Gaussian 09 GINC-KIMIK2076 CBGUSER 000018260 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31942.inp" -scrdir="/scratch/" chk=000018260.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018260 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 23 5 13 8 14 8 22 23 43 6 7 8 9 11 10 12 15 24 16 25 17 26 18 27 21 28 29 22 30 31 19 32 20 33 19 34 20 35 36 37 40 41 42 38 39 44 45 46 1.4561 1.4087 1.3701 1.4311 1.2252 1.4553 1.4571 1.0196 1.5447 1.4915 1.5472 1.3691 1.3692 1.395 1.3949 1.395 1.0847 1.3948 1.0867 1.3949 1.0847 1.3949 1.0855 1.5138 1.0922 1.0941 1.5203 1.0969 1.0968 1.3949 1.0861 1.3949 1.086 1.3948 1.0861 1.3947 1.0861 1.0861 1.086 1.0952 1.0953 1.0939 1.0973 1.0974 1.0949 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 8 22 22 23 1 1 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 15 7 7 16 6 6 17 7 7 18 1 1 1 21 21 28 2 2 2 22 22 30 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 13 40 40 41 4 4 4 14 14 38 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 23 43 43 6 7 8 7 8 8 9 11 11 10 12 12 3 5 5 15 24 24 16 25 25 17 26 26 18 27 27 21 28 29 28 29 29 22 30 31 30 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 40 41 42 41 42 42 14 38 39 38 39 39 44 45 46 45 46 46 110.2229 115.6891 110.9983 109.6797 109.4227 108.1207 111.6828 97.373 112.2483 111.0006 115.3163 118.0793 118.0618 123.8589 120.0056 119.999 119.9954 124.6687 109.5781 125.7501 118.0628 123.0085 118.9222 119.9927 121.6714 118.3211 118.0686 123.0388 118.8885 120.0069 122.2533 117.6661 109.0116 114.219 113.8118 106.9898 104.3978 107.7542 108.7441 109.092 109.1104 110.2968 110.3466 109.2247 120.0007 120.0083 119.9906 120.0062 120.0152 119.9776 120.0021 120.0079 119.9898 119.9962 120.0294 119.9702 120.0068 119.9984 119.9948 120.0025 119.9969 120.0002 110.5571 110.6779 111.1279 106.9185 108.6884 108.747 110.6799 110.6632 110.9385 108.7247 109.2038 106.5141 111.5071 111.234 109.4195 109.1445 107.9174 107.4792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 13 5 5 5 14 14 8 8 8 23 23 23 43 43 43 22 22 22 43 43 43 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 13 13 13 8 8 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 8 21 28 29 3 5 22 30 31 14 38 39 14 38 39 44 45 46 44 45 46 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 40 41 42 40 41 42 40 41 42 4 38 39 4 38 39 4 38 39 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 -176.0273 59.9979 -61.0304 179.999 -60.4055 63.9258 0.0031 -179.3869 179.9978 -59.6651 59.5892 -178.2264 -57.6241 60.3829 60.7386 -178.6591 -60.6522 -61.0594 61.0328 179.6305 60.1269 -177.7809 -59.1832 146.3481 -33.6333 -90.0177 90.0009 40.6687 -139.3128 31.587 -148.3877 -90.0324 89.993 141.516 -38.4587 -62.3723 118.2459 50.3086 -129.0732 179.3763 -0.0055 -179.9816 0.9604 -0.0014 -179.0593 179.9938 -0.7498 0.0135 179.2699 -179.9872 1.4332 -0.0125 -178.5921 179.983 -3.2111 0.0084 176.8142 -0.0067 -179.7874 179.0907 -0.69 0.0084 -179.6372 178.6351 -1.0104 -0.0176 179.8131 -179.3057 0.5251 0.0 179.2529 -176.9501 2.3028 59.7643 -58.5134 -179.4523 -64.2201 177.5022 56.5633 -178.2757 63.4466 -57.4923 179.2587 57.5096 -58.3321 59.6697 -62.0794 -177.9212 -61.0998 177.151 61.3093 0.0022 -179.9038 179.783 -0.1231 0.0 -179.761 179.6457 -0.1154 0.0102 179.9163 -179.8206 0.0855 -0.0042 179.7568 -179.2575 0.5035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14901 LenP2D= 46494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00109 0.00258 0.00434 0.00523 0.00627 0.00912 0.00964 0.01257 0.01561 0.01634 0.01815 0.02075 0.02130 0.02152 0.02156 0.02157 0.02158 0.02158 0.02159 0.02162 0.02172 0.02175 0.02219 0.02232 0.02238 0.02282 0.02317 0.02382 0.02426 0.04287 0.04597 0.05276 0.05569 0.05605 0.05719 0.05739 0.05800 0.05821 0.06057 0.06978 0.07606 0.08859 0.09476 0.10621 0.11086 0.11480 0.11968 0.12523 0.13500 0.13645 0.15445 0.15925 0.15947 0.15985 0.15995 0.15998 0.16000 0.16001 0.16002 0.16008 0.16012 0.16023 0.16040 0.16075 0.16117 0.16646 0.18538 0.20118 0.21792 0.21908 0.21981 0.22005 0.22016 0.22039 0.22170 0.22951 0.23083 0.23667 0.24548 0.25144 0.25617 0.27238 0.27524 0.30313 0.30736 0.31811 0.32438 0.33668 0.33862 0.33989 0.34052 0.34054 0.34145 0.34215 0.34250 0.34289 0.34304 0.34350 0.34430 0.34566 0.34871 0.35234 0.35264 0.35266 0.35269 0.35274 0.35278 0.35344 0.35581 0.36378 0.37099 0.37564 0.38079 0.40160 0.41802 0.42361 0.42795 0.43521 0.44106 0.44413 0.45953 0.46407 0.46489 0.46506 0.46790 0.47691 0.49376 0.50397 0.51470 0.54021 0.92355 RFO step: Lambda=-1.62764708D-08. 1 2 0.00065818 0.00000026 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.82783 2.80658 2.61587 2.82211 2.37530 2.78977 2.78716 1.94334 2.91138 2.91046 2.94012 2.67681 2.67259 2.68502 2.67412 2.66692 2.07154 2.66228 2.07091 2.67056 2.06462 2.67497 2.06555 2.88883 2.09246 2.09097 2.89250 2.08495 2.09158 2.67309 2.07115 2.67592 2.07079 2.67118 2.07150 2.66749 2.07089 2.07126 2.07089 2.08611 2.08606 2.08905 2.08925 2.11026 2.11122 2.08924 2.08677 2.04262 2.02697 2.00559 1.95256 1.95599 1.84067 1.93336 1.81704 1.92983 1.95122 1.98338 2.08750 2.11336 2.08210 2.03637 2.17179 2.07485 2.13985 1.95795 2.18118 2.10268 2.09134 2.08910 2.10842 2.07516 2.09960 2.09804 2.07617 2.10895 2.09980 2.09886 2.08431 1.84886 1.91080 1.91840 1.94485 1.94861 1.89202 1.85475 1.90696 1.89720 1.94791 1.96328 1.89246 2.09721 2.09020 2.09575 2.09562 2.09134 2.09621 2.10160 2.08786 2.09372 2.10298 2.08557 2.09461 2.08469 2.09849 2.09999 2.08465 2.09906 2.09948 1.93481 1.93441 1.91711 1.89163 1.89274 1.89203 1.90005 1.89141 1.99371 1.90360 1.90898 1.86428 1.99773 1.91021 1.91159 1.87668 1.88734 1.87636 2.99105 0.90260 -1.23570 -3.14079 -1.04172 1.03473 -0.03606 3.01154 3.07066 -1.10850 0.95367 -2.92947 -0.86116 1.21454 1.09766 -3.11722 -1.04152 -1.00463 1.10306 -3.12715 1.24974 -2.92576 -0.87279 -2.89530 0.26906 -0.80452 2.35984 1.42403 -1.69479 0.97660 -2.18577 -1.05752 2.06330 3.01486 -0.14751 -1.71049 1.33446 0.26810 -2.97014 2.46764 -0.77060 -3.11645 0.03731 0.00278 -3.12665 3.12369 -0.02607 0.00480 3.13822 3.12457 -0.01564 0.00255 -3.13766 -3.11416 0.04990 0.00623 -3.11290 -0.00539 -3.14031 3.12406 -0.01087 -0.00855 3.14006 3.13164 -0.00294 -0.00984 3.13501 3.14007 0.00174 -0.00907 3.14052 3.11024 -0.02336 1.03590 -1.06550 3.12736 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0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00029 -0.00012 -0.00001 -0.00009 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00011 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00004 