Gaussian 09 GINC-KIMIK2022 CBGUSER 000231864 EM64L-G09RevD.01 20-Dec-2017 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 312.23689999999976 0 1 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8932.inp" -scrdir="/scratch/" chk=000231864.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 000231864 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 13 5 12 29 6 13 30 6 8 9 8 10 11 26 10 27 28 31 32 33 14 15 16 17 18 19 20 34 21 35 22 36 23 37 24 38 24 39 25 40 25 41 42 43 1.2136 1.2145 1.4346 1.4107 1.0225 1.4387 1.4069 1.0198 1.4247 1.4001 1.4023 1.4029 1.4023 1.4933 1.0949 1.3946 1.0942 1.0884 1.0974 1.1002 1.1003 1.5006 1.5008 1.4008 1.4006 1.4009 1.4006 1.3978 1.0913 1.3976 1.0902 1.3978 1.0913 1.3977 1.0899 1.3989 1.0894 1.3993 1.0893 1.3989 1.0893 1.3992 1.0892 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 6 6 13 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 7 7 7 31 31 32 1 1 3 2 2 4 12 12 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 13 30 30 6 8 8 5 9 9 10 11 11 7 26 26 10 27 27 9 28 28 31 32 33 32 33 33 3 14 14 4 15 15 16 17 17 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 24 39 39 25 40 40 25 41 41 21 42 42 23 43 43 125.1292 115.8411 118.9053 123.9037 115.8241 120.0103 119.4104 121.1024 119.4803 120.1226 120.5742 119.2981 119.6507 119.5216 120.8231 120.5685 119.661 119.769 120.5225 119.4758 119.9976 120.3542 120.2216 119.4239 112.8434 111.4741 110.9611 107.0837 107.1754 106.9996 122.881 124.1881 112.9162 122.5659 124.2349 113.1845 118.7062 120.7109 120.5472 118.6439 120.8077 120.5142 119.5767 120.0069 120.4132 119.5625 120.3671 120.0651 119.6003 119.9694 120.4265 119.582 120.3779 120.0342 120.064 119.8695 120.0652 120.0822 119.8921 120.0251 120.0622 119.8736 120.0628 120.0844 119.8952 120.0198 120.1625 119.9266 119.9101 120.1514 119.9311 119.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 29 5 5 29 29 13 13 30 30 6 6 30 30 3 3 8 8 3 3 6 6 4 4 5 5 10 10 11 11 8 8 11 11 8 8 8 10 10 10 6 6 27 27 1 1 3 3 2 2 4 4 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 34 34 14 14 35 35 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 8 6 8 1 14 1 14 5 9 5 9 2 15 2 15 4 9 4 9 7 26 7 26 10 27 10 27 5 26 5 26 9 28 9 28 31 32 33 31 32 33 7 28 7 28 16 17 16 17 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 21 42 21 42 20 42 20 42 23 43 23 43 22 43 22 43 -155.6967 25.2591 28.4211 -150.6231 3.3857 -177.9588 179.152 -2.1925 -143.5891 37.2436 42.3071 -136.8601 2.9729 -178.3664 176.8429 -4.4965 5.9505 -174.8717 -174.9896 4.1882 176.4372 -3.9991 -2.6064 176.9574 176.3774 -4.3547 -2.7966 176.4713 -0.4038 -179.967 -179.6336 0.8032 1.8445 -178.3458 -178.936 0.8738 -170.4496 -49.9013 69.2514 10.3299 130.8781 -109.9691 -0.2172 179.9715 -179.4813 0.7074 58.7336 -119.1051 -119.9013 62.26 57.8791 -120.003 -120.7555 61.3624 -178.6742 0.6744 -0.8318 178.5168 178.3983 -0.7633 0.5995 -178.5621 -178.7624 0.5335 -0.8739 178.422 178.4922 -0.6255 0.6497 -178.468 0.4706 -179.9461 -178.8753 0.708 -0.0059 -179.7442 179.1582 -0.5801 0.4749 -179.9599 -178.8178 0.7475 -0.0265 -179.7502 179.0943 -0.6294 0.1167 179.8015 -179.4657 0.2191 -0.3508 179.9643 179.3871 -0.2977 0.1421 179.8065 -179.4223 0.2421 -0.368 179.9676 179.3554 -0.309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14415 LenP2D= 44298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00608 0.00817 0.00915 0.01200 0.01385 0.01431 0.01489 0.01561 0.01579 0.01667 0.01710 0.01746 0.01775 0.01940 0.02060 0.02069 0.02079 0.02089 0.02093 0.02096 0.02100 0.02101 0.02101 0.02102 0.02105 0.02105 0.02107 0.02107 0.02109 0.02111 0.02112 0.02114 0.02120 0.02133 0.02272 0.04697 0.04727 0.07182 0.07264 0.13952 0.15420 0.15815 0.15988 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16006 0.16010 0.16040 0.16074 0.16159 0.21572 0.21754 0.22000 0.22005 0.22014 0.22189 0.22359 0.22784 0.23455 0.23528 0.23689 0.24429 0.24745 0.24979 0.24995 0.24997 0.25070 0.25840 0.29104 0.31059 0.32692 0.33231 0.33651 0.33665 0.33972 0.34234 0.34414 0.34658 0.34661 0.34797 0.34833 0.34838 0.34850 0.34883 0.34891 0.34900 0.34925 0.34996 0.36604 0.39364 0.40057 0.41087 0.41605 0.41668 0.41701 0.41893 0.42511 0.43520 0.44214 0.44379 0.44473 0.44814 0.45003 0.45361 0.45634 0.45674 0.45823 0.45864 0.45989 0.46081 0.46815 0.47535 0.50000 0.80692 0.98041 RFO step: Lambda=-1.24117032D-07. 1 2 3 0.00198534 0.00000342 0.00000000 0.00000170 0.00000051 0.00000051 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 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 2.39806 2.39505 2.69506 2.64383 1.93404 2.70703 2.64878 1.93412 2.70255 2.67304 2.66810 2.67481 2.67977 2.86997 2.06399 2.66370 2.06333 2.07071 2.08518 2.08860 2.09154 2.85107 2.85119 2.68123 2.68512 2.68132 2.68493 2.66362 2.06898 2.66872 2.07385 2.66357 2.06905 2.66890 2.07404 2.67477 2.06995 2.67199 2.06994 2.67474 2.06989 2.67196 2.06993 2.07027 2.07029 2.23321 2.01040 2.03765 2.20536 2.03128 2.04177 2.04750 2.14417 2.09098 2.06477 2.13337 2.08456 2.07341 2.09544 2.11418 2.10656 2.07330 2.10332 2.09489 2.08096 2.10734 2.11367 2.08757 2.08184 1.94550 1.94277 1.94050 1.88566 1.87838 1.86768 2.14967 2.12566 2.00759 2.14311 2.12927 2.01045 2.04426 2.15927 2.07933 2.04394 2.15937 2.07957 2.10295 2.06082 2.11939 2.09984 2.11461 2.06758 2.10284 2.06110 