.223773 4.368540 6.751119 7.331057 5.513614 5.669457 4.588378 6.184675 6.238608 0.000000 3.235408 1.018446 4.033616 2.638291 4.307075 3.289556 5.091267 5.785576 2.108277 3.734190 4.209700 4.886075 6.819887 6.392428 3.692454 5.263251 5.551418 8.158611 7.801232 8.592391 4.558766 2.324494 4.310541 3.817618 5.029899 6.047233 5.373697 4.411717 5.529757 6.728081 5.928004 4.110426 2.894621 4.581867 6.103364 1.758381 0.000000 6.580480 6.622972 6.230327 5.477901 7.748433 3.940863 6.056772 8.714596 6.140809 3.460068 3.437435 2.178171 9.601330 8.995485 4.713138 2.183314 1.095798 10.629021 10.082107 10.853039 6.159759 5.963471 8.068202 8.037293 6.405169 6.864054 5.104563 4.346038 2.500358 9.638435 8.535192 5.400762 5.406476 4.681788 2.522496 7.228330 6.543932 0.000000 7.671936 8.699145 5.667358 7.105355 4.745454 8.180045 5.433152 3.453806 7.732976 8.948548 8.665814 10.049099 2.179079 3.918578 8.882929 9.800441 10.445329 1.096233 3.439078 2.179418 5.860578 7.183082 4.759233 5.446371 5.561104 4.553653 6.336223 8.327196 10.741884 2.505243 5.016039 7.968901 9.124400 9.734225 10.315844 9.323469 8.987366 11.388269 0.000000 5.755642 7.681333 5.266744 6.577573 4.722671 7.504354 5.846601 3.453076 6.518194 8.760786 7.341936 9.696696 3.915578 2.176084 9.332885 8.448718 9.570893 3.438145 1.096216 2.180328 4.659608 7.224610 5.586943 4.850192 6.630913 5.205677 6.463465 6.523863 10.676975 5.012959 2.508091 8.819616 9.505874 10.354881 8.574719 7.973075 8.405737 10.469501 4.346727 0.000000 7.568483 9.142020 6.239803 7.728456 5.469906 8.726821 6.340258 3.948020 8.030119 9.767839 8.836670 10.766064 3.444662 3.445045 10.056481 9.935998 10.853032 2.181881 2.183490 1.095973 5.980249 8.124678 5.953836 5.915556 6.859145 5.433936 7.088742 8.227018 11.617964 4.348746 4.352309 9.307663 10.302180 10.999522 10.208249 9.592636 9.677839 11.756478 2.514198 2.514439 0.000000 0.6284690 0.1717019 0.1647229 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11741 LenP2D= 37523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.25D-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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.972901016920 -827.033217751279 -0.060316734359 -827.261947463691 -0.228729712412 -826.062071903838 1.199875559853 -827.254399252367 -1.192327348530 -827.387369592258 -0.132970339891 -827.388762010536 -0.001392418278 -827.389129024086 -0.000367013550 -827.389184151145 -0.000055127059 -827.389188731261 -0.000004580116 -827.389323977069 -0.000135245808 -827.389324201841 -0.000000224772 -827.389324241389 -0.000000039548 -827.389324413698 -0.000000172308 -827.389324429138 -0.000000015440 -827.389324429475 -0.000000000337 -827.389324429579 -0.000000000104 -827.389324429572 0.000000000007 -827.389324430 18 8.239527465694e+02 -4.913543639134e+03 1.767601344828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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. 1.45649280e+00 3.33613188e-01 6.72084504e-01 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 8 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 1 1 1 1 1 1 1 -0.050048647 -0.024500892 -0.041703011 -0.001505381 0.007682590 -0.002128840 0.003713729 -0.004846302 -0.001975731 -0.006313691 0.003713890 0.007900765 0.000287099 -0.013962532 0.001665126 -0.000640074 -0.002515916 0.005042419 -0.001666378 0.005897289 -0.007192495 0.005937040 -0.004225818 0.008898147 0.044771157 0.004713340 0.039067734 0.002101582 0.000110347 0.003322629 -0.005014328 -0.003010046 -0.005998759 0.003270032 0.002055203 0.001273283 -0.000540017 0.001754899 0.001713903 0.003528935 -0.003989619 -0.003745145 -0.002906879 