0.00002 0.00003 0.00002 0.00003 0.00010 0.00007 -0.00005 -0.00006 -0.00008 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00001 0.00005 0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 2.82754 2.80647 2.61587 2.82202 2.37528 2.78973 2.78715 1.94333 2.91134 2.91051 2.94022 2.67681 2.67260 2.68503 2.67409 2.66693 2.07154 2.66227 2.07091 2.67054 2.06462 2.67498 2.06556 2.88883 2.09248 2.09098 2.89252 2.08495 2.09159 2.67308 2.07115 2.67593 2.07079 2.67119 2.07150 2.66747 2.07089 2.07126 2.07089 2.08611 2.08605 2.08905 2.08925 2.11027 2.11122 2.08925 2.08677 2.04274 2.02701 2.00561 1.95259 1.95601 1.84070 1.93346 1.81711 1.92978 1.95116 1.98330 2.08754 2.11334 2.08209 2.03634 2.17180 2.07486 2.13988 1.95792 2.18118 2.10268 2.09138 2.08906 2.10841 2.07515 2.09962 2.09805 2.07614 2.10897 2.09980 2.09886 2.08431 1.84888 1.91081 1.91844 1.94483 1.94861 1.89198 1.85475 1.90701 1.89722 1.94789 1.96324 1.89244 2.09722 2.09016 2.09579 2.09562 2.09134 2.09621 2.10161 2.08784 2.09373 2.10298 2.08555 2.09463 2.08468 2.09851 2.09998 2.08465 2.09905 2.09948 1.93477 1.93443 1.91711 1.89164 1.89274 1.89205 1.90007 1.89141 1.99373 1.90358 1.90896 1.86427 1.99772 1.91021 1.91158 1.87668 1.88733 1.87636 2.99107 0.90261 -1.23570 3.14150 -1.04263 1.03379 -0.03606 3.01159 3.07077 -1.10838 0.95381 -2.92931 -0.86100 1.21471 1.09773 -3.11715 -1.04144 -1.00461 1.10308 -3.12713 1.24985 -2.92565 -0.87268 -2.89521 0.26916 -0.80431 2.36005 1.42405 -1.69476 0.97618 -2.18643 -1.05801 2.06256 3.01455 -0.14807 -1.71027 1.33474 0.26837 -2.96981 2.46773 -0.77045 -3.11643 0.03734 0.00280 -3.12662 3.12369 -0.02606 0.00480 3.13824 3.12435 -0.01584 0.00255 -3.13763 -3.11395 0.05016 0.00620 -3.11288 -0.00541 -3.14033 3.12402 -0.01090 -0.00854 3.14007 3.13163 -0.00295 -0.00985 3.13500 3.14005 0.00172 -0.00904 3.14054 3.11023 -0.02337 1.03553 -1.06587 3.12696 -1.04121 3.14057 1.05022 3.12357 1.02217 -1.06819 -3.10545 1.11709 -0.91600 1.10031 -0.96033 -2.99342 -1.03135 -3.09199 1.15810 0.00040 -3.13595 3.13530 -0.00105 0.00570 -3.13571 3.14026 -0.00115 0.00721 -3.13964 -3.13765 -0.00132 0.00303 -3.13875 3.13659 -0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000006 0.004047 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.178136e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 23 5 13 8 14 8 22 23 43 6 7 8 9 11 10 12 15 24 16 25 17 26 18 27 21 28 29 22 30 31 19 32 20 33 19 34 20 35 36 37 40 41 42 38 39 44 45 46 1.4964 1.4852 1.3843 1.4934 1.257 1.4763 1.4749 1.0284 1.5406 1.5401 1.5558 1.4165 1.4143 1.4208 1.4151 1.4113 1.0962 1.4088 1.0959 1.4132 1.0925 1.4155 1.093 1.5287 1.1073 1.1065 1.5306 1.1033 1.1068 1.4145 1.096 1.416 1.0958 1.4135 1.0962 1.4116 1.0959 1.0961 1.0959 1.1039 1.1039 1.1055 1.1056 1.1167 1.1172 1.1056 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 8 22 22 23 1 1 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 15 7 7 16 6 6 17 7 7 18 1 1 1 21 21 28 2 2 2 22 22 30 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 13 13 13 40 40 41 4 4 4 14 14 38 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 14 23 43 43 6 7 8 7 8 8 9 11 11 10 12 12 3 5 5 15 24 24 16 25 25 17 26 26 18 27 27 21 28 29 28 29 29 22 30 31 30 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 40 41 42 41 42 42 14 38 39 38 39 39 44 45 46 45 46 46 117.0334 116.1368 114.9118 111.8734 112.0702 105.4624 110.7731 104.1087 110.5712 111.7969 113.639 119.605 121.0865 119.2957 116.6752 124.4344 118.88 122.6041 112.1821 124.9726 120.4747 119.825 119.6967 120.8036 118.8979 120.2984 120.2087 118.9559 120.8337 120.3098 120.2558 119.422 105.9319 109.481 109.9163 111.4318 111.647 108.4048 106.2692 109.2609 108.7013 111.6071 112.4874 108.4299 120.1612 119.7598 120.0778 120.0701 119.825 120.1037 120.413 119.6257 119.9611 120.4918 119.4943 120.0123 119.4442 120.2348 120.3203 119.4417 120.2671 120.2912 110.8563 110.8337 109.8424 108.3823 108.4462 108.4053 108.8646 108.3697 114.2314 109.0682 109.3767 106.8152 114.4613 109.447 109.5258 107.5258 108.1363 107.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 13 13 13 5 5 5 14 14 8 8 8 23 23 23 43 43 43 22 22 22 43 43 43 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 13 13 13 8 8 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 8 21 28 29 3 5 22 30 31 14 38 39 14 38 39 44 45 46 44 45 46 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 40 41 42 40 41 42 40 41 42 4 38 39 4 38 39 4 38 39 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 171.3747 51.7153 -70.8005 180.0461 -59.686 59.2854 -2.0658 172.5485 175.9356 -63.5124 54.6415 -167.8461 -49.341 69.5879 62.8911 -178.6038 -59.6748 -57.5608 63.2007 -179.1728 71.6047 -167.6338 -50.0073 -165.8887 15.416 -46.0959 135.2088 81.591 -97.1043 55.9553 -125.2353 -60.5912 118.2182 172.7389 -8.4517 -98.0036 76.4592 15.3609 -170.1763 141.3852 -44.152 -178.5594 2.1376 0.1595 -179.1436 178.9742 -1.4937 0.2749 179.807 179.0244 -0.8964 0.1459 -179.7749 -178.4283 2.8591 0.3567 -178.356 -0.3086 -179.9268 178.9953 -0.6228 -0.4897 179.912 179.43 -0.1684 -0.5639 179.6231 179.9129 0.1 -0.5199 179.9384 178.2035 -1.3382 59.353 -61.0486 179.1848 -59.6354 179.9631 60.1964 178.9849 58.5834 -61.1833 -177.9289 64.0059 -52.4831 63.0463 -55.019 -171.508 -59.0929 -177.1582 66.3528 0.0221 -179.6767 179.639 -0.0598 0.3267 -179.6635 179.924 -0.0663 0.4128 -179.8887 -179.7749 -0.0764 0.1747 -179.835 179.714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614011 0.000000 3.230373 2.299623 0.000000 6.063070 3.687930 5.065124 0.000000 1.456132 2.385768 2.471862 6.071918 0.000000 2.430134 2.814506 3.579027 6.263409 1.544696 0.000000 2.439174 3.735803 2.922321 7.359985 1.491460 2.520934 0.000000 2.256638 1.370147 1.225214 4.812763 1.547212 2.548132 2.567460 0.000000 3.624611 3.051516 3.714699 6.054143 2.500296 1.369118 3.308981 2.902782 0.000000 2.818224 4.818273 4.163673 8.466124 2.500305 3.346664 1.395026 3.766596 4.365173 0.000000 2.751222 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5.951649 2.415954 6.422899 0.000000 4.932008 4.856497 6.032842 7.424767 4.281237 2.736541 5.038888 5.046863 2.416118 5.628839 2.415907 5.628372 6.305147 5.936321 1.394889 6.652868 1.394758 6.652642 0.000000 5.005539 6.430867 5.002469 9.923170 4.281202 5.071940 2.789743 5.136677 5.628679 2.416045 5.628438 2.415819 4.973677 7.476162 6.652978 1.394939 6.652551 1.394730 7.109691 0.000000 2.380211 4.120461 4.499981 6.691860 3.689378 4.805929 4.225842 3.932013 5.967100 4.140401 4.923123 5.339812 1.513826 4.953520 7.075810 5.204316 