2.11921 2.09980 2.11372 2.06852 2.09658 2.09159 2.09501 2.09726 2.09016 2.09569 2.09637 2.09198 2.09483 2.09695 2.09075 2.09541 2.09015 2.09778 2.09519 2.09057 2.09768 2.09486 -2.80907 0.36775 0.40184 -2.70453 0.13074 -3.03533 -3.08109 0.03602 -2.57223 0.60318 0.67801 -2.42976 0.14488 -3.02451 -3.10594 0.00786 0.14207 -3.03237 -3.03363 0.07512 3.05404 -0.08917 -0.05149 3.08849 3.06200 -0.07995 -0.04540 3.09583 -0.00209 3.14114 -3.12483 0.01841 0.03249 -3.12414 -3.12817 -0.00161 -2.98830 -0.88157 1.19898 0.17260 2.27932 -1.92331 -0.00848 -3.13509 3.13347 0.00687 0.36949 -2.74403 -2.74800 0.42167 0.37406 -2.74057 -2.73998 0.42858 -3.13842 -0.00531 -0.02357 3.10954 3.13242 0.04317 0.01943 -3.06981 -3.13950 -0.00626 -0.02359 3.10966 3.13371 0.04421 0.01960 -3.06990 0.00972 -3.13516 -3.12310 0.01520 -0.00147 -3.12987 3.08916 -0.03923 0.00957 -3.13529 -3.12339 0.01493 -0.00162 -3.12981 3.08921 -0.03898 0.00851 3.13754 -3.12979 -0.00077 -0.01260 3.14154 3.11576 -0.01329 0.00868 3.13759 -3.12964 -0.00073 -0.01262 -3.14155 3.11553 -0.01339 0.00006 0.00005 -0.00004 -0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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-0.00003 -0.00106 -0.00103 -0.00106 -0.00113 -0.00110 -0.00113 -0.00007 0.00003 0.00005 0.00014 0.00088 0.00108 0.00102 0.00122 -0.00145 -0.00184 -0.00114 -0.00154 0.00004 0.00007 -0.00015 -0.00013 -0.00015 -0.00013 0.00006 0.00007 -0.00004 -0.00025 0.00033 0.00012 0.00007 -0.00015 -0.00033 -0.00055 0.00013 0.00017 0.00010 0.00015 0.00006 0.00001 0.00004 0.00000 -0.00018 -0.00011 0.00004 0.00011 0.00017 -0.00004 0.00039 0.00018 -0.00002 -0.00006 -0.00006 -0.00010 -0.00008 -0.00004 -0.00003 0.00001 0.00002 0.00007 -0.00005 0.00000 -0.00001 -0.00006 0.00019 0.00014 0.00012 0.00011 -0.00026 -0.00021 0.00001 0.00023 -0.00015 0.00004 0.00004 -0.00008 -0.00025 0.00011 -0.00015 0.00011 0.00001 0.00011 0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00005 -0.00001 -0.00009 -0.00009 -0.00006 -0.00012 -0.00006 0.00000 0.00013 -0.00002 -0.00006 0.00000 0.00008 0.00003 0.00007 0.00000 -0.00011 0.00000 0.00004 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00007 -0.00054 0.00043 0.00000 -0.00006 0.00013 -0.00006 0.00003 -0.00016 0.00014 0.00009 -0.00007 -0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00006 -0.00002 0.00007 -0.00009 -0.00010 -0.00010 0.00014 0.00010 0.00006 0.00018 -0.00025 0.00008 0.00009 -0.00019 0.00010 0.00019 -0.00029 0.00009 0.00009 -0.00010 0.00001 -0.00005 0.00011 -0.00005 -0.00004 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00029 -0.00027 0.00004 -0.00002 -0.00002 -0.00002 -0.00009 0.00011 0.00003 -0.00005 0.00002 0.00001 -0.00011 0.00010 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 0.00006 -0.00098 -0.00117 -0.00290 -0.00309 -0.00096 -0.00074 0.00098 0.00120 0.00359 0.00324 0.00479 0.00444 0.00031 0.00038 -0.00087 -0.00080 -0.00103 -0.00069 -0.00084 -0.00051 0.00052 0.00043 0.00032 0.00023 0.00070 0.00063 0.00035 0.00028 0.00003 0.00012 -0.00006 0.00003 -0.00019 -0.00026 -0.00010 -0.00017 -0.00139 -0.00134 -0.00140 -0.00148 -0.00143 -0.00149 0.00000 0.00007 0.00007 0.00013 0.00163 0.00210 0.00140 0.00187 -0.00139 -0.00154 -0.00146 -0.00162 0.00030 0.00020 -0.00016 -0.00026 -0.00049 -0.00058 -0.00001 -0.00010 0.00011 -0.00007 0.00026 0.00007 -0.00014 -0.00044 -0.00030 -0.00059 0.00022 0.00027 0.00032 0.00036 0.00013 0.00020 0.00021 0.00028 -0.00008 0.00000 0.00011 0.00019 0.00016 0.00007 0.00047 0.00038 -0.00011 -0.00016 -0.00015 -0.00020 -0.00006 -0.00002 -0.00014 -0.00009 -0.00006 0.00001 -0.00014 -0.00007 0.00003 -0.00005 0.00011 0.00003 2.39819 2.39517 2.69481 2.64362 1.93406 2.70726 2.64863 1.93416 2.70259 2.67296 2.66785 2.67492 2.67962 2.87008 2.06399 2.66381 2.06336 2.07071 2.08515 2.08857 2.09150 2.85112 2.85117 2.68114 2.68503 2.68126 2.68481 2.66356 2.06897 2.66885 2.07382 2.66351 2.06905 2.66899 2.07407 2.67483 2.06995 2.67189 2.06994 2.67478 2.06989 2.67191 2.06992 2.07026 2.07028 2.23327 2.01038 2.03772 2.20482 2.03171 2.04177 2.04744 2.14430 2.09092 2.06480 2.13320 2.08470 2.07350 2.09536 2.11417 2.10651 2.07334 2.10333 2.09486 2.08100 2.10732 2.11362 2.08755 2.08192 1.94541 1.94267 1.94041 1.88580 1.87849 1.86774 2.14984 2.12541 2.00767 2.14320 2.12908 2.01055 2.04445 2.15898 2.07941 2.04402 2.15927 2.07959 2.10290 2.06092 2.11933 2.09980 2.11468 2.06756 2.10285 2.06109 2.11921 2.09980 2.11401 2.06825 2.09662 2.09156 2.09500 2.09724 2.09006 2.09580 2.09640 2.09192 2.09486 2.09695 2.09064 2.09551 2.09013 2.09775 2.09524 2.09052 2.09768 2.09492 -2.81005 0.36658 0.39894 -2.70762 0.12978 -3.03607 -3.08011 0.03722 -2.56864 0.60643 0.68280 -2.42532 0.14519 -3.02413 -3.10681 0.00706 0.14104 -3.03307 -3.03447 0.07461 3.05455 -0.08874 -0.05117 3.08872 3.06270 -0.07932 -0.04506 3.09611 -0.00206 3.14127 -3.12489 0.01844 0.03230 -3.12440 -3.12827 -0.00178 -2.98969 -0.88291 1.19758 0.17111 2.27789 -1.92481 -0.00848 -3.13502 3.13354 0.00700 0.37111 -2.74193 -2.74660 0.42354 0.37267 -2.74211 -2.74144 0.42696 -3.13813 -0.00511 -0.02373 3.10929 3.13192 0.04259 0.01942 -3.06991 -3.13939 -0.00633 -0.02333 3.10973 3.13357 0.04378 0.01930 -3.07049 0.00994 -3.13489 -3.12278 0.01557 -0.00135 -3.12968 3.08938 -0.03895 0.00949 -3.13529 -3.12328 0.01512 -0.00146 -3.12974 3.08968 -0.03860 0.00840 3.13738 -3.12995 -0.00096 -0.01266 3.14152 3.11562 -0.01338 0.00861 3.13760 -3.12978 -0.00080 -0.01260 3.14158 3.11564 -0.01336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.009603 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.632028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 13 5 12 29 6 13 30 6 8 9 8 10 11 26 10 27 28 31 32 33 14 15 16 17 18 19 20 34 21 35 22 36 23 37 24 38 24 39 25 40 25 41 42 43 1.269 1.2674 1.4262 1.3991 1.0235 1.4325 1.4017 1.0235 1.4301 1.4145 1.4119 1.4154 1.4181 1.5187 1.0922 1.4096 1.0919 1.0958 1.1034 1.1052 1.1068 1.5087 1.5088 1.4188 1.4209 1.4189 1.4208 1.4095 1.0949 1.4122 1.0974 1.4095 1.0949 1.4123 1.0975 1.4154 1.0954 1.414 1.0954 1.4154 1.0953 1.4139 1.0954 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 6 6 13 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 7 7 7 31 31 32 1 1 3 2 2 4 12 12 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 13 30 30 6 8 8 5 9 9 10 11 11 7 26 26 10 27 27 9 28 28 31 32 33 32 33 33 3 14 14 4 15 15 16 17 17 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 24 39 39 25 40 40 25 41 41 21 42 42 23 43 43 127.9535 115.1875 116.749 126.3578 116.3837 116.9847 117.3132 122.8518 119.8044 118.3028 122.2329 119.4363 118.7977 120.0597 121.1336 120.6971 118.7916 120.5112 120.0282 119.2299 120.7418 121.1046 119.609 119.2809 111.4691 111.3123 111.1825 108.0405 107.6233 107.0104 123.1668 121.7912 115.0267 122.7912 121.9984 115.1905 117.1273 123.7169 119.1366 117.109 123.7226 119.1508 120.4902 118.076 121.4319 120.3118 121.1584 118.4637 120.4841 118.0921 121.422 120.3095 121.1075 118.5176 120.1254 119.839 120.0353 120.1642 119.7571 120.0744 120.1133 119.8614 120.0251 120.1461 119.7914 120.0581 119.7568 120.1938 120.0455 119.7811 120.1883 120.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 29 29 5 5 29 29 13 13 30 30 6 6 30 30 3 3 8 8 3 3 6 6 4 4 5 5 10 10 11 11 8 8 11 11 8 8 8 10 10 10 6 6 27 27 1 1 3 3 2 2 4 4 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 34 34 14 14 35 35 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 8 6 8 1 14 1 14 5 9 5 9 2 15 2 15 4 9 4 9 7 26 7 26 10 27 10 27 5 26 5 26 9 28 9 28 31 32 33 31 32 33 7 28 7 28 16 17 16 17 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 25 40 25 40 25 41 25 41 21 42 21 42 20 42 20 42 23 43 23 43 22 43 22 -160.9476 21.0708 23.0236 -154.958 7.4909 -173.9118 -176.5334 2.0638 -147.3779 34.5597 38.8472 -139.2153 8.3011 -173.2915 -177.957 0.4505 8.1398 -173.7421 -173.8142 4.3039 174.9833 -5.1092 -2.9499 176.9575 175.4397 -4.5808 -2.6014 177.378 -0.1198 179.9743 -179.0396 1.0546 1.8616 -178.9998 -179.2307 -0.0921 -171.2169 -50.5104 68.6963 9.8891 130.5956 -110.1978 -0.4861 -179.6275 179.5348 0.3934 21.17 -157.2214 -157.4486 24.16 21.4321 -157.0231 -156.9893 24.5556 -179.8185 -0.3045 -1.3503 178.1636 179.4743 2.4736 1.1134 -175.8874 -179.8802 -0.3586 -1.3515 178.1701 179.5483 2.5332 1.1229 -175.8922 0.5568 -179.6314 -178.9407 0.8711 -0.0845 -179.3285 176.9961 -2.2479 0.5481 -179.6391 -178.9573 0.8555 -0.0927 -179.3251 176.9987 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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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 1.13243 0.85924 0.97166 0.84105 1.18102 1.20871 1.02602 0.31409 0.32107 0.33868 1.13244 0.85923 0.97228 0.84065 1.23877 1.13852 1.03622 0.37572 0.28143 0.31149 1.15917 0.83108 0.82188 0.75878 0.99014 0.98471 1.13547 0.15667 0.20351 0.46202 1.15917 0.83108 0.82081 0.75690 0.99190 1.01419 1.10640 0.16796 0.25517 0.40790 1.17433 0.81395 0.75912 0.33021 0.92419 0.83675 0.82889 -0.11444 -0.05402 0.19532 1.17430 0.81402 0.75416 0.34665 0.88168 0.86606 0.84918 -0.11816 -0.05071 0.20315 1.17437 0.81396 0.75850 0.37390 0.92034 0.91656 0.75890 -0.21432 -0.21742 0.20632 1.17430 0.81394 0.74741 0.57153 0.95707 0.90907 0.78158 0.20985 0.06206 0.23751 1.17434 0.81400 0.75515 0.52197 0.96113 0.90952 0.76247 0.16235 0.00131 0.23205 1.17435 0.81401 0.74999 0.55526 0.91795 0.93899 0.77782 0.09275 0.21238 0.25109 1.17415 0.81428 0.72397 0.72706 0.92130 0.90110 0.92913 0.22060 0.18918 0.23113 1.17445 0.81393 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0.91277 0.21966 0.14890 -0.01696 1.17440 0.81414 0.75741 0.51553 0.79773 0.90009 0.91935 0.21599 0.16184 -0.02559 0.50758 0.20156 0.51106 0.21506 0.51929 0.23933 0.49179 0.18533 0.49315 0.18756 0.51398 0.26111 0.51036 0.25465 0.51014 0.25496 0.51548 0.22585 0.51756 0.22465 0.51543 0.22545 0.51787 0.22552 0.51825 0.24497 0.51836 0.24537 0.51829 0.24499 0.51845 0.24555 0.51813 0.24523 0.51819 0.24527 -0.4914 4.3923 -0.5697 4.4563 -159.2264 -125.3428 -135.7680 -5.4230 9.1693 2.3076 -19.1140 14.7696 4.3444 -5.4230 9.1693 2.3076 -46.5721 0.9073 -1.7190 24.2094 85.3039 -15.7032 -7.0200 36.7600 -0.3463 -13.4015 -8298.2622 -5638.3335 -742.5669 -108.0289 -316.7463 135.5581 -36.5814 -301.3476 -72.1993 -1999.8708 -1310.8481 -1156.3719 -47.4043 -64.3771 26.5243 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 0 312.23689999999976 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.022064 0.000000 2.347398 4.768176 0.000000 4.944785 2.344192 2.769546 0.000000 2.974502 4.226110 1.426167 2.457635 0.000000 4.332488 2.942999 2.439460 1.432498 1.430126 0.000000 4.305318 5.297383 3.780804 4.278179 