0.000951433 0.013012523 -0.000446246 -0.000900491 -0.010340452 0.009627735 0.005178155 -0.004728869 -0.005612234 0.008307779 0.005099634 -0.003534384 -0.003790992 -0.009163371 -0.008418547 0.002895437 -0.003933637 0.000367576 0.000249192 0.007513444 -0.003468572 -0.003836014 -0.013997687 0.001390186 0.004255706 0.000942728 0.000818895 0.006126126 -0.001851339 0.001520067 0.000153451 0.009025128 -0.003734974 0.001172504 -0.000762446 0.003540445 0.001669518 -0.002596439 -0.002083124 -0.002051070 -0.001539315 0.003537819 0.002283065 0.003532398 0.002749657 0.001719354 0.005588490 0.002737315 -0.003348269 -0.000822119 0.000030991 0.003753019 0.001977434 0.003114569 0.001934984 0.002444652 0.004421529 -0.000824342 0.002347532 0.000570731 -0.000224261 -0.004877918 -0.004296987 -0.009313149 -0.003781949 0.008931868 0.009130017 0.007204178 0.003993121 0.001971748 -0.002193538 -0.003215568 0.003968352 0.002338633 -0.002096774 -0.002157632 -0.004332644 -0.005419271 0.001849946 -0.002245075 0.050048647 0.009496671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.403779164113 -827.403792501532 -0.000013337419 -827.403792499543 0.000000001989 -827.403792524990 -0.000000025448 -827.403792543000 -0.000000018010 -827.403792544149 -0.000000001149 -827.403792544241 -0.000000000092 -827.403792544252 -0.000000000011 -827.403792544 8 8.230054312395e+02 -4.875223768749e+03 1.749048570665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735458 -14.026694 -10.006632 -9.918652 -9.917390 -9.915524 -9.905227 -9.903609 -9.903368 -9.902568 -9.901495 -9.900562 -9.898257 -9.897511 -9.897145 -9.896789 -9.895558 -9.892207 -9.891218 -9.875054 -0.947755 -0.831120 -0.783005 -0.769109 -0.738328 -0.701596 -0.693352 -0.664516 -0.663743 -0.636413 -0.618097 -0.604787 -0.551403 -0.544977 -0.535518 -0.527961 -0.513050 -0.503202 -0.482179 -0.456043 -0.445053 -0.439286 -0.411149 -0.406843 -0.402953 -0.392594 -0.389263 -0.381570 -0.377427 -0.369862 -0.363621 -0.362026 -0.350172 -0.346237 -0.339712 -0.336493 -0.329002 -0.318344 -0.311073 -0.303768 -0.300254 -0.298559 -0.291226 -0.284240 -0.277308 -0.276295 -0.233418 -0.222345 -0.217441 -0.216521 -0.206895 -0.200829 -0.044830 -0.034584 -0.029530 -0.025637 -0.018573 0.038039 0.076212 0.083371 0.093713 0.097470 0.102462 0.103737 0.108038 0.119379 0.120723 0.129772 0.136687 0.139140 0.140860 0.143922 0.144948 0.147117 0.151118 0.163101 0.165754 0.171000 0.174474 0.180724 0.181591 0.185087 0.193257 0.208597 0.209355 0.216859 0.226014 0.228790 0.231450 0.243158 0.250153 0.254815 0.260655 0.269452 0.274815 0.284108 0.288827 0.294077 0.301325 0.303177 0.313465 0.315397 0.324187 0.334196 0.340395 0.341596 0.350392 0.358043 0.361165 0.364005 0.364484 0.371678 0.374604 0.376893 0.383677 0.395328 0.398154 0.404274 0.409489 0.413676 0.417188 0.421040 0.421347 0.431130 0.434047 0.439533 0.449190 0.457575 0.467123 0.479341 0.479889 0.486349 0.502627 0.508272 0.513877 0.522072 0.528088 0.531293 0.543906 0.560495 0.572297 0.583462 0.590632 0.610794 0.617860 0.625148 0.628650 0.634364 0.649235 0.661142 0.671474 0.693304 0.701548 0.725022 0.743298 0.748120 0.783462 0.788463 0.800813 0.819104 0.838409 0.851956 0.876629 0.893602 0.911577 0.922190 0.932528 0.942262 0.951054 0.964268 0.971782 0.996304 1.006983 1.015768 1.025456 1.048709 1.057456 1.080779 1.095369 1.104918 1.111642 1.129271 1.138405 1.158246 1.169266 1.174514 1.184921 1.202877 1.222032 1.240991 1.249116 1.269782 1.289358 1.323959 1.339970 1.363745 1.401511 1.429816 1.497973 1.512055 1.534856 1.763178 22.305706 22.372113 22.495299 22.542840 22.564173 22.564821 22.585691 22.587046 