6.220839 6.201283 7.184134 6.143415 0.000000 4.727942 2.399486 4.197726 1.455319 4.766209 4.883666 6.134373 3.670187 4.801875 7.191890 5.596876 6.592324 5.092884 1.520295 5.475154 8.464016 6.184293 7.960982 6.129478 8.801517 5.605352 0.000000 7.019722 4.799262 6.434900 1.457103 7.160675 7.175099 8.533538 6.046423 6.974039 9.574963 7.761128 8.949107 7.294734 3.750116 7.397190 10.853469 8.143613 10.305681 7.972370 11.183090 7.548105 2.400179 0.000000 4.006068 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4.568728 3.452213 1.092188 4.943601 6.427908 3.387699 5.963392 4.151217 6.766316 4.124548 2.109687 6.047352 8.281999 5.250408 2.495872 4.158502 4.087353 0.000000 2.103798 2.742004 2.510543 5.483774 2.684544 4.069206 3.290415 2.246789 4.902153 3.847169 4.756579 4.025993 1.094111 3.406798 6.194589 4.914863 6.080025 5.056146 6.696206 5.434886 2.076639 4.482725 6.625472 4.841114 3.888019 4.573851 4.225678 1.765992 0.000000 4.067954 2.068317 2.667465 2.707095 4.063288 4.830859 5.123918 2.643597 4.954616 6.188730 5.793022 5.412292 3.897242 1.096865 6.050638 7.306260 6.754340 6.661506 6.866256 7.511273 4.605546 2.161319 4.052740 4.557879 6.373477 6.070316 4.972778 4.665715 2.976922 0.000000 4.588518 2.068503 2.666697 2.719023 4.056386 4.391232 5.112533 2.643300 4.019751 6.389489 5.523240 5.145836 4.840631 1.096806 4.960943 7.473292 6.241657 6.442545 6.000843 7.496042 5.843176 2.161904 4.079574 3.410002 6.724294 6.102178 4.435162 5.514033 4.105906 1.788396 0.000000 5.697646 4.759485 5.565686 6.859269 4.653025 3.359312 5.341356 4.890927 2.154338 6.318973 3.875936 5.435275 6.887146 5.480562 1.086120 7.234269 3.400143 6.476896 2.154057 7.303778 8.021616 5.804733 7.538495 2.462810 6.594903 4.960403 4.974111 7.313606 6.980399 6.483328 5.152395 0.000000 4.823545 6.952999 6.054242 10.568330 4.652839 5.371219 3.400266 5.849561 6.317945 2.154147 5.434330 3.875626 4.808920 8.173718 7.233171 1.086029 6.475523 3.399942 7.302407 2.153889 5.547423 9.318782 11.692582 6.589491 2.453679 4.990462 4.959397 3.942228 5.611805 8.185472 8.456355 8.085464 0.000000 4.749598 5.587384 6.899417 8.361907 4.652781 3.359361 5.340931 5.773371 3.876050 5.435243 2.154224 6.318085 6.130672 6.848650 3.400168 6.476703 1.086130 7.233651 2.153938 7.303407 6.642664 6.956631 8.800666 4.960495 4.988634 2.462108 6.585436 6.576580 6.798740 7.619420 7.215337 4.296956 6.848836 0.000000 5.760109 6.307964 4.477801 9.426198 4.652892 5.369194 3.400432 4.981873 5.431885 3.875898 6.315327 2.154410 5.744536 7.068730 6.472330 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AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199489 0.000000 3.072852 2.317582 0.000000 6.705684 3.727831 5.104576 0.000000 1.496425 2.441942 2.498488 6.165862 0.000000 2.417051 2.679263 3.758182 6.184625 1.540635 0.000000 2.499233 3.705200 3.056249 7.347234 1.540148 2.532408 0.000000 2.407278 1.384260 1.256953 4.873905 1.555843 2.564037 2.591206 0.000000 3.742799 3.283594 4.442368 6.447872 2.556612 1.416508 2.978291 3.320418 0.000000 2.986283 4.897665 4.403840 8.604852 2.521049 3.047760 1.420850 3.883811 3.436770 0.000000 2.703159 3.283166 4.682683 6.404170 2.573669 1.414272 3.732623 3.478651 2.442783 3.974769 0.000000 3.667019 4.153836 2.988711 7.473013 2.615207 3.652212 1.415086 2.981464 3.760161 2.442017 4.973212 0.000000 1.485179 4.103166 3.102860 7.377494 2.542696 3.808799 2.974735 3.036464 5.029071 3.423872 4.183131 3.803716 0.000000 4.417511 1.493395 2.734310 2.446125 3.823337 4.166735 4.975260 2.442891 4.651318 6.260241 4.651174 5.155866 5.043690 0.000000 4.856187 4.235523 5.746537 6.899843 3.860394 2.454768 4.334032 4.574391 1.411273 4.561071 2.824328 5.122082 6.241558 5.486840 0.000000 4.319811 6.129290 5.377911 9.776937 3.836461 4.356282 2.460432 5.049178 4.466909 1.408818 5.318277 2.825904 4.484462 7.429584 5.493974 0.000000 4.107662 4.239709 5.937109 6.866702 3.871119 2.451232 4.880959 4.693066 2.818488 4.974150 1.413198 6.067582 5.581866 5.492757 2.442291 6.200663 0.000000 4.819885 5.554998 4.301086 8.799845 3.900342 4.797547 2.455204 4.395905 4.715510 2.815803 6.100971 1.415532 4.787470 6.529195 5.962539 2.441863 7.106733 0.000000 5.007902 4.646997 6.393082 7.102818 4.380731 2.840388 5.131811 5.147605 2.449210 5.228514 2.453096 6.137159 6.478772 5.868483 1.414538 6.285627 1.413530 7.055957 0.000000 5.090113 6.409775 5.341976 9.868574 4.383476 5.090627 2.845971 5.261502 5.021726 2.447260 6.252625 2.454389 5.079255 7.550200 6.133103 1.416034 7.171781 1.411573 7.128596 0.000000 2.406058 5.160405 4.434351 8.157363 3.812903 4.790345 4.368451 4.327398 6.128948 4.523531 4.746374 5.298079 1.528704 6.006085 7.186829 5.538126 6.050077 6.194443 7.158999 6.304116 0.000000 5.441421 2.419476 4.224663 1.476282 4.844496 4.732913 6.087738 3.709055 5.026750 7.277539 4.949256 6.372193 6.285519 1.530643 5.495361 8.490187 5.431719 7.730262 5.688937 8.693620 7.115523 0.000000 7.807718 4.900527 6.510506 1.474900 7.321255 7.116157 8.572900 6.157906 7.313231 9.760482 7.133328 8.791366 8.586775 3.794243 7.519967 10.971473 7.353250 10.121328 7.541936 11.139126 9.250234 2.487781 0.000000 4.148352 3.518043 4.252809 6.627065 2.750710 2.180079 2.708682 3.333847 1.096212 3.319357 3.437110 3.100684 5.227765 4.770523 2.173987 4.118552 3.914603 3.937325 3.440053 4.385924 6.500271 5.299324 7.602069 0.000000 2.758135 5.050829 4.896536 8.766496 2.674594 2.858894 2.173632 4.202306 3.459673 1.095877 3.418068 3.430862 3.412808 6.483096 4.388813 2.177960 4.349785 3.911643 4.774273 3.442569 4.217397 7.380200 9.827298 3.673147 0.000000 2.287081 3.498627 4.670020 6.535904 2.762856 2.165633 4.029667 3.590292 3.428137 4.248578 1.092548 5.320025 3.658772 4.752065 3.916818 5.631277 2.184839 6.480245 3.447127 6.618077 3.932737 5.152509 7.278819 4.333307 3.600468 0.000000 3.969336 3.718186 2.342131 6.706882 2.855931 3.951890 2.180804 2.611579 4.049769 3.438186 5.277951 1.093043 4.064020 4.464876 5.413611 3.918607 6.385082 2.172233 6.448838 3.438465 5.592094 5.739340 8.075217 3.354679 4.340096 5.607315 0.000000 2.128073 4.751991 3.492367 8.171284 2.808191 4.116732 2.624656 3.523670 5.161696 2.827186 4.689926 3.330440 1.107280 5.764779 6.423953 3.642439 6.049613 4.051692 6.807064 4.189405 2.190892 7.056885 9.429075 5.202215 3.002272 4.325500 3.801351 0.000000 2.133000 3.797671 2.383736 6.769051 2.811662 4.218086 3.309251 2.703582 5.361885 4.097978 4.718399 3.801202 1.106495 4.462876 6.636175 5.099963 6.128956 4.872238 6.967096 5.437780 2.192992 5.826870 8.052681 5.447417 4.285185 4.244471 