2.459379 2.848730 0.000000 2.959703 5.245313 2.494687 3.752987 1.414510 2.461109 1.415449 0.000000 5.339576 3.011459 3.732958 2.490582 2.454262 1.411898 2.462329 2.828586 0.000000 5.322781 4.316716 4.243214 3.769323 2.820793 2.443809 1.418075 2.438904 1.409568 0.000000 4.998710 6.714562 5.035387 5.796201 3.847647 4.367415 1.518720 2.542353 3.857176 2.558219 0.000000 1.269000 6.157994 1.399054 4.100391 2.538817 3.760567 4.494028 3.083685 4.975477 5.261633 5.478741 0.000000 6.291437 1.267409 4.028045 1.401673 3.729135 2.529307 5.273620 4.952654 3.095052 4.487848 6.773393 5.368245 0.000000 2.429790 6.809593 2.453463 4.839209 3.832061 4.860435 5.945380 4.539786 6.185062 6.631513 6.941792 1.508720 5.931207 0.000000 7.063695 2.430912 4.850485 2.457922 4.879349 3.833189 6.657436 6.203846 4.521185 5.921936 8.170488 6.041953 1.508784 6.312193 0.000000 2.862503 8.147231 3.702344 6.076056 5.002959 6.091604 6.947189 5.536852 7.392082 7.751161 7.795697 2.498299 7.203159 1.418847 7.468983 0.000000 3.702455 6.451542 2.935633 4.801142 4.319436 5.086065 6.575952 5.239089 6.441395 7.071138 7.689119 2.583632 5.623205 1.420905 5.854991 2.448530 0.000000 8.278621 2.866143 6.001783 3.704887 6.061775 4.997217 7.761341 7.366598 5.550053 6.943821 9.257733 7.189736 2.498150 7.318273 1.418894 8.496929 6.642296 0.000000 6.944001 3.702236 4.975876 2.941911 5.191967 4.333199 7.121488 6.536239 5.171980 6.521316 8.622515 5.969598 2.583669 6.134588 1.420804 7.098635 5.819600 2.448661 0.000000 4.262397 9.016223 4.881838 7.052540 6.253559 7.247189 8.291856 6.877236 8.595408 9.045400 9.163389 3.808351 8.043552 2.455474 8.113156 1.409525 2.826130 9.004468 7.681986 0.000000 4.867287 7.523189 4.331945 5.993494 5.724164 6.428638 7.985511 6.641796 7.796332 8.472727 9.074420 3.866357 6.670312 2.457413 6.662159 2.824664 1.412225 7.285034 6.523743 2.447311 0.000000 9.222177 4.265953 7.028677 4.884980 7.245728 6.252627 9.064275 8.595243 6.873641 8.277771 10.572489 8.099589 3.808207 8.040110 2.455417 9.098006 7.289805 1.409499 2.826289 9.437985 7.714802 0.000000 8.050157 4.868252 6.180126 4.337651 6.539044 5.738609 8.525654 7.898672 6.574083 7.928811 10.023824 7.043683 3.866458 6.985050 2.457379 7.813236 6.554191 2.824891 1.412321 8.191057 7.005677 2.447586 0.000000 5.095712 8.742652 5.138100 7.019025 6.559557 7.394484 8.751745 7.355035 8.775633 9.367635 9.739619 4.346884 7.811676 2.839854 7.753728 2.448024 2.449570 8.456187 7.421721 1.415425 1.413959 8.798692 7.814988 0.000000 9.121630 5.097851 7.107081 5.142272 7.453189 6.566906 9.405383 8.831495 7.315993 8.713694 10.920323 8.035930 4.346544 7.889912 2.839455 8.785077 7.248483 2.447840 2.449417 9.057651 7.581699 1.415411 1.413943 8.494097 0.000000 2.306070 6.234556 2.726540 4.616002 2.163781 3.443594 2.183171 1.092215 3.920605 3.436175 2.756204 2.791097 5.872201 4.233189 7.040783 5.047604 5.113393 8.212461 7.276383 6.408729 6.461856 9.392572 8.590008 7.020412 9.562580 0.000000 6.356345 2.487298 4.600046 2.722811 3.441173 2.165921 3.453295 3.920422 1.091868 2.180024 4.736714 5.906788 2.837184 7.020935 4.207875 8.254292 7.149467 5.094770 4.982523 9.399714 8.449836 6.416212 6.328546 9.489165 6.949009 5.012421 0.000000 6.343132 4.811401 5.338119 4.653156 3.916476 3.431867 2.178792 3.433046 2.167595 1.095772 2.766588 6.343594 5.177263 7.723132 6.609564 8.832660 8.150249 7.541672 7.270218 10.135043 9.548999 8.885229 8.657654 10.459137 9.385311 4.346167 2.503700 0.000000 3.228674 4.279852 1.023451 2.407230 2.079369 2.578033 4.506344 3.343035 3.957485 4.728582 5.849216 2.072129 3.464477 2.539029 4.120563 3.893420 2.519003 5.177168 4.309099 4.860700 3.852023 6.156770 5.451606 4.847061 6.275180 3.689671 4.650472 5.799213 0.000000 4.609824 3.228701 2.578982 1.023494 2.684969 2.098248 4.780723 4.040375 3.301040 4.471162 6.269009 3.720889 2.077051 4.309363 2.548905 5.432723 4.345966 3.904187 2.527722 6.361635 5.467491 4.872163 3.861322 6.377784 4.857652 4.749178 3.613332 5.408077 2.170841 0.000000 6.038219 6.946073 5.926793 6.291444 4.635580 4.881683 2.179622 3.459328 4.073387 2.669289 1.103430 6.481613 7.136317 7.955189 8.559417 8.835669 8.662612 9.603699 9.062166 10.208588 10.060975 10.937021 10.467110 10.766015 11.330865 3.819932 4.764605 2.422262 6.681631 6.846199 0.000000 4.701704 7.460710 5.206941 6.258676 4.166443 4.874085 2.179037 2.805442 4.543265 3.346905 1.105238 5.409355 7.365623 6.883624 8.681367 7.560801 7.803950 9.857557 8.972910 8.951738 9.159415 11.119577 10.346442 9.674929 11.343377 2.701733 5.467543 3.627630 6.123545 6.576724 1.787309 0.000000 5.187068 7.097952 5.293875 6.298350 4.239426 4.881520 2.178595 2.924338 4.464005 3.230435 1.106797 5.653220 7.232582 7.031069 8.658104 7.895426 7.704613 9.666484 9.202379 9.215026 9.052997 11.004129 10.601921 9.738634 11.430601 2.928434 5.349382 3.435275 6.078714 6.805700 1.783832 1.778280 0.000000 2.514280 8.611469 3.981666 6.433753 5.105175 6.284172 6.793037 5.423146 7.496857 7.708431 7.499069 2.648996 7.669611 2.161957 8.022769 1.094855 3.430137 9.152081 7.594502 2.189751 3.919107 9.798764 8.367453 3.449528 9.440865 4.811656 8.414015 8.759470 4.405814 5.790090 8.536325 7.118226 7.649571 0.000000 4.054842 5.562282 2.688142 4.173903 3.911462 4.494849 6.159688 4.928249 5.801279 6.507339 7.351062 2.844177 4.851160 2.199309 