22.637552 22.651558 22.671629 22.679551 22.690416 22.708660 22.717436 22.721687 22.788189 22.798153 31.455857 41.583852 29.117276 22.045691 15.957520 15.955573 15.955458 15.954560 15.955514 15.958711 15.955669 15.954961 15.955586 15.955623 15.955947 15.953946 15.955804 15.956384 15.954974 15.954624 15.955978 15.956275 2.480953 2.136128 1.461455 1.466607 1.423351 1.494486 1.522042 1.596434 1.600197 1.537088 1.481483 1.478346 1.645452 1.393004 1.441124 1.456291 1.494308 1.381011 1.318576 0.992254 1.085704 1.326797 1.255219 1.286344 1.171634 1.297466 1.245914 1.306817 1.044173 1.366706 1.284471 1.257203 1.519292 1.215257 1.422239 1.294183 1.461127 1.031090 1.076128 1.229976 1.370242 1.352089 1.346077 1.320306 1.419072 1.276370 1.998128 1.365994 1.256761 1.131890 1.240948 2.080435 1.590227 1.418483 1.365531 1.431292 1.983285 1.209340 1.224510 1.407999 1.263514 1.162631 1.144585 1.400919 1.351093 1.292529 1.148939 1.084813 1.185931 1.139668 1.055195 1.106633 1.289431 1.135876 1.156548 1.206196 1.408868 1.192559 1.307986 1.281437 1.180187 1.253042 1.382838 1.378077 1.320954 1.291852 1.512852 0.978335 1.313942 1.331570 1.228467 1.341642 1.457105 1.260746 1.269542 1.331695 1.363588 1.304990 1.470451 1.457069 1.549327 1.742380 1.570989 1.511530 1.578132 1.499793 1.738071 1.763412 1.783420 1.761784 1.733384 2.043949 1.616214 1.725489 1.546956 2.039520 1.637265 2.097057 1.798854 1.925363 2.167234 1.897485 1.794417 2.004184 1.935871 2.120707 2.158270 2.422504 2.128835 2.246118 2.113977 2.053210 2.102151 2.388788 2.017062 1.913422 1.979945 2.154769 2.218015 2.051353 2.159906 2.012145 2.158927 2.189299 2.058289 2.926150 2.148715 2.965809 2.048337 2.235814 2.046562 2.013456 2.645555 2.513743 2.366191 2.449551 2.331271 2.436338 2.655320 2.766903 2.559036 2.568683 3.006279 2.887737 2.943648 2.904747 2.854772 2.959603 2.951040 2.892282 2.906752 3.026234 2.883069 2.982536 2.951164 2.858779 2.971944 2.737211 2.823289 2.896127 2.742023 2.706436 2.798476 2.708226 2.576732 2.767262 2.874869 2.727685 2.634929 2.735525 2.664466 2.825366 3.020107 2.746309 2.787162 2.855301 2.818488 3.037296 2.990200 3.018281 3.118292 5.210698 57.410143 57.406743 57.403187 57.412230 57.407473 57.409182 57.408312 57.407228 57.392667 57.394417 57.397343 57.394925 57.396782 57.383594 57.399396 57.394395 57.381646 57.385664 80.073229 105.842198 8.230054312395D+02 PT6996S 2018-01-29T17:54:57.000+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 38 39 40 41 O 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 H H H H H H H -0.223412 -0.618198 -0.076432 -0.335094 -0.613506 0.349148 -0.765895 0.496292 0.162358 0.192148 -0.379420 -0.341213 -0.440572 -0.413161 -0.822293 -0.266425 -0.255522 -0.241283 -0.236419 -0.250609 0.253523 0.212481 0.202627 0.250614 0.199068 0.250187 0.242525 0.258448 0.236169 0.239026 0.263417 0.243045 0.218233 0.231206 0.232200 0.319770 0.317282 0.230481 0.224497 0.225587 0.229117 0.00000 -9.91552 -9.90523 -9.90361 -9.90337 -9.90257 -9.90149 -9.90056 -9.89826 -9.89751 -9.89715 -9.89679 -9.89556 -9.89221 -9.89122 -9.87505 -0.94775 -0.83112 -0.78301 -0.76911 -0.73833 -0.70160 -0.69335 -0.66452 -0.66374 -0.63641 -0.61810 -0.60479 -0.55140 -0.54498 -0.53552 -0.52796 -0.51305 -0.50320 -0.48218 -0.45604 -0.44505 -0.43929 -0.41115 -0.40684 -0.40295 -0.39259 -0.38926 -0.38157 -0.37743 -0.36986 -0.36362 -0.36203 -0.35017 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0.74812 0.78346 0.78846 0.80081 0.81910 0.83841 0.85196 0.87663 0.89360 0.91158 0.92219 0.93253 0.94226 0.95105 0.96427 0.97178 0.99630 1.00698 1.01577 1.02546 1.04871 1.05746 1.08078 1.09537 1.10492 