3.766623 1.795567 0.000000 4.377995 2.129447 2.769283 2.744693 4.132762 4.687658 5.333549 2.749786 5.412744 6.587351 5.021789 5.564824 4.769325 1.103306 6.305971 7.782494 5.979840 6.943199 6.562678 7.942047 5.550239 2.191778 4.055404 5.589500 6.760627 4.879832 4.888016 5.602421 4.072291 0.000000 4.958764 2.124909 2.618250 2.727825 4.167126 4.669209 5.038102 2.679114 4.951447 6.413130 5.399387 4.908984 5.430128 1.106817 5.872479 7.441416 6.260478 6.194668 6.473151 7.352895 6.551073 2.205417 4.170417 4.822660 6.810216 5.593983 4.049217 6.002054 4.741634 1.792890 0.000000 5.844790 4.999646 6.447733 7.380351 4.730307 3.444906 4.990780 5.348747 2.174497 5.194752 3.920314 5.571777 7.178441 6.137811 1.096004 5.928257 3.437765 6.254029 2.180854 6.422476 8.197828 6.059121 7.941775 2.498387 5.143417 5.012778 5.839210 7.278642 7.531967 7.048971 6.389281 0.000000 4.992772 7.049186 6.398639 10.734361 4.693834 5.040935 3.450172 6.016000 5.144479 2.172834 5.821351 3.921701 5.152850 8.398722 5.996874 1.095815 6.580156 3.437080 6.667215 2.182324 5.993066 9.408451 11.886589 4.907695 2.506703 6.103456 5.014395 4.286995 5.894907 8.733988 8.471197 6.402335 0.000000 4.715321 5.005795 6.748654 7.323802 4.746995 3.441245 5.821872 5.529220 3.914665 5.832425 2.174935 7.063367 6.137459 6.146698 3.437320 7.062585 1.096192 8.108601 2.178848 8.116100 6.359808 5.954905 7.657131 5.010763 5.086156 2.515107 7.383036 6.685287 6.724954 6.523224 7.013929 4.346438 7.353718 0.000000 5.748778 6.144378 4.730532 9.106687 4.786557 5.710960 3.443485 5.020614 5.527976 3.911654 7.057626 2.175343 5.614436 6.940513 6.749892 3.437220 8.049046 1.095868 7.923848 2.177369 7.041338 8.160525 10.459215 4.638699 5.007480 7.453551 2.492112 4.894127 5.538438 7.367128 6.442457 6.936081 4.346330 9.074675 0.000000 6.067419 5.611222 7.451037 7.714074 5.476779 3.936450 6.191399 6.205573 3.443118 6.213235 3.446917 7.166945 7.542112 6.735372 2.182589 7.192336 2.182595 8.026541 1.096065 8.045319 8.153490 6.367865 7.977655 4.345501 5.721479 4.355510 7.478524 7.872891 8.044918 7.452852 7.348225 2.515747 7.489381 2.514314 8.873646 0.000000 6.148764 7.478768 6.343775 10.881415 5.479086 6.143484 3.941839 6.330356 5.985485 3.441223 7.287457 3.447884 6.054337 8.586836 7.012718 2.184121 8.147844 2.180360 8.034902 1.095870 7.213369 9.732266 12.159710 5.303669 4.350056 7.664071 4.342383 5.097702 6.408203 8.984595 8.331577 7.200579 2.518012 9.083405 2.512468 8.899733 0.000000 5.279170 2.677875 4.665434 2.104866 4.921967 4.657705 6.317408 4.000575 5.129763 7.383547 4.552960 6.821794 6.209532 2.161221 5.473517 8.682245 4.944441 8.212465 5.390988 9.053376 6.837590 1.105584 2.654063 5.612170 7.323619 4.630469 6.317501 7.077281 5.867735 2.489254 3.103586 6.152488 9.527900 5.294221 8.755961 6.020370 10.122585 0.000000 5.678243 2.589529 4.569038 2.186241 4.850464 4.489514 5.981312 3.894165 4.478643 7.122314 4.802275 6.239918 6.672577 2.173496 4.781661 8.279498 5.092789 7.534115 5.083553 8.464782 7.612834 1.116702 2.899759 4.713234 7.247168 5.234841 5.660343 7.337834 6.320612 3.102205 2.587380 5.204847 9.179769 5.704586 7.957090 5.690086 9.474725 1.784277 0.000000 2.651014 5.701046 5.210553 8.860707 4.077538 4.810075 4.530938 4.913973 6.125979 4.354821 4.608700 5.624162 2.181102 6.710973 7.066854 5.325677 5.798554 6.411934 6.932472 6.289384 1.103920 7.718019 9.887690 6.582469 3.827243 3.788826 6.093049 2.542310 3.109965 6.360105 7.304477 8.083004 5.597220 6.026560 7.347376 7.872556 7.156944 7.367019 8.116210 0.000000 2.664900 4.946299 4.546968 7.599673 4.088762 4.909704 4.962820 4.372170 6.307271 5.271922 4.653609 5.916506 2.180798 5.643637 7.273721 6.411165 5.897891 6.958577 7.105125 7.179945 1.103895 6.626081 8.599264 6.787390 4.903248 3.713530 6.073301 3.108611 2.538202 5.074941 6.318818 8.324647 6.905893 6.088145 7.789474 8.060500 8.139646 6.229956 7.223862 1.790480 0.000000 3.381447 5.988286 4.921602 8.836320 4.678082 5.791160 5.032425 5.060158 7.088478 5.170662 5.836064 5.773944 2.169395 6.700528 8.205372 6.001525 7.150566 6.536956 8.238066 6.643258 1.105480 7.899003 9.976312 7.363529 4.982083 5.037116 6.036520 2.531319 2.540456 6.148344 7.151064 9.191221 6.426517 7.461789 7.293492 9.242140 7.464144 7.677217 8.459052 1.792485 1.792004 0.000000 7.112289 4.039545 5.119618 1.028369 6.425334 6.545342 7.447787 5.046325 6.674066 8.769292 6.957606 7.379984 7.705515 2.700320 7.192743 9.847987 7.464014 8.636116 7.575170 9.793334 8.615848 2.090013 2.091096 6.687224 9.051480 7.166341 6.519960 8.408117 7.024399 3.113423 2.546828 7.570956 10.849454 8.023456 8.823549 8.206460 10.760096 2.981318 2.517584 9.360355 8.151345 9.242634 0.000000 8.156295 5.170230 6.970486 2.188172 7.534609 7.135471 8.738454 6.486868 7.138661 9.878489 7.158867 8.962782 9.070196 4.264877 7.166176 11.060501 7.194225 10.251988 7.195696 11.234110 9.802154 2.813617 1.117208 7.427948 9.937180 7.450546 8.290467 9.859586 8.618607 4.751926 4.593386 7.464925 11.951318 7.510785 10.592368 7.514333 12.235011 3.006809 2.785982 10.360386 9.202168 10.597056 2.594472 0.000000 7.676761 5.044383 6.756188 2.117407 7.377718 7.115262 8.740911 6.322490 7.463003 9.851570 6.922172 9.116978 8.478763 4.071062 7.618855 11.131663 7.098111 10.490133 7.444458 11.425808 8.973905 2.774212 1.105579 7.892790 9.803167 6.950198 8.481373 9.397156 8.011800 4.155628 4.682687 8.143165 11.997046 7.255682 10.920468 7.849915 12.478081 2.480673 3.326491 9.568847 8.227647 9.719159 2.984320 1.792864 0.000000 8.711347 5.801756 7.189526 2.117419 8.239370 8.134487 9.449811 6.983977 8.328564 10.685379 8.194968 9.571406 9.385313 4.555658 8.573452 11.868984 8.452008 10.879586 8.636179 11.961972 10.037696 3.426796 1.104271 8.551758 10.799750 8.305729 8.782744 10.228381 8.766011 4.699714 4.773070 8.960486 12.813471 8.750998 11.141953 9.065872 12.965267 3.678253 3.874925 10.737650 9.368342 10.694375 2.385606 1.798782 1.782206 0.000000 0.3237152 0.1635564 0.1459387 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= 264 264 264 265 265 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14790 LenP2D= 45856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 264 264 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.40727035525 -1016.55679529094 -0.149524935690 -1016.69095424918 -0.134158958248 -1015.70517333263 0.985780916556 -1016.74432260693 -1.039149274305 -1016.83917893358 -0.094856326647 -1016.84290280421 -0.003723870632 -1016.84362261710 -0.000719812883 -1016.84369209586 -0.000069478763 -1016.84370865899 -0.000016563128 -1016.84368347593 