5.182697 3.452467 1.097432 5.879139 5.387809 3.922236 2.162414 6.636650 6.210625 3.432329 6.785098 4.982452 6.439608 7.554979 2.035066 3.907699 8.267121 7.617672 7.339168 4.346382 0.000000 8.603579 2.519537 6.267982 3.982748 6.200295 5.091193 7.700111 7.420905 5.472868 6.813491 9.152904 7.523975 2.648990 7.720967 2.162209 8.985182 6.990316 1.094895 3.430356 9.529066 7.681197 2.189656 3.919379 8.940730 3.449361 8.302633 4.945697 7.327990 5.462830 4.415879 9.447419 9.854305 9.482060 9.655876 6.107682 0.000000 6.230413 4.052194 4.469386 2.694710 4.663207 3.932073 6.572268 5.948598 4.826534 6.082524 8.035164 5.374150 2.843408 5.666219 2.198764 6.543861 5.601763 3.452331 1.097535 7.240199 6.406695 3.922522 2.163176 7.177935 3.432715 6.641343 4.784041 6.872597 3.979040 2.038448 8.498998 8.277402 8.684895 6.911636 5.307373 4.346188 0.000000 4.916444 10.048845 5.832511 8.024395 7.163593 8.194292 9.105386 7.698006 9.524909 9.921009 9.891774 4.671349 9.046359 3.445825 9.076455 2.173255 3.921491 9.987288 8.549902 1.095372 3.440736 10.361390 8.989177 2.180674 9.891347 7.149780 10.348178 11.002581 5.883957 7.290411 10.944012 9.583117 9.952992 2.525586 5.017438 10.554209 8.056857 0.000000 5.827664 7.560454 5.002076 6.316403 6.328691 6.876228 8.603470 7.319784 8.214194 8.977537 9.742014 4.754398 6.782731 3.447716 6.662750 3.919889 2.174796 7.077530 6.632613 3.441137 1.095365 7.415009 6.996719 2.179768 7.373353 7.231328 8.774925 10.027568 4.361503 5.867182 10.695834 9.922826 9.680831 5.014182 2.479244 7.414783 6.695016 4.347738 0.000000 10.180621 4.921070 7.954002 5.835100 8.166912 7.159401 9.931107 9.499826 7.711232 9.102958 11.426209 9.030080 4.671386 8.913566 3.445919 9.983733 8.059495 2.173445 3.921619 10.251441 8.393447 1.095340 3.440825 9.510138 2.180525 10.305032 7.194805 9.660010 7.050972 5.895738 11.764876 12.026595 11.810207 10.734148 7.362194 2.525768 5.017689 11.180730 7.975238 0.000000 8.232282 5.828312 6.589229 5.008706 7.030215 6.349004 9.043866 8.358428 7.230378 8.531433 10.510708 7.295678 4.754860 7.170282 3.447906 7.824428 6.855460 3.920110 2.175247 8.137356 7.215969 3.441210 1.095360 7.848260 2.179574 8.977951 7.052007 9.282648 5.936474 4.369680 10.977655 10.730972 11.137959 8.316682 6.678100 5.014452 2.480857 8.833425 7.284751 4.347493 0.000000 6.165981 9.608986 6.210604 7.971356 7.633524 8.424049 9.839463 8.445467 9.811666 10.437814 10.824870 5.442254 8.677175 3.935392 8.499527 3.441092 3.441810 9.095556 8.130980 2.182513 2.179600 9.308070 8.373183 1.095538 8.959019 8.105525 10.491352 11.527881 5.863284 7.314927 11.854092 10.758670 10.801443 4.358995 4.332228 9.595530 7.957032 2.514672 2.511426 9.948700 8.355893 0.000000 10.017723 6.168342 8.076207 6.214753 8.491327 7.642124 10.478502 9.876418 8.402295 9.798122 11.992288 8.927898 5.441926 8.671501 3.935004 9.472445 7.992862 3.440923 3.441611 9.622510 8.175223 2.182450 2.179392 9.004811 1.095549 10.578315 8.025024 10.465459 7.233557 5.873786 12.408301 12.391292 12.508168 10.147911 7.598630 4.358827 4.332700 10.396850 7.906594 2.514387 2.510831 9.362348 0.000000 0.2008977 0.1618317 0.0956262 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= 276 276 276 276 277 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14389 LenP2D= 44176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.90D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1069.12908600457 -1068.95936114064 0.169724863933 -1069.43030886140 -0.470947720761 -1069.48271851021 -0.052409648805 -1069.60159695685 -0.118878446642 -1069.60834610391 -0.006749147061 -1069.60907667549 -0.000730571580 -1069.60920493020 -0.000128254710 -1069.60921741236 -0.000012482155 -1069.60935578525 -0.000138372891 -1069.60935570880 0.000000076445 -1069.60935622794 -0.000000519136 -1069.60935635049 -0.000000122552 -1069.60935638816 -0.000000037674 -1069.60935639153 -0.000000003368 -1069.60935639163 -0.000000000097 -1069.60935639161 0.000000000021 -1069.60935639165 -0.000000000046 -1069.60935639 18 1.065327749866e+03 -6.392676147399e+03 2.306660637868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93334002e-01 1.72805781e+00 -2.24152081e-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 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053146141 -0.040599674 -0.030399303 -0.032739352 -0.047828289 0.041819123 -0.004352523 -0.006675183 0.000002605 0.008897824 -0.006749880 0.000706875 -0.000729500 0.012279753 0.000783838 -0.003245571 0.007858090 -0.000904414 0.001570349 -0.003195370 -0.001211025 0.009367746 -0.002513057 0.001516350 -0.013015886 -0.000646838 -0.001374485 -0.002400816 -0.003718485 0.000385561 0.008496708 -0.009201725 0.000383567 -0.053820279 0.036909890 0.026302319 0.032589582 0.044514682 -0.036916916 -0.002395396 -0.010525962 -0.003191147 0.005583766 -0.009437173 0.003222288 0.003725437 -0.000787993 -0.008579370 -0.004904102 -0.003529466 0.006241053 -0.001806397 -0.000826050 0.009164171 0.004479086 -0.002635802 -0.006829662 0.003241411 0.005160989 -0.008473250 -0.000726655 0.004404273 0.010005077 -0.002964898 0.004881512 0.008676587 -0.002124455 0.003381668 -0.010086290 0.001942615 0.011089290 0.003403604 -0.005244589 0.009808558 -0.003590943 -0.003146833 -0.000251633 0.000039633 0.002015071 0.000979475 -0.000814129 -0.001177138 -0.004583383 -0.000598102 