1.11164 1.12927 1.13841 1.15825 1.16927 1.17451 1.18492 1.20288 1.22203 1.24099 1.24912 1.26978 1.28936 1.32396 1.33997 1.36375 1.40151 1.42982 1.49797 1.51206 1.53486 1.76318 22.30571 22.37211 22.49530 22.54284 22.56417 22.56482 22.58569 22.58705 22.63755 22.65156 22.67163 22.67955 22.69042 22.70866 22.71744 22.72169 22.78819 22.79815 31.45586 41.58385 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73546 -14.02669 -10.00663 -9.91865 -9.91739 -9.91552 -9.90523 -9.90361 -9.90337 -9.90257 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13250 0.85919 0.97017 0.86261 1.05495 1.28406 1.04185 0.35821 0.43362 0.27340 1.15915 0.83125 0.82723 0.72912 1.11487 0.98639 1.03525 0.43145 0.20800 0.28566 1.17437 0.81406 0.72512 0.59073 0.82643 0.85660 0.91560 0.02036 -0.00419 0.16221 1.17428 0.81390 0.71667 0.69726 0.87936 0.85063 0.91257 0.06650 0.07380 0.17632 1.17426 0.81407 0.71866 0.71881 0.86024 0.92029 0.89626 0.06819 0.21616 0.19345 1.17440 0.81381 0.74863 0.45075 0.85947 0.80489 0.91367 -0.07450 0.13012 -0.19320 1.17423 0.81427 0.72123 0.71938 0.93310 0.86905 0.90954 0.24046 0.15276 0.21590 1.17443 0.81394 0.75663 0.40227 0.87513 0.81340 0.88314 -0.08047 0.04371 -0.17894 1.17461 0.81394 0.79028 0.27741 0.74667 0.89887 0.80818 0.11717 0.12915 0.04994 1.17441 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0.21613 0.51715 0.25530 0.51695 0.25444 0.51402 0.23008 0.50924 0.24948 0.51030 0.27633 0.51187 0.25179 0.51603 0.25676 0.48804 0.18122 0.49351 0.19145 0.51608 0.25771 0.51659 0.26213 0.51638 0.26086 0.51625 0.25844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H H H H H H -0.270559 -0.608373 -0.081291 -0.361278 -0.580391 0.371958 -0.749920 0.496764 0.193786 0.254390 -0.373987 -0.406436 -0.440271 -0.398047 -0.856832 -0.262782 -0.243408 -0.231778 -0.234607 -0.245375 0.263701 0.220241 0.196754 0.233025 0.186350 0.243213 0.242271 0.271297 0.227550 0.228604 0.255901 0.241280 0.213375 0.236336 0.227214 0.330735 0.315040 0.226204 0.221276 0.222761 0.225309 0.00000 9.66327831e-01 3.75382658e-02 1.26699134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4562 0.0954 3.2204 4.0512 -112.6067 -117.5923 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246.19869999999986 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246627 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15201.inp" -scrdir="/scratch/" chk=000246627-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 000246627 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 16 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 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000057 0.070972 0.027034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.921350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.7660119325 242 564 242 72 72 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314833 0.000000 2.908673 3.731209 0.000000 2.482255 2.478368 1.563969 0.000000 3.295080 3.978395 1.561651 2.564939 0.000000 3.266141 3.257276 2.585907 1.537929 3.950788 0.000000 4.386785 5.003199 1.543577 2.577641 2.557969 3.014717 0.000000 4.227151 5.359690 2.573115 3.924734 1.522046 5.150145 3.148772 0.000000 1.267981 1.384244 2.549570 1.548933 3.037446 2.507073 3.930735 4.320033 0.000000 4.604901 4.055085 3.641877 2.594287 4.924824 1.428250 3.609462 6.172561 3.673035 0.000000 3.241325 3.911025 3.201339 2.544483 4.645931 1.419488 3.688937 5.605805 2.993956 2.458404 0.000000 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5.025231 2.463087 6.020113 8.113735 6.954521 9.125835 2.819381 1.411879 8.554676 8.122453 9.141891 2.443757 0.000000 6.574028 8.076378 