0.000025183057 -1016.84368689776 -0.000003421828 -1016.84368466142 0.000002236335 -1016.84368748745 -0.000002826028 -1016.84368758102 -0.000000093565 -1016.84368758203 -0.000000001018 -1016.84368758220 -0.000000000166 -1016.84368758228 -0.000000000075 -1016.84368758 18 1.013471068073e+03 -6.312763884715e+03 2.311518299612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20414086e-01 -5.27728615e-01 6.86924227e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011577879 -0.025682522 -0.022867863 -0.007680016 -0.013048150 -0.013081020 0.003037357 0.029233886 0.027856756 -0.001699579 0.011829529 -0.002437750 0.028128695 -0.010321515 -0.002736454 -0.008676153 0.062568322 -0.002602123 0.006357752 0.001431383 0.006779409 -0.012145034 -0.035087210 0.004502410 0.007222924 -0.019429780 0.021885964 -0.007717940 -0.003439160 -0.009914734 -0.006918777 -0.018676821 -0.023475790 -0.002547091 -0.004622357 0.013945256 0.003676160 0.044212719 -0.025535107 0.019840987 0.012585859 0.007319171 0.003860907 -0.005922547 0.012446086 -0.006357881 -0.000482309 -0.006418908 -0.002397738 -0.007963697 -0.010256471 -0.003278717 0.000171481 0.008181014 0.002726279 -0.013572507 -0.000142926 -0.012756022 0.004534793 0.004206921 0.001592166 -0.006924977 -0.011141840 -0.011658492 -0.002716860 -0.003848423 0.009114209 0.005303717 0.003344433 0.001064772 0.006340047 0.004412634 0.005857865 -0.000434260 -0.004992675 0.000179762 0.007318584 -0.002556696 0.006350817 0.001628774 0.000415223 -0.009003318 -0.001577289 0.008086636 0.005138008 0.000406716 0.012880483 0.002023183 0.005946308 0.002716514 -0.000573984 0.001960977 0.008615600 0.002325576 -0.003440786 0.005432598 -0.004585955 0.000234773 -0.004783640 -0.001045123 -0.003839699 -0.005411240 -0.001115294 0.001069716 0.006297071 0.001271978 -0.006632971 0.000103387 -0.006527224 0.001850312 0.001845603 0.002245000 0.002937456 -0.004818143 -0.003761133 -0.014388335 -0.001093577 -0.004671215 -0.001202063 -0.005478566 0.006253307 -0.000637348 -0.001487243 -0.000831042 0.006503944 0.000531005 -0.000259303 0.002847210 0.010414416 0.004628077 -0.014651678 -0.003529413 -0.001330795 0.001120371 -0.005489229 0.006219926 0.002657965 0.001881240 0.062568322 0.011598436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.88144821611 -1016.88145596633 -0.000007750215 -1016.88145592959 0.000000036733 -1016.88145599070 -0.000000061106 -1016.88145599339 -0.000000002686 -1016.88145599413 -0.000000000743 -1016.88145599415 -0.000000000023 -1016.88145599418 -0.000000000029 -1016.88145599 8 1.011754096749e+03 -6.226075559228e+03 2.269521634190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808596 -18.769537 -18.763443 -13.986193 -10.028900 -9.983119 -9.953366 -9.933175 -9.924836 -9.918363 -9.914165 -9.911483 -9.907869 -9.906741 -9.906570 -9.904495 -9.904115 -9.900013 -9.899712 -9.898626 -9.898415 -9.893601 -9.882782 -1.013282 -0.936063 -0.927733 -0.823926 -0.782768 -0.769253 -0.725113 -0.692659 -0.677098 -0.674449 -0.667017 -0.664470 -0.627619 -0.600160 -0.561690 -0.555905 -0.547976 -0.535004 -0.531703 -0.527335 -0.501521 -0.469598 -0.466104 -0.455029 -0.444242 -0.430527 -0.419168 -0.414196 -0.407363 -0.402716 -0.394323 -0.389221 -0.388530 -0.383550 -0.382182 -0.376716 -0.372566 -0.365400 -0.358127 -0.338947 -0.335939 -0.332376 -0.329003 -0.324386 -0.317022 -0.316262 -0.314065 -0.306971 -0.302515 -0.299481 -0.295957 -0.293010 -0.267910 -0.258748 -0.243794 -0.229985 -0.226370 -0.216977 -0.210651 -0.202984 -0.171189 -0.062162 -0.043117 -0.037830 -0.033497 -0.025802 0.037068 0.066804 0.073897 0.089580 0.093832 0.098642 0.099964 0.104897 0.106861 0.114518 0.121509 0.125612 0.132546 0.135303 0.137220 0.139010 0.141913 0.147029 0.149506 0.152962 0.159607 0.162772 0.168025 0.171467 0.176150 0.178580 0.180051 0.187868 0.190042 0.191804 0.196200 0.202874 0.205244 0.216514 0.225246 0.228950 0.231889 0.235476 0.241792 0.248217 0.252901 0.255261 0.256903 0.264075 0.268112 0.272983 0.275383 0.280750 0.287182 0.291667 0.296369 0.304726 0.308891 0.314307 0.324054 0.328218 0.337978 0.339733 0.344809 0.351169 0.356199 0.356930 0.359712 0.361362 0.367496 0.371779 0.373851 0.379610 0.391050 0.398968 0.404499 0.406547 0.411284 0.413851 0.425698 0.429174 0.431964 0.439870 0.452645 0.463067 0.467744 0.474743 0.476712 0.489663 0.492933 0.499214 0.508207 0.512138 0.529281 0.537496 0.565990 0.575063 0.579780 0.586163 0.596049 0.604151 0.625413 0.627826 0.628219 0.643182 0.653590 0.666330 0.684348 0.705099 0.711943 0.719649 0.725945 0.740602 0.753972 0.768692 0.796321 0.802258 0.832794 0.843510 0.864037 0.872737 0.895140 0.905596 0.911714 0.915409 0.922238 0.926318 0.948471 0.949470 0.958961 0.965917 0.969222 0.981641 0.991079 1.018791 1.026644 1.030916 1.042029 1.046553 1.061004 1.062382 1.071835 1.082505 1.089146 1.102596 1.106247 1.123679 1.125570 1.143067 1.158432 1.171133 1.181835 1.200912 1.215684 1.224553 1.272433 1.288329 1.300696 1.323254 1.361951 1.383634 1.398632 1.436759 1.485858 1.510460 1.530339 1.697010 1.808716 1.855501 22.300550 22.393936 22.477553 22.494565 22.525992 22.553033 22.558397 22.564563 22.568693 22.591189 22.620924 22.639174 22.654027 22.676558 22.686996 22.700983 22.741418 22.782571 22.792371 31.482642 41.509669 41.588242 41.589640 29.114948 29.117048 29.116503 22.050065 15.955439 15.957411 15.958252 15.959133 15.958351 15.954153 15.958863 15.953867 15.955885 15.955531 15.955774 15.954157 15.954183 15.955707 15.956018 15.955835 15.954356 15.954275 15.956623 2.471585 2.619323 2.646919 1.775084 1.525101 1.498025 1.583415 1.615949 1.574349 1.604271 1.626329 1.613920 1.673121 1.623531 1.501279 1.454470 1.445723 1.506087 1.505095 1.604788 1.621227 1.205678 1.113053 1.272547 1.285758 1.339611 1.483392 1.636060 1.088508 1.678655 1.405554 1.409515 1.396165 1.392281 1.277178 1.369434 1.229230 1.191199 1.326715 1.307314 1.443169 1.356951 1.296741 1.130274 1.324980 1.319901 1.114650 1.283522 1.675806 1.485396 1.485350 1.530468 2.086865 2.222108 2.068813 1.244869 1.221363 1.182295 1.659989 2.037808 1.645913 2.238631 1.519793 1.485268 1.449668 1.445198 1.977306 1.754185 1.670069 1.440736 1.734977 1.445108 1.226684 1.283944 1.285463 1.250660 1.173097 1.316614 1.141577 1.325838 1.258428 1.288478 1.275291 1.282078 1.309581 1.323812 1.240116 1.233162 1.548729 1.489096 1.198367 1.446278 1.410258 1.284816 1.200064 1.274904 1.929773 1.418083 1.342672 1.252132 1.601145 1.466365 1.078802 1.500442 1.286120 1.274541 1.489373 1.269545 1.294322 1.345163 1.409428 1.367655 1.485332 1.406715 1.464837 