0.001176464 0.003312147 -0.001221708 -0.002508269 0.005825463 0.000181664 -0.003386377 -0.002712944 -0.000685666 0.003231926 0.000732704 -0.001526851 0.002550144 -0.000992817 0.003830777 0.000242224 -0.001686510 -0.002093770 -0.001132487 -0.002793428 0.002846092 0.000540689 -0.001477735 0.002154202 0.001384041 -0.002819670 -0.003029936 0.001038295 0.002660264 -0.002971342 -0.000141675 0.001477885 0.003966206 -0.001215980 0.002623844 0.002994760 -0.000921010 0.001090483 -0.004066937 0.000820788 0.003789961 0.000893890 -0.001940116 0.003408137 -0.000954997 0.053820279 0.013162106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.63035562574 -1069.63038745354 -0.000031827801 -1069.63038496336 0.000002490185 -1069.63038776523 -0.000002801869 -1069.63038780752 -0.000000042296 -1069.63038782202 -0.000000014497 -1069.63038782267 -0.000000000650 -1069.63038782272 -0.000000000055 -1069.63038782273 -0.000000000003 -1069.63038782 9 1.064227159963e+03 -6.370447740415e+03 2.296094998575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743301 -18.742994 -14.050577 -14.050233 -10.014661 -10.014558 -9.958757 -9.954939 -9.935074 -9.934038 -9.930809 -9.929459 -9.925720 -9.925337 -9.924562 -9.924246 -9.922472 -9.921455 -9.920150 -9.919084 -9.915401 -9.905894 -9.901550 -9.900130 -9.888765 -0.958512 -0.956286 -0.883053 -0.854568 -0.795511 -0.793500 -0.774442 -0.715769 -0.707777 -0.693293 -0.691892 -0.690172 -0.675760 -0.633476 -0.604638 -0.587902 -0.570312 -0.565290 -0.559740 -0.545937 -0.532492 -0.521264 -0.515796 -0.494322 -0.480133 -0.452713 -0.444567 -0.442197 -0.420798 -0.417987 -0.416955 -0.406074 -0.403634 -0.394405 -0.391885 -0.390201 -0.388090 -0.377793 -0.374898 -0.368494 -0.361476 -0.360814 -0.344225 -0.340689 -0.334199 -0.328052 -0.326704 -0.320251 -0.319478 -0.316074 -0.314837 -0.309941 -0.271155 -0.260505 -0.245700 -0.244572 -0.241835 -0.240948 -0.215546 -0.212988 -0.207630 -0.192883 -0.089643 -0.081678 -0.055990 -0.054378 -0.036600 -0.032252 0.002945 0.006865 0.033485 0.061175 0.084156 0.088233 0.090408 0.099436 0.101732 0.104771 0.105840 0.117973 0.118606 0.126521 0.127439 0.139258 0.143887 0.146999 0.150980 0.155408 0.159289 0.164560 0.167224 0.174325 0.175458 0.182477 0.186760 0.191142 0.199208 0.200841 0.202240 0.213425 0.230627 0.233208 0.235939 0.244849 0.248712 0.252722 0.256449 0.258508 0.259496 0.262532 0.268871 0.272020 0.280208 0.282861 0.288738 0.302320 0.306038 0.311006 0.317848 0.321402 0.323265 0.327448 0.331409 0.337426 0.341474 0.348079 0.351454 0.355285 0.356323 0.362597 0.365855 0.368317 0.372878 0.375943 0.379885 0.380761 0.387063 0.391203 0.391646 0.393742 0.397128 0.401337 0.402898 0.412127 0.413408 0.418511 0.420371 0.424648 0.429228 0.434496 0.438768 0.447748 0.450274 0.458960 0.464208 0.473715 0.489392 0.492112 0.499390 0.509229 0.515351 0.520508 0.533958 0.544859 0.566783 0.572506 0.581780 0.584226 0.608243 0.610150 0.612115 0.616684 0.622843 0.626058 0.633111 0.648015 0.650429 0.654518 0.692267 0.702165 0.708563 0.712495 0.720715 0.737423 0.738784 0.763059 0.787172 0.811914 0.827656 0.855272 0.864123 0.873763 0.885284 0.895453 0.898163 0.912244 0.915479 0.920966 0.930376 0.947237 0.953334 0.955366 0.967523 0.974684 0.980624 0.999933 1.006420 1.019645 1.032857 1.045788 1.054713 1.075936 1.096251 1.096743 1.108569 1.117677 1.139581 1.146813 1.153328 1.163900 1.172436 1.212236 1.226957 1.245164 1.254230 1.290302 1.297186 1.306342 1.339791 1.426726 1.459253 1.468996 1.469446 1.499370 1.694813 1.697493 22.255109 22.295407 22.334423 22.482999 22.488818 22.537953 22.539097 22.555606 22.573736 22.577378 22.591686 22.641615 22.643084 22.647757 22.661187 22.664448 22.682802 22.707111 22.758099 22.759555 22.791996 31.500268 31.518593 41.555594 41.558952 29.117319 29.117286 22.044485 22.044746 15.957095 15.957055 15.955537 15.955551 15.953849 15.953824 15.954853 15.954831 15.955735 15.956198 15.955744 15.956164 15.955727 15.955728 15.954529 15.954525 15.956088 15.954151 15.954741 15.953255 15.955901 2.403827 2.464846 2.063193 2.191805 1.511596 1.510576 1.555297 1.618247 1.631124 1.618883 1.618821 1.631987 1.693412 1.535249 1.683849 1.641599 1.461583 1.476890 1.479957 1.594911 1.603903 1.551648 1.309833 1.156036 1.200168 1.494756 1.431226 1.487621 1.387034 1.391182 1.369771 1.312365 1.371745 1.352366 1.286372 1.212886 1.224545 1.270969 1.372264 0.995886 2.144169 2.142399 1.040468 1.126472 1.176262 1.477173 1.475599 1.365740 1.382797 1.443066 1.455668 1.418417 1.589931 1.482346 1.184991 1.193470 1.366979 1.343894 1.949723 2.356726 1.816823 1.625315 1.688857 1.666612 1.374318 1.383326 1.448261 1.586672 1.911525 1.934875 1.533391 1.315903 1.631432 1.621158 1.352752 1.470090 1.451895 1.120630 1.749905 1.150745 1.162582 1.228312 1.223484 1.485482 1.505427 1.387180 1.452669 1.369136 1.336040 1.413019 1.561776 1.610412 1.617304 1.051454 1.595630 1.290577 1.207188 1.213902 1.157966 1.563323 1.494048 1.446348 1.286932 1.543071 1.447381 1.467373 1.438451 1.607239 1.320701 1.316013 1.425564 1.336982 1.633283 1.767028 1.404744 1.485546 1.608367 1.532330 1.302079 1.440188 1.375383 1.821696 1.761873 1.588649 1.714712 1.683554 1.609579 1.915891 1.760519 2.002610 1.523884 1.695017 1.594472 1.607575 1.771297 1.754606 1.576652 2.002057 1.885621 1.780602 1.944882 1.956301 1.714496 