5.180312 6.655522 4.373950 7.697246 5.353389 2.852048 6.974156 8.738831 7.874097 9.779275 2.450046 2.451474 9.006272 9.021865 9.917103 1.413489 1.415550 0.000000 2.571695 4.047286 1.107576 2.160223 2.170388 2.851107 2.174164 2.723028 2.692754 4.114824 2.943078 5.092108 3.913561 2.869817 4.849814 4.219306 5.148720 4.894704 4.103937 4.976445 0.000000 3.304385 2.554640 2.174831 1.107660 2.733299 2.172037 2.868642 4.214028 2.166595 2.669966 3.450812 4.081141 5.060239 5.095200 2.534155 4.634470 4.887122 6.431905 6.456732 7.034732 3.062872 0.000000 4.106748 4.227320 2.186159 2.880381 1.108934 4.263627 2.737036 2.168909 3.560897 4.964396 5.215204 6.319171 2.664237 3.452723 4.718414 6.519947 6.995803 4.072411 4.625081 4.877236 3.080774 2.605480 0.000000 2.678940 3.335589 2.183502 2.672581 1.106681 4.158529 3.499198 2.150477 2.542739 5.234577 4.781994 6.537574 3.326610 2.764462 5.371787 6.187509 6.950730 4.520284 4.120197 4.841533 2.555144 2.872767 1.785853 0.000000 4.995298 5.146225 2.200555 2.855581 2.834155 3.362104 1.108449 3.585882 4.305730 3.600360 4.340167 4.701129 3.826432 4.687078 3.434113 5.292415 5.446466 5.035073 5.715633 5.867140 3.104937 2.705492 2.556117 3.785047 0.000000 4.978910 5.876374 2.185881 3.534273 2.778729 4.035767 1.104131 2.791194 4.728035 4.678081 4.510970 5.597389 3.026244 3.568147 4.955321 5.466517 5.951670 3.925861 4.356191 4.512184 2.520758 3.857519 3.029799 3.821046 1.785184 0.000000 4.670748 5.308188 2.203125 2.838725 3.529540 2.670578 1.103608 4.123845 4.228892 3.114298 3.140917 3.857497 4.671061 4.768187 3.684410 3.891980 4.204601 5.674290 5.752681 6.155168 2.526694 3.271870 3.775759 4.356854 1.790634 1.788093 0.000000 2.575368 3.868826 3.079157 2.713637 4.381707 2.171734 3.861143 5.179213 2.762931 3.446201 1.096302 3.900363 6.402566 5.096508 4.753655 2.175816 3.434537 7.357116 6.249053 7.294601 2.490796 3.778099 5.144923 4.395981 4.676588 4.517200 3.498860 0.000000 6.600524 5.962118 5.700152 4.762524 7.036801 3.440280 5.351351 8.207280 5.739190 2.172706 3.901190 1.097026 8.907398 8.863950 2.712430 3.432006 2.172737 10.101196 10.060682 10.633307 6.079876 4.775178 7.014363 7.402973 5.258985 6.316762 4.595302 4.997387 0.000000 6.043530 6.599187 3.783987 5.005999 2.775442 6.174521 3.608779 2.176631 5.779951 6.813813 6.941730 8.033377 1.097394 3.434366 6.559915 8.142888 8.634715 2.178203 3.916766 3.442228 4.365353 4.866577 2.418266 3.616677 3.458100 3.108997 4.666612 6.790172 8.672516 0.000000 3.290512 5.184796 3.153812 4.224012 2.736134 5.247676 4.205449 2.177156 4.013930 6.564965 5.198967 7.588186 3.432352 1.097505 7.155419 6.456044 7.555261 3.919831 2.180159 3.446224 2.539339 4.926247 3.793751 2.635463 4.998244 4.003968 4.838581 4.401213 8.591532 4.339319 0.000000 5.490413 4.663889 3.659376 3.028078 4.469567 2.920183 3.218155 5.700084 4.394651 2.189685 4.251403 3.279100 6.131449 6.754461 1.106023 4.902180 4.511577 7.446581 7.966040 8.274576 4.571252 2.391847 4.033068 4.999945 2.538054 4.206292 3.188684 5.019453 3.488988 5.646025 6.791537 0.000000 5.155116 3.686008 4.295620 3.066917 5.003990 2.941848 4.442888 6.448834 3.922611 2.197616 4.273467 3.280920 7.114081 7.390483 1.107734 4.919080 4.520395 8.497273 8.727845 9.224182 5.116887 2.327165 4.642535 5.160374 3.963039 5.515211 4.436429 5.039255 3.481737 6.709172 7.217083 1.780360 0.000000 6.401375 5.277349 5.110848 4.144446 6.076509 3.488205 4.754542 7.368848 5.273110 2.171346 4.629500 2.606499 7.888056 8.320605 1.103265 4.848531 4.017934 9.196377 9.568356 9.966957 5.865673 3.628410 5.720393 6.464807 4.229112 5.771845 4.422295 5.603294 2.313643 7.427688 8.222004 