1.804077 1.815321 1.468054 1.553869 1.627492 1.557312 1.471000 1.602318 1.553180 1.668837 1.756121 1.771508 1.996371 2.018756 1.978014 1.997248 1.705807 1.788297 1.619090 1.734302 1.884626 1.830228 1.750914 1.971537 1.877622 2.107644 1.960133 1.989949 2.044208 2.219220 2.553628 2.154211 1.948642 2.045530 1.961427 2.111947 2.088939 2.163844 1.990145 1.766169 2.062728 2.083905 2.205105 1.916999 2.168913 2.225346 2.297433 2.784800 2.510826 2.478435 2.397650 2.027277 2.155723 1.976069 2.653357 2.409108 2.594080 2.296528 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13244 0.85926 0.94450 0.94800 1.31447 1.05465 1.02071 0.46034 0.26374 0.30242 1.13241 0.85922 0.95247 0.90578 0.98089 1.19742 1.23544 0.15888 0.38499 0.43876 1.13253 0.85914 0.97250 0.87386 1.30315 1.04428 1.03037 0.44411 0.23011 0.36641 1.15933 0.83111 0.83218 0.73660 0.89225 1.11686 1.03903 0.08702 0.37858 0.23120 1.17445 0.81352 0.72983 0.70043 0.88628 0.89038 0.74279 0.06014 -0.00122 0.00602 1.17438 0.81382 0.75153 0.44807 0.79719 0.86831 0.92014 0.16711 -0.15439 -0.16755 1.17438 0.81387 0.74898 0.43647 0.88343 0.82255 0.88318 -0.12071 0.09134 -0.09594 1.17464 0.81378 0.80074 0.29020 0.84651 0.84331 0.74310 0.04726 0.06215 0.17594 1.17437 0.81399 0.75193 0.54852 0.78255 0.91543 0.91919 0.22383 0.03024 0.21123 1.17438 0.81399 0.75225 0.55130 0.91314 0.80070 0.90082 0.00840 0.21642 0.21885 1.17438 0.81400 0.75239 0.56459 0.76061 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0.23936 0.51612 0.24097 0.51382 0.22516 0.51237 0.20809 0.51374 0.22474 0.51472 0.27012 0.51321 0.25036 0.51101 0.24162 0.51222 0.27282 0.51646 0.26083 0.51609 0.25680 0.51653 0.26070 0.51599 0.25816 0.51628 0.25914 0.51587 0.25578 0.51366 0.26113 0.51103 0.28260 0.50908 0.26588 0.50914 0.26577 0.50773 0.28384 0.50638 0.23759 0.51107 0.29406 0.51281 0.25742 0.51279 0.26354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.300520 -0.246252 -0.256440 -0.304158 -0.002622 0.381383 0.362443 0.202391 -0.371275 -0.350242 -0.407225 -0.397535 -0.238819 -0.262295 -0.236233 -0.240487 -0.224570 -0.237840 -0.248348 -0.242477 -0.685002 -0.376604 -0.622056 0.242917 0.261021 0.279538 0.261521 0.215161 0.236431 0.247375 0.214966 0.222706 0.227103 0.222767 0.225852 0.224582 0.228351 0.225211 0.206377 0.225049 0.225089 0.208429 0.256028 0.194871 0.229770 0.223669 0.00000 2.90810242e-01 -3.62803670e-01 4.34131962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7392 -0.9222 1.1035 1.6169 -118.8914 -137.2433 -125.7159 -5.5120 3.9340 -0.5646 8.3921 -9.9598 1.5676 -5.5120 3.9340 -0.5646 -36.7331 -79.3689 34.9892 -22.4168 -19.9406 50.8350 -9.8724 -0.2552 -4.0231 4.8227 -6077.6974 -2651.9117 -1730.0743 121.0528 35.2592 144.3822 -76.6841 -100.6142 13.4921 -1709.3564 -1297.0983 -686.9146 63.2689 -49.2412 43.9884 0 -1016.881456 6.84E-9 1.237E-5 6.2393546,-7.4048464,1.1654917,-4.098037,2.924813,-0.419765 C01 [X(C19H23N1O3)] 0.2908102 -0.3628037 0.434132 @ -0.000002400 0.000015030 0.000066588 0.000018761 0.000013270 0.000008465 -0.000002197 -0.000003001 -0.000001217 -0.000011240 -0.000015744 0.000003510 -0.000012845 -0.000008157 -0.000082006 -0.000005854 0.000024513 -0.000002359 -0.000003696 0.000017038 0.000025562 0.000022905 0.000010016 0.000002802 -0.000001233 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-0.000003791 0.000000620 -0.000000638 0.000000575 0.000003826 -0.000000584 -0.000000604 -0.000005615 0.000000559 -0.000005369 -0.000002692 0.000002004 0.000001857 -0.000000994 0.000001472 0.000001733 0.000001219 -0.000000151 0.000000854 0.000001038 0.000000783 0.000003689 -0.000004513 -0.000003246 -0.000000931 -0.000006151 0.000000878 0.000000060 -0.000005372 -0.000000715 0.000000166 -0.000005431 0.000001982 290.2081999999998 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000018260 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12048.inp" -scrdir="/scratch/" chk=000018260-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 000018260 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000038 0.093691 0.025454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.9183886047 276 644 276 84 84 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199489 0.000000 3.072852 2.317581 0.000000 6.705684 3.727830 5.104575 0.000000 1.496426 2.441941 2.498488 6.165861 0.000000 2.417051 2.679264 3.758182 6.184625 1.540635 0.000000 2.499233 3.705200 3.056250 7.347234 1.540149 2.532408 0.000000 2.407278 1.384260 1.256952 4.873904 1.555843 2.564038 2.591207 0.000000 3.742799 3.283594 4.442368 6.447872 2.556612 1.416508 2.978290 3.320418 0.000000 2.986283 4.897665 4.403841 8.604852 2.521049 3.047760 1.420850 3.883811 3.436770 0.000000 2.703159 3.283166 4.682682 6.404169 2.573668 1.414272 3.732622 3.478651 2.442783 3.974768 0.000000 3.667020 4.153836 2.988711 7.473013 2.615208 3.652212 1.415086 2.981464 3.760161 2.442018 4.973212 0.000000 1.485178 4.103166 3.102861 7.377493 2.542697 3.808799 2.974735 3.036465 5.029071 3.423872 4.183131 3.803717 0.000000 4.417511 1.493395 2.734310 2.446124 3.823336 4.166735 4.975260 2.442890 4.651318 6.260241 4.651174 5.155866 5.043691 0.000000 4.856187 4.235523 5.746537 6.899843 3.860393 2.454767 4.334032 4.574391 1.411273 4.561070 2.824328 5.122081 6.241558 5.486840 0.000000 4.319811 6.129291 5.377911 9.776937 3.836462 4.356282 2.460433 5.049179 4.466908 1.408818 5.318276 2.825904 4.484462 7.429584 5.493974 0.000000 4.107662 4.239709 5.937108 6.866702 3.871118 2.451231 4.880959 4.693066 2.818488 4.974150 1.413198 6.067582 5.581865 5.492757 2.442291 6.200663 0.000000 4.819886 5.554998 4.301086 8.799845 3.900342 4.797547 2.455204 4.395905 4.715510 2.815804 6.100971 1.415531 4.787470 6.529195 5.962538 2.441864 7.106732 0.000000 5.007902 4.646998 6.393082 7.102818 4.380730 2.840388 5.131811 5.147605 2.449210 5.228514 2.453096 6.137159 6.478772 5.868483 1.414538 6.285627 1.413530 7.055956 0.000000 5.090113 6.409776 5.341976 9.868574 4.383477 5.090627 2.845971 5.261502 5.021726 2.447260 6.252625 2.454390 5.079255 7.550200 6.133103 1.416034 7.171781 1.411573 7.128596 0.000000 2.406058 5.160405 4.434352 8.157362 3.812903 4.790345 4.368451 4.327398 6.128947 4.523530 4.746374 5.298079 1.528703 6.006086 7.186829 5.538126 6.050077 6.194443 7.158999 6.304116 0.000000 5.441421 2.419475 4.224662 1.476282 4.844496 4.732912 6.087738 3.709054 5.026750 7.277539 4.949256 6.372193 6.285518 1.530643 5.495360 8.490187 5.431719 7.730262 5.688937 8.693620 7.115522 0.000000 7.807718 4.900526 6.510506 1.474900 7.321255 7.116157 8.572900 6.157905 