1.782078 1.778909 0.000000 4.967560 5.788951 5.215034 4.720524 6.688542 3.455219 5.453029 7.448063 4.995712 3.947867 2.176214 3.436764 8.532934 7.372758 5.469390 1.095621 2.182077 9.421592 8.381281 9.356508 4.733470 5.592120 7.323021 6.833872 6.171721 6.102918 4.642439 2.505545 4.342027 8.842661 6.735068 5.978525 5.995803 5.922157 0.000000 2.543039 1.020197 4.561255 3.418346 4.686314 4.119070 5.919295 5.959863 2.076135 4.947916 4.552985 5.958186 7.182367 6.205733 5.265953 5.643536 6.269566 8.386329 7.562156 8.556575 4.728322 3.566358 5.010186 3.879218 6.121057 6.738882 6.223773 4.368540 6.751118 7.331056 5.513614 5.669457 4.588378 6.184675 6.238608 0.000000 3.235409 1.018447 4.033617 2.638291 4.307074 3.289556 5.091267 5.785577 2.108277 3.734190 4.209700 4.886075 6.819887 6.392428 3.692454 5.263251 5.551418 8.158611 7.801231 8.592390 4.558767 2.324494 4.310541 3.817618 5.029899 6.047233 5.373697 4.411717 5.529757 6.728081 5.928005 4.110426 2.894621 4.581867 6.103365 1.758380 0.000000 6.580480 6.622972 6.230326 5.477901 7.748432 3.940862 6.056772 8.714596 6.140809 3.460068 3.437435 2.178170 9.601330 8.995485 4.713138 2.183313 1.095798 10.629021 10.082107 10.853039 6.159759 5.963471 8.068202 8.037292 6.405169 6.864054 5.104562 4.346039 2.500358 9.638435 8.535192 5.400761 5.406476 4.681788 2.522496 7.228330 6.543932 0.000000 7.671935 8.699145 5.667357 7.105354 4.745454 8.180046 5.433152 3.453805 7.732976 8.948547 8.665814 10.049099 2.179078 3.918577 8.882929 9.800440 10.445328 1.096232 3.439078 2.179417 5.860577 7.183082 4.759232 5.446370 5.561104 4.553652 6.336223 8.327195 10.741884 2.505243 5.016039 7.968901 9.124400 9.734225 10.315844 9.323469 8.987366 11.388268 0.000000 5.755642 7.681333 5.266743 6.577573 4.722672 7.504354 5.846601 3.453076 6.518194 8.760786 7.341936 9.696696 3.915579 2.176084 9.332886 8.448718 9.570893 3.438145 1.096216 2.180329 4.659608 7.224611 5.586943 4.850192 6.630914 5.205677 6.463466 6.523863 10.676975 5.012960 2.508091 8.819616 9.505875 10.354882 8.574720 7.973076 8.405737 10.469501 4.346727 0.000000 7.568482 9.142019 6.239802 7.728455 5.469906 8.726821 6.340257 3.948019 8.030119 9.767838 8.836670 10.766064 3.444662 3.445044 10.056481 9.935998 10.853032 2.181880 2.183490 1.095973 5.980249 8.124678 5.953835 5.915555 6.859145 5.433935 7.088742 8.227017 11.617964 4.348746 4.352309 9.307663 10.302180 10.999522 10.208249 9.592635 9.677839 11.756478 2.514198 2.514439 0.000000 C18H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:15,7,20,18,19,17,16,12,13,14,11,5,10,3,8,6,4,9,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,18.3,20.1/rA:41O1NCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s6;s10;s8;s8;s10;s11;s12s16;s13;s14;s18s19;s3;s4;s5;s5;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;s16;s2;s2;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6284691 0.1717019 0.1647229 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= 13203 NPrTT= 66913 LenC2= 11741 LenP2D= 37523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.25D-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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -827.003053765518 -826.995337815748 0.007715949770 -827.239320977416 -0.243983161668 -826.476737334273 0.762583643143 -827.345201883245 -0.868464548972 -827.400446050355 -0.055244167110 -827.403256255807 -0.002810205452 -827.403492476049 -0.000236220242 -827.403540608014 -0.000048131965 -827.403746662518 -0.000206054504 -827.403745362113 0.000001300405 -827.403747262873 -0.000001900759 -827.403747273539 -0.000000010667 -827.403747324003 -0.000000050464 -827.403747328415 -0.000000004412 -827.403747328489 -0.000000000074 -827.403747328532 -0.000000000043 -827.403747329 17 8.230056571158e+02 -4.875223952615e+03 1.749048536238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469291. 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.58D+02 7.08D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.59D+01 1.49D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.81D-01 5.12D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.02D-05 6.85D-04. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.59D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.77D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.11D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.985 -5.816 159.247 -7.559 16.295 187.956 387.512 -16.519 283.225 -31.369 61.157 395.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3888.100S 2018-01-29T18:11:30.000+01:00 -18.73546 -14.02669 -10.00663 -9.91864 -9.91740 -9.91552 -9.90522 -9.90361 -9.90337 -9.90258 -9.90150 -9.90057 -9.89825 -9.89752 -9.89714 -9.89678 -9.89555 -9.89220 -9.89122 -9.87506 -0.94775 -0.83112 -0.78301 -0.76910 -0.73833 -0.70160 -0.69335 -0.66452 -0.66374 -0.63641 -0.61810 -0.60479 -0.55140 -0.54498 -0.53552 -0.52796 -0.51305 -0.50320 -0.48218 -0.45604 -0.44504 -0.43928 -0.41115 -0.40684 -0.40296 -0.39259 -0.38927 -0.38157 -0.37743 -0.36986 -0.36362 -0.36203 -0.35017 -0.34624 -0.33972 -0.33650 -0.32900 -0.31834 -0.31108 -0.30377 -0.30026 -0.29856 -0.29123 -0.28424 -0.27731 -0.27630 -0.23342 -0.22235 -0.21744 -0.21652 -0.20689 -0.20083 -0.04483 -0.03459 -0.02952 -0.02564 -0.01858 0.03804 0.07621 0.08337 0.09372 0.09748 0.10247 0.10373 0.10804 0.11938 0.12073 0.12977 0.13668 0.13914 0.14086 0.14392 0.14495 0.14711 0.15112 0.16310 0.16575 0.17100 0.17447 0.18072 0.18159 0.18509 0.19325 0.20859 0.20934 0.21686 0.22600 0.22879 0.23144 0.24316 0.25014 0.25480 0.26065 0.26946 0.27481 0.28410 0.28882 0.29407 0.30132 0.30317 0.31344 0.31541 0.32419 0.33418 0.34038 0.34159 0.35039 0.35803 0.36118 0.36400 0.36450 0.37167 0.37460 0.37690 0.38368 0.39534 0.39815 0.40428 0.40948 0.41371 0.41719 0.42104 0.42137 0.43112 0.43406 0.43953 0.44919 0.45759 0.46713 0.47934 0.47991 0.48636 0.50262 0.50827 0.51387 0.52207 0.52808 0.53130 0.54390 0.56049 0.57232 0.58346 0.59064 0.61080 0.61788 0.62514 0.62865 0.63436 0.64921 0.66114 0.67151 0.69332 0.70155 0.72501 0.74330 0.74813 0.78348 0.78846 0.80080 0.81911 0.83842 0.85195 0.87662 0.89360 0.91157 0.92219 0.93252 0.94226 0.95105 0.96425 0.97179 0.99630 1.00699 1.01576 1.02546 1.04870 1.05747 1.08078 1.09536 1.10491 1.11164 1.12927 1.13840 1.15824 1.16926 1.17451 1.18491 1.20288 1.22203 1.24099 1.24911 1.26978 1.28934 1.32396 1.33997 1.36374 1.40150 1.42981 1.49796 1.51204 1.53485 1.76318 22.30571 22.37212 22.49530 22.54284 22.56418 22.56482 22.58569 22.58704 22.63754 22.65156 22.67163 22.67955 22.69042 22.70866 22.71743 22.72169 22.78820 22.79815 31.45586 41.58385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H H H H H H -0.270512 -0.608325 -0.081369 -0.360877 -0.580539 0.371805 -0.750030 0.496755 0.193628 0.254120 -0.373816 -0.406316 -0.440325 -0.397858 -0.856745 -0.262758 -0.243375 -0.231739 -0.234652 -0.245353 0.263721 0.220131 0.196786 0.233084 0.186381 0.243226 0.242317 0.271281 0.227529 0.228588 0.255878 0.241257 0.213338 0.236325 0.227228 0.330735 0.315007 0.226187 0.221234 0.222766 0.225282 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 O N C C C C C C C C C C C C C C C C C C -0.270512 0.037418 0.182353 -0.140746 -0.150669 0.371805 -0.078106 0.496755 0.193628 0.254120 -0.102535 -0.178786 -0.211737 -0.141981 -0.165825 -0.035531 -0.017188 -0.010505 -0.011886 -0.020071 0.00000 9.65874172e-01 -2.39842597e-01 -1.24517087e+00 2.44985017e+02 -5.81616726e+00 1.59246636e+02 -7.55905737e+00 1.62951941e+01 1.87956266e+02 -13.2632 -6.8744 -0.9173 -0.0007 -0.0006 0.0004 16.1299 30.3322 35.3351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2295 30.3095 35.2890 39.6633 45.5700 71.2095 100.6692 134.8199 157.1009 158.3855 175.7562 199.7252 230.6888 244.7782 279.8798 285.6531 341.7064 349.9471 402.1892 404.6794 407.4950 444.8955 461.7895 481.5818 500.6996 511.3977 540.0200 569.3689 581.4100 614.7233 617.7787 627.7790 692.7127 706.2782 736.0171 752.4808 768.0758 787.6025 801.6131 844.6774 854.6092 860.2446 874.8816 883.4528 898.7016 923.7302 948.1627 963.6239 977.3480 982.6205 989.6993 993.0478 994.1631 1026.6883 1037.6447 1041.4950 1048.5380 1057.6791 1087.0181 1101.6735 1109.4764 1138.8736 1170.6419 1174.2885 1181.5981 1187.6705 1190.9231 1216.7232 1225.8498 1240.5455 1248.4567 1292.2541 1308.4277 1314.5026 1330.8510 1337.5110 1348.9193 1375.4044 1382.5399 1391.3548 1396.5823 1431.5380 1440.3239 1465.9111 1471.8063 1477.3447 1479.4231 1483.2905 1483.6952 1486.1943 1583.3216 1590.2927 1592.0746 1611.5412 1613.8650 1635.3716 2968.1816 2969.7202 2974.8780 2992.2146 3010.5405 3036.7319 3043.0682 3064.8632 3081.4887 3088.9197 3113.0075 3115.7665 3116.4400 3126.9330 3129.9951 3140.3893 3141.2707 3159.6746 3159.9836 3511.8690 3668.1344 4.1122 3.9944 4.5710 4.3426 4.1790 3.4877 4.0906 6.0281 1.3236 2.7579 2.4302 4.7318 1.3646 2.3025 3.8841 3.1952 2.9853 2.6559 2.9745 2.8274 2.3066 2.9042 2.9403 2.8694 1.7434 1.9016 4.2710 2.1017 3.3915 3.2429 4.7588 3.4000 3.8636 1.8233 2.6377 1.7161 1.4970 4.6118 4.0985 2.8757 1.4590 1.9955 1.8458 1.5375 1.6749 1.5116 1.7019 1.6359 1.3820 1.6220 6.0748 1.3329 1.3136 2.2033 1.6200 1.7228 2.1917 1.7534 2.0333 1.8227 2.6520 2.0759 1.0564 1.1876 1.5759 1.1501 1.2245 2.5629 2.6098 1.5460 1.4560 1.4928 1.4094 1.4198 1.5872 1.3136 2.0538 5.0839 7.1974 1.2152 1.2604 2.0020 2.1575 1.1111 1.0734 1.3027 1.1644 1.4078 1.5639 1.5153 3.7701 2.1074 4.4309 5.9564 6.0627 2.9628 1.0394 1.0405 1.0602 1.0807 1.0830 1.1006 1.0956 1.0947 1.0977 1.0996 1.0860 1.0866 1.0872 1.0882 1.0913 1.0938 1.0960 1.1014 1.1008 1.0447 1.1042 0.0006 0.0022 0.0034 0.0040 0.0051 0.0104 0.0244 0.0646 0.0192 0.0408 0.0442 0.1112 0.0428 0.0813 0.1793 0.1536 0.2054 0.1916 0.2835 0.2728 0.2257 0.3387 0.3694 0.3921 0.2575 0.2930 0.7338 0.4014 0.6755 0.7220 1.0701 0.7895 1.0923 0.5359 0.8419 0.5725 0.5203 1.6855 1.5517 1.2089 0.6278 0.8701 0.8324 0.7070 0.7970 0.7599 0.9015 0.8950 0.7778 0.9227 3.5058 0.7744 0.7649 1.3683 1.0277 1.1010 1.4197 1.1557 1.4156 1.3034 1.9233 1.5864 0.8530 0.9649 1.2964 0.9559 1.0232 2.2354 2.3106 1.4018 1.3370 1.4688 1.4216 1.4454 1.6563 1.3846 2.2018 5.6664 8.1055 1.3860 1.4484 2.4173 2.6371 1.4067 1.3700 1.6752 1.5015 1.8249 2.0283 1.9720 5.5686 3.1401 6.6171 9.1142 9.3037 4.6685 5.3950 5.4066 5.5281 5.7010 5.7834 5.9801 5.9777 6.0587 6.1414 6.1817 6.2008 6.2151 6.2213 6.2693 6.2994 6.3559 6.3720 6.4788 6.4761 7.5912 8.7537 1.5462 2.2181 7.1612 1.9675 4.9660 0.0373 0.3410 3.4421 2.3287 2.8139 0.1071 0.0738 0.2939 2.9567 2.0376 7.7815 2.4822 1.4791 0.4183 0.0209 1.0734 1.4508 9.1457 19.5894 37.0585 99.9676 3.5010 62.3935 6.8498 42.5929 12.7928 12.6261 20.4933 49.2970 12.2416 76.8068 37.4421 1.1203 3.8553 2.7781 0.5530 0.2675 0.9933 4.4973 4.6320 2.8133 4.6339 0.5348 0.0968 1.8118 0.0093 0.0934 0.2093 7.9449 6.6758 5.8993 7.8678 5.1081 3.7050 8.0288 2.0929 21.5866 0.1948 1.1995 4.1605 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