7.313231 9.760481 7.133327 8.791366 8.586774 3.794243 7.519967 10.971473 7.353250 10.121327 7.541936 11.139126 9.250235 2.487781 0.000000 4.148352 3.518043 4.252809 6.627065 2.750710 2.180078 2.708682 3.333848 1.096211 3.319358 3.437109 3.100684 5.227765 4.770523 2.173986 4.118553 3.914603 3.937325 3.440052 4.385925 6.500271 5.299324 7.602068 0.000000 2.758136 5.050830 4.896536 8.766495 2.674594 2.858894 2.173632 4.202306 3.459673 1.095876 3.418068 3.430862 3.412808 6.483096 4.388812 2.177960 4.349784 3.911643 4.774273 3.442569 4.217397 7.380200 9.827298 3.673147 0.000000 2.287081 3.498627 4.670019 6.535904 2.762856 2.165633 4.029667 3.590292 3.428137 4.248578 1.092548 5.320025 3.658771 4.752065 3.916819 5.631278 2.184839 6.480244 3.447128 6.618077 3.932736 5.152509 7.278819 4.333307 3.600468 0.000000 3.969336 3.718186 2.342131 6.706881 2.855932 3.951890 2.180804 2.611579 4.049769 3.438187 5.277951 1.093043 4.064020 4.464876 5.413611 3.918607 6.385082 2.172233 6.448838 3.438465 5.592094 5.739339 8.075216 3.354680 4.340096 5.607314 0.000000 2.128072 4.751991 3.492368 8.171283 2.808192 4.116732 2.624657 3.523670 5.161696 2.827186 4.689925 3.330441 1.107280 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4.990781 5.348747 2.174497 5.194752 3.920314 5.571777 7.178440 6.137811 1.096004 5.928257 3.437765 6.254029 2.180854 6.422477 8.197828 6.059121 7.941775 2.498386 5.143417 5.012778 5.839210 7.278642 7.531967 7.048971 6.389281 0.000000 4.992772 7.049187 6.398639 10.734361 4.693834 5.040936 3.450172 6.016001 5.144479 2.172834 5.821351 3.921701 5.152849 8.398722 5.996874 1.095815 6.580156 3.437081 6.667215 2.182324 5.993065 9.408451 11.886589 4.907695 2.506703 6.103456 5.014396 4.286995 5.894907 8.733988 8.471197 6.402335 0.000000 4.715322 5.005795 6.748655 7.323802 4.746995 3.441245 5.821873 5.529221 3.914665 5.832425 2.174935 7.063368 6.137459 6.146698 3.437320 7.062585 1.096192 8.108601 2.178848 8.116101 6.359809 5.954904 7.657131 5.010762 5.086156 2.515108 7.383036 6.685287 6.724954 6.523224 7.013929 4.346438 7.353719 0.000000 5.748778 6.144378 4.730532 9.106687 4.786557 5.710960 3.443485 5.020614 5.527976 3.911654 7.057625 2.175342 5.614436 6.940513 6.749892 3.437220 8.049045 1.095867 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6.837589 1.105584 2.654063 5.612169 7.323619 4.630469 6.317501 7.077281 5.867734 2.489254 3.103586 6.152489 9.527900 5.294221 8.755961 6.020371 10.122585 0.000000 5.678243 2.589529 4.569038 2.186241 4.850464 4.489514 5.981312 3.894165 4.478643 7.122314 4.802274 6.239918 6.672577 2.173496 4.781661 8.279498 5.092789 7.534115 5.083553 8.464782 7.612834 1.116702 2.899758 4.713233 7.247168 5.234841 5.660343 7.337835 6.320612 3.102205 2.587380 5.204847 9.179770 5.704586 7.957090 5.690086 9.474725 1.784278 0.000000 2.651014 5.701045 5.210553 8.860706 4.077538 4.810075 4.530939 4.913973 6.125979 4.354821 4.608700 5.624163 2.181102 6.710973 7.066854 5.325677 5.798554 6.411935 6.932473 6.289384 1.103919 7.718019 9.887690 6.582469 3.827244 3.788826 6.093049 2.542310 3.109965 6.360104 7.304477 8.083005 5.597220 6.026561 7.347376 7.872557 7.156944 7.367019 8.116211 0.000000 2.664900 4.946298 4.546968 7.599672 4.088761 4.909704 4.962820 4.372170 6.307271 5.271922 4.653608 5.916505 2.180797 5.643637 7.273720 6.411165 5.897890 6.958577 7.105125 7.179944 1.103895 6.626080 8.599264 6.787389 4.903248 3.713529 6.073300 3.108610 2.538201 5.074940 6.318818 8.324647 6.905893 6.088145 7.789474 8.060500 8.139645 6.229955 7.223862 1.790479 0.000000 3.381446 5.988285 4.921602 8.836320 4.678082 5.791161 5.032425 5.060158 7.088477 5.170662 5.836064 5.773944 2.169395 6.700528 8.205372 6.001525 7.150565 6.536956 8.238066 6.643258 1.105480 7.899003 9.976312 7.363529 4.982084 5.037116 6.036519 2.531318 2.540456 6.148344 7.151064 9.191221 6.426516 7.461789 7.293492 9.242140 7.464144 7.677217 8.459052 1.792484 1.792004 0.000000 7.112289 4.039544 5.119618 1.028369 6.425333 6.545341 7.447787 5.046324 6.674066 8.769291 6.957606 7.379984 7.705514 2.700320 7.192743 9.847987 7.464013 8.636115 7.575170 9.793334 8.615848 2.090013 2.091095 6.687223 9.051480 7.166341 6.519960 8.408117 7.024399 3.113423 2.546827 7.570956 10.849454 8.023456 8.823548 8.206460 10.760096 2.981318 2.517584 9.360355 8.151344 9.242634 0.000000 8.156296 5.170230 6.970486 2.188173 7.534609 7.135471 8.738454 6.486868 7.138661 9.878490 7.158867 8.962782 9.070197 4.264877 7.166176 11.060502 7.194225 10.251988 7.195697 11.234111 9.802154 2.813617 1.117208 7.427948 9.937181 7.450546 8.290467 9.859587 8.618607 4.751926 4.593387 7.464925 11.951318 7.510785 10.592368 7.514333 12.235011 3.006809 2.785983 10.360386 9.202168 10.597056 2.594472 0.000000 7.676762 5.044383 6.756188 2.117408 7.377718 7.115263 8.740911 6.322490 7.463004 9.851571 6.922172 9.116979 8.478764 4.071063 7.618855 11.131664 7.098111 10.490133 7.444459 11.425809 8.973906 2.774212 1.105579 7.892790 9.803168 6.950199 8.481373 9.397156 8.011800 4.155629 4.682687 8.143165 11.997046 7.255682 10.920469 7.849916 12.478081 2.480673 3.326491 9.568847 8.227648 9.719159 2.984320 1.792863 0.000000 8.711347 5.801756 7.189525 2.117419 8.239370 8.134488 9.449811 6.983976 8.328564 10.685379 8.194967 9.571406 9.385313 4.555658 8.573452 11.868984 8.452008 10.879586 8.636180 11.961972 10.037696 3.426796 1.104271 8.551757 10.799750 8.305729 8.782744 10.228381 8.766011 4.699714 4.773070 8.960486 12.813471 8.750998 11.141953 9.065872 12.965267 3.678253 3.874926 10.737650 9.368342 10.694375 2.385606 1.798783 1.782205 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,23,13,19,20,15,17,16,18,9,11,10,12,22,14,6,7,8,5,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1/rA:46OOO1NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1;s2;s9;s10;s11;s12;s15s17;s16s18;s13;s4s14;s4;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s21;s21;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3237152 0.1635564 0.1459387 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= 17020 NPrTT= 86457 LenC2= 14790 LenP2D= 45856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.47276303990 -1016.60562127998 -0.132858240075 -1016.68850309639 -0.082881816415 -1015.93641784041 0.752085255986 -1016.81331228885 -0.876894448439 -1016.85913747910 -0.045825190256 -1016.88027149959 -0.021134020482 -1016.88110311085 -0.000831611268 -1016.88115621087 -0.000053100018 -1016.88118089616 -0.000024685291 -1016.88142200479 -0.000241108624 -1016.88142208031 -0.000000075523 -1016.88142241545 -0.000000335140 -1016.88142252379 -0.000000108343 -1016.88142257244 -0.000000048650 -1016.88142257504 -0.000000002595 -1016.88142257527 -0.000000000230 -1016.88142257532 -0.000000000055 -1016.88142257532 0.000000000000 -1016.88142258 19 1.011754334653e+03 -6.226076189642e+03 2.269522043808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272985. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.27D+02 6.50D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.39D+02 4.11D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 4.45D-01 5.79D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.70D-04 6.74D-04. 88 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.40D-08 1.45D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.19D-12 9.81D-08. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.22D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.721 15.676 211.922 16.288 12.691 203.741 360.540 24.847 389.076 35.654 49.981 396.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5382.200S 2017-04-27T15:00:30.000+02:00 -18.80860 -18.76951 -18.76345 -13.98618 -10.02890 -9.98311 -9.95337 -9.93317 -9.92483 -9.91837 -9.91416 -9.91147 -9.90787 -9.90674 -9.90657 -9.90450 -9.90412 -9.90000 -9.89970 -9.89860 -9.89842 -9.89358 -9.88279 -1.01328 -0.93606 -0.92773 -0.82392 -0.78277 -0.76925 -0.72511 -0.69266 -0.67710 -0.67445 -0.66701 -0.66447 -0.62762 -0.60016 -0.56169 -0.55590 -0.54798 -0.53500 -0.53170 -0.52733 -0.50152 -0.46960 -0.46610 -0.45503 -0.44424 -0.43053 -0.41917 -0.41419 -0.40736 -0.40271 -0.39432 -0.38922 -0.38853 -0.38355 -0.38218 -0.37671 -0.37257 -0.36539 -0.35813 -0.33895 -0.33594 -0.33238 -0.32900 -0.32439 -0.31702 -0.31626 -0.31405 -0.30697 -0.30252 -0.29948 -0.29595 -0.29300 -0.26790 -0.25875 -0.24379 -0.22998 -0.22637 -0.21697 -0.21064 -0.20298 -0.17118 -0.06216 -0.04312 -0.03783 -0.03349 -0.02580 0.03707 0.06681 0.07390 0.08958 0.09384 0.09864 0.09995 0.10491 0.10686 0.11453 0.12151 0.12561 0.13255 0.13531 0.13722 0.13901 0.14192 0.14704 0.14952 0.15297 0.15962 0.16277 0.16803 0.17147 0.17615 0.17859 0.18006 0.18788 0.19005 0.19181 0.19622 0.20287 0.20525 0.21651 0.22524 0.22895 0.23189 0.23544 0.24181 0.24822 0.25291 0.25527 0.25693 0.26408 0.26815 0.27296 0.27539 0.28076 0.28716 0.29170 0.29641 0.30476 0.30891 0.31430 0.32406 0.32823 0.33798 0.33972 0.34479 0.35119 0.35619 0.35693 0.35973 0.36137 0.36750 0.37178 0.37385 0.37960 0.39107 0.39900 0.40454 0.40655 0.41130 0.41382 0.42568 0.42921 0.43197 0.43986 0.45265 0.46308 0.46774 0.47474 0.47670 0.48964 0.49293 0.49926 0.50823 0.51215 0.52928 0.53746 0.56600 0.57506 0.57976 0.58616 0.59605 0.60412 0.62542 0.62785 0.62821 0.64320 0.65356 0.66635 0.68437 0.70510 0.71195 0.71965 0.72597 0.74062 0.75400 0.76869 0.79634 0.80228 0.83283 0.84351 0.86405 0.87274 0.89516 0.90561 0.91172 0.91542 0.92223 0.92633 0.94846 0.94950 0.95896 0.96592 0.96923 0.98165 0.99108 1.01882 1.02665 1.03093 1.04203 1.04655 1.06101 1.06240 1.07184 1.08251 1.08914 1.10258 1.10627 1.12370 1.12560 1.14307 1.15841 1.17113 1.18184 1.20091 1.21570 1.22456 1.27244 1.28833 1.30069 1.32325 1.36194 1.38362 1.39861 1.43676 1.48585 1.51045 1.53032 1.69704 1.80870 1.85550 22.30055 22.39394 22.47755 22.49457 22.52600 22.55303 22.55840 22.56456 22.56870 22.59120 22.62093 22.63918 22.65403 22.67657 22.68700 22.70099 22.74142 22.78257 22.79238 31.48266 41.50967 41.58825 41.58965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.300727 -0.246224 -0.256448 -0.304166 -0.001850 0.381363 0.362073 0.202155 -0.371483 -0.350260 -0.407325 -0.397318 -0.238732 -0.262379 -0.236129 -0.240510 -0.224475 -0.237925 -0.248405 -0.242424 -0.685041 -0.376579 -0.622027 0.243079 0.261051 0.279477 0.261407 0.215172 0.236389 0.247389 0.214998 0.222693 0.227113 0.222746 0.225900 0.224592 0.228346 0.225209 0.206392 0.225051 0.225097 0.208434 0.256018 0.194859 0.229759 0.223663 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 O O N C C C C C C C C C C C C C C C C C C C -0.300727 -0.246224 -0.256448 -0.048147 -0.001850 0.381363 0.362073 0.202155 -0.128404 -0.089209 -0.127848 -0.135911 0.212829 0.200009 -0.013436 -0.013397 -0.001728 -0.012025 -0.023813 -0.014078 -0.026459 0.055022 0.026254 0.00000 3.46174072e-01 2.94695797e-01 -4.44043263e-01 2.38721041e+02 1.56762581e+01 2.11922143e+02 1.62880663e+01 1.26908178e+01 2.03741030e+02 -6.6743 -4.1275 -0.0005 0.0002 0.0005 3.7080 14.5664 28.5265 32.7767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4377 28.4395 32.7334 37.1410 42.6891 48.4207 59.4410 65.5252 91.4637 93.2690 105.1079 130.9260 139.5328 180.3904 195.4126 223.8646 225.7451 240.0752 243.7626 267.8352 269.4454 292.6267 301.2220 331.5661 341.9096 400.3654 402.7643 405.4896 448.9055 472.4732 509.0168 557.9490 615.6558 616.1046 642.3784 658.5727 665.7037 701.8008 703.9194 712.4122 752.3513 764.1210 785.6303 809.0401 813.3005 843.9133 854.3050 857.8431 874.4605 920.8428 928.3512 934.5766 958.3804 966.8577 971.7389 979.6512 982.8216 990.7616 991.6240 997.6564 998.3809 1029.2132 1032.4552 1032.9735 1039.9980 1084.4969 1085.0466 1090.3084 1110.2739 1120.4050 1140.6831 1148.5448 1155.3690 1168.6552 1170.6055 1173.4529 1187.7195 1197.3918 1202.7966 1218.6129 1229.9636 1258.6234 1266.2458 1315.8401 1316.3008 1327.2333 1363.1359 1378.5946 1382.8605 1386.0107 1392.2109 1434.0941 1434.8921 1436.6933 1452.9967 1460.0629 1467.7636 1471.4027 1479.9372 1481.6598 1482.2179 1488.4425 1497.3706 1499.6208 1589.6056 1592.8591 1596.5455 1610.1362 1613.8068 2880.9819 2896.2373 2982.0223 2991.1755 3005.3852 3018.5153 3037.0299 3040.6278 3078.9175 3088.0259 3088.7703 3098.2903 3119.5150 3123.6801 3128.0001 3133.1307 3141.0173 3145.8347 3158.0146 3159.7366 3175.2837 3182.2654 3451.2305 3.9994 3.5548 4.0609 3.2805 2.6828 3.0031 2.4214 4.4173 2.7870 3.0136 3.2619 3.5413 3.7640 3.2529 3.0507 1.7642 3.7258 1.8627 2.6357 3.3764 3.2037 4.7826 3.6669 7.7583 4.9224 2.8391 2.8673 3.3226 5.0680 3.9684 3.9202 4.2995 6.3824 6.4207 6.0105 2.7260 1.7989 2.0156 1.8461 4.1353 2.5920 2.1474 2.8953 1.1507 1.1033 3.5799 1.2632 1.2528 6.3187 1.5782 1.5445 7.3984 3.2133 2.5119 4.8788 1.4277 1.4048 5.9402 5.2911 1.3241 1.3467 2.1947 2.5499 2.5437 1.4923 1.5961 2.0398 1.6558 2.2189 1.5832 1.4874 2.2813 2.3263 2.8647 1.0536 1.0537 1.1659 1.4251 2.2104 1.5279 4.3014 1.1464 1.1174 1.3214 1.3095 1.3240 1.2874 8.0169 8.7752 1.4815 1.2677 2.2290 2.2236 1.1530 1.2017 1.0410 1.0755 1.0778 2.1651 1.0702 2.1583 1.0646 1.0633 1.0841 6.0267 6.7487 9.6685 5.9578 6.2301 1.0562 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