2.066036 1.995003 1.918761 1.943121 1.986989 2.268186 2.094953 2.070316 2.148440 2.201471 1.619635 1.832585 1.676067 2.057264 1.838492 2.016514 2.175205 1.712916 2.242125 2.574548 2.471527 2.250284 2.140011 2.301122 2.234634 3.079321 3.222951 2.628582 1.999759 2.182931 2.080003 3.264799 2.417438 2.103773 2.225223 2.472567 2.360237 2.645236 2.498372 2.645539 2.556098 2.199761 2.470602 2.318663 2.427143 2.552957 2.627550 2.734908 2.880379 2.946001 2.927194 3.054557 2.837853 2.872281 2.794149 2.797132 2.827445 2.842427 2.819395 2.883183 2.908517 2.935684 2.933473 2.915140 2.988764 3.058115 2.942051 2.681069 2.560016 2.708836 2.752080 2.763409 2.806218 2.660883 2.815223 2.763152 2.650644 2.923542 2.791148 2.630237 2.679815 2.659193 2.679047 2.625766 2.706832 2.795577 3.368545 3.528740 3.008971 2.914045 3.906643 5.164713 5.140058 57.410997 57.409751 57.409877 57.408825 57.408446 57.406093 57.406086 57.413387 57.401414 57.402161 57.407505 57.393855 57.390490 57.390301 57.396109 57.396428 57.394026 57.397660 57.381214 57.381154 57.383917 80.073275 80.070655 105.844854 105.844436 1.064227159963D+03 PT5325.100S 2017-12-20T22:40:55.000+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 42 43 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.193981 -0.186735 -0.503418 -0.511471 0.305683 0.279685 0.508881 -0.464326 -0.294312 -0.484574 -0.831911 0.094599 0.085455 0.271109 0.278184 -0.391122 -0.408345 -0.392382 -0.411536 -0.221288 -0.219789 -0.221397 -0.219834 -0.230510 -0.230906 0.290856 0.273880 0.241377 0.322878 0.319290 0.224911 0.234996 0.234904 0.258667 0.257786 0.259118 0.256607 0.236786 0.236273 0.236721 0.236006 0.236637 0.236549 0.00000 -10.01456 -9.95876 -9.95494 -9.93507 -9.93404 -9.93081 -9.92946 -9.92572 -9.92534 -9.92456 -9.92425 -9.92247 -9.92145 -9.92015 -9.91908 -9.91540 -9.90589 -9.90155 -9.90013 -9.88876 -0.95851 -0.95629 -0.88305 -0.85457 -0.79551 -0.79350 -0.77444 -0.71577 -0.70778 -0.69329 -0.69189 -0.69017 -0.67576 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13252 0.85919 0.97245 0.86627 1.14423 1.21091 1.02180 0.32994 0.36732 0.35078 1.13252 0.85918 0.97331 0.86470 1.21794 1.13498 1.02287 0.39488 0.33191 0.31192 1.15913 0.83110 0.81968 0.75982 1.00187 0.98472 1.13433 0.17746 0.19251 0.44390 1.15914 0.83110 0.81821 0.76252 1.00836 1.01290 1.09686 0.20969 0.24584 0.37624 1.17434 0.81397 0.75900 0.33667 0.92011 0.83361 0.83084 -0.11831 -0.05699 0.21104 1.17431 0.81403 0.75455 0.35037 0.88008 0.86058 0.85147 -0.12275 -0.06034 0.21542 1.17442 0.81400 0.75734 0.40024 0.91285 0.90716 0.75143 -0.21052 -0.21168 0.21318 1.17432 0.81397 0.74771 0.57822 0.95631 0.90079 0.77727 0.22006 0.06075 0.23573 1.17436 0.81403 0.75514 0.52928 0.96112 0.89978 0.76108 0.16884 0.01215 0.22992 1.17438 0.81404 0.75017 0.56503 0.91195 0.93245 0.77079 0.07370 0.20289 0.25716 1.17419 0.81431 0.72286 0.73546 0.91577 0.89045 0.92663 0.21936 0.18712 0.23101 1.17452 0.81400 0.78827 0.25349 0.82259 0.90158 0.76650 0.10442 0.08471 0.15873 1.17453 0.81400 0.78849 0.25404 0.82792 0.87301 0.78755 0.12444 0.09406 0.13718 1.17436 0.81390 0.75260 0.47859 0.86638 0.88030 0.85632 -0.00037 -0.04326 -0.02830 1.17436 0.81390 0.75256 0.47658 0.85766 0.85604 0.88930 0.05209 0.01841 -0.14634 1.17440 0.81402 0.75550 0.56192 0.84081 0.91532 0.84885 0.16040 0.06070 0.21400 1.17438 0.81403 0.75038 0.56406 0.84970 0.90986 0.85199 0.21200 0.08746 0.14198 1.17440 0.81402 0.75548 0.56250 0.82413 0.87787 0.90293 0.12981 0.10158 0.20543 1.17438 0.81403 0.75035 0.56324 0.84782 0.87408 0.88943 0.22001 0.12035 0.10303 1.17442 0.81414 0.75603 0.52912 0.85686 0.90768 0.84020 0.18562 0.02552 0.13461 1.17441 0.81413 0.75568 0.52427 0.84788 0.90234 0.85399 0.13183 0.04663 0.18839 1.17442 0.81414 0.75608 0.52912 0.85039 0.87026 0.88411 0.19473 0.06504 0.08578 1.17442 0.81413 0.75577 0.52355 0.83598 0.86869 0.89951 0.10130 0.10235 0.16286 1.17444 0.81416 0.75869 0.52641 0.83791 0.92642 0.83156 0.09886 0.15557 0.10227 1.17444 0.81416 0.75872 0.52640 0.83810 0.88428 0.87349 0.14610 0.17241 0.03809 0.50813 0.19553 0.51132 0.21166 0.51580 0.24902 0.49430 0.18954 0.49448 0.19545 0.51141 0.26607 0.50815 0.25762 0.50736 0.25751 0.50989 0.21471 0.51675 0.26302 0.50983 0.21419 0.51683 0.26538 0.51521 0.25044 0.51530 0.25181 0.51517 0.25003 0.51531 0.25196 0.51517 0.25011 0.51514 0.24986 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255393 -0.244211 -0.504507 -0.520844 0.295726 0.282273 0.491580 -0.465107 -0.305709 -0.452555 -0.817139 0.131195 0.124786 0.249478 0.255419 -0.345933 -0.355842 -0.348149 -0.356733 -0.224216 -0.239560 -0.224073 -0.238547 -0.226292 -0.226173 0.296345 0.277021 0.235180 0.316154 0.310069 0.222521 0.234223 0.235135 0.275400 0.220229 0.275978 0.217790 0.234347 0.232893 0.234793 0.232737 0.234712 0.234999 0.00000 -3.07223442e-01 1.76750489e+00 -2.99806868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7809 4.4925 -0.7620 4.6231 -149.6858 -122.7505 -145.2170 -5.1766 5.6145 1.7236 -10.4680 16.4673 -5.9993 -5.1766 5.6145 1.7236 -47.5684 -8.3577 -10.5247 26.2188 101.1204 -6.4683 -10.2868 28.2161 -2.0487 -14.1410 -7783.7405 -5792.7302 -618.3166 -11.0702 -204.2724 169.5373 6.2614 -31.7863 -40.9288 -1989.2356 -1413.1093 -1199.9962 -48.8160 53.1592 2.3758 0 -1069.6303878 6.256E-9 2.424E-5 -7.7827148,12.2430115,-4.4602968,-3.848697,4.1742388,1.2814718 C01 [X(C21H18N2O2)] -0.3072234 1.7675049 -0.2998069 @ 0.000053595 -0.000016240 -0.000030290 -0.000028888 -0.000023578 0.000038692 0.000026072 -0.000028639 0.000003227 -0.000030679 0.000089022 -0.000014211 0.000012682 0.000046867 0.000031731 0.000017799 -0.000095692 0.000034871 -0.000044361 0.000007874 0.000001227 0.000012495 0.000010955 -0.000003826 0.000006502 0.000072781 -0.000029492 0.000021246 -0.000033768 -0.000003998 0.000022659 -0.000028354 -0.000002244 -0.000092669 0.000014757 0.000067222 0.000052420 0.000013083 -0.000028067 0.000021840 0.000018466 -0.000035329 0.000000771 -0.000011034 -0.000008749 -0.000009689 -0.000019516 0.000006605 -0.000013060 -0.000037618 0.000011730 0.000003005 -0.000002497 0.000011555 0.000019429 -0.000049277 0.000032027 0.000004814 -0.000003690 -0.000006532 0.000015539 0.000034682 0.000001550 -0.000006348 -0.000005140 0.000004534 -0.000019680 0.000017187 -0.000009031 -0.000016831 0.000006429 0.000015107 0.000001809 0.000010410 -0.000005565 0.000000302 -0.000003114 -0.000002197 -0.000004217 -0.000007779 -0.000001865 0.000002979 0.000000863 -0.000004057 -0.000018323 -0.000003572 -0.000036511 -0.000022594 -0.000000232 -0.000031965 0.000003704 0.000006812 0.000005095 -0.000004165 -0.000000166 -0.000004334 0.000002666 0.000009852 -0.000008699 0.000000959 0.000004938 0.000002316 0.000004877 0.000005884 -0.000002565 0.000000861 -0.000003113 -0.000004520 0.000010207 0.000008242 -0.000002934 -0.000003822 0.000006413 -0.000001471 -0.000004339 -0.000003797 0.000003102 -0.000001685 -0.000001877 0.000002862 0.000003734 -0.000005017 0.000000825 0.000003421 0.000000577 -0.000001242 -0.000005036 -0.000002380 0.000005414 312.23689999999976 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231864 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9648.inp" -scrdir="/scratch/" chk=000231864-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 000231864 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000055 0.077785 0.026326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.640315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.4952089330 286 672 286 87 87 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 43 43 43 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 0 312.23689999999976 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.022065 0.000000 2.347399 4.768176 0.000000 4.944785 2.344192 2.769546 0.000000 2.974502 4.226110 1.426166 2.457635 0.000000 4.332488 2.942999 2.439459 1.432497 1.430126 0.000000 4.305318 5.297383 3.780804 4.278179 2.459380 2.848731 0.000000 2.959703 5.245313 2.494687 3.752987 1.414510 2.461108 1.415449 0.000000 5.339575 3.011460 3.732958 2.490581 2.454262 1.411898 2.462329 2.828586 0.000000 5.322781 4.316716 4.243214 3.769322 2.820794 2.443809 1.418075 2.438904 1.409568 0.000000 4.998709 6.714562 5.035387 5.796201 3.847647 4.367414 1.518720 2.542353 3.857176 2.558219 0.000000 1.269001 6.157994 1.399054 4.100391 2.538817 3.760567 4.494028 3.083685 4.975477 5.261633 5.478741 0.000000 6.291437 1.267408 4.028045 1.401673 3.729135 2.529307 5.273620 4.952654 3.095051 4.487848 6.773393 5.368245 0.000000 2.429790 6.809593 2.453463 4.839209 3.832060 4.860434 5.945380 4.539785 6.185061 6.631513 6.941791 1.508719 5.931207 0.000000 7.063695 2.430912 4.850484 2.457922 4.879349 3.833189 6.657437 6.203845 4.521185 5.921935 8.170488 6.041953 1.508785 6.312193 0.000000 2.862503 8.147231 3.702345 6.076056 5.002959 6.091604 6.947189 5.536852 7.392081 7.751161 7.795696 2.498299 7.203159 1.418848 7.468983 0.000000 3.702455 6.451542 2.935633 4.801142 4.319436 5.086065 6.575952 5.239088 6.441395 7.071138 7.689119 2.583632 5.623205 1.420905 5.854991 2.448531 0.000000 8.278622 2.866143 6.001783 3.704888 6.061775 4.997218 7.761341 7.366598 5.550053 6.943821 9.257733 7.189736 2.498150 7.318273 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6.343594 5.177262 7.723131 6.609564 8.832659 8.150249 7.541672 7.270218 10.135043 9.548999 8.885229 8.657654 10.459137 9.385310 4.346167 2.503700 0.000000 3.228674 4.279851 1.023451 2.407230 2.079368 2.578033 4.506344 3.343034 3.957485 4.728581 5.849216 2.072129 3.464477 2.539029 4.120563 3.893420 2.519004 5.177168 4.309098 4.860700 3.852024 6.156770 5.451606 4.847061 6.275180 3.689672 4.650472 5.799212 0.000000 4.609824 3.228701 2.578982 1.023494 2.684969 2.098248 4.780723 4.040375 3.301039 4.471161 6.269009 3.720889 2.077050 4.309364 2.548905 5.432724 4.345966 3.904188 2.527721 6.361636 5.467492 4.872163 3.861323 6.377785 4.857652 4.749179 3.613331 5.408076 2.170841 0.000000 6.038219 6.946073 5.926793 6.291443 4.635581 4.881683 2.179622 3.459328 4.073387 2.669289 1.103431 6.481613 7.136317 7.955188 8.559417 8.835669 8.662612 9.603699 9.062167 10.208589 10.060975 10.937021 10.467111 10.766015 11.330865 3.819931 4.764605 2.422262 6.681631 6.846199 0.000000 4.701703 7.460709 5.206941 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4.358826 4.332701 10.396850 7.906594 2.514387 2.510831 9.362348 0.000000 C21H18N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:11,25,24,22,23,20,21,18,19,16,17,10,9,8,7,15,14,6,5,13,12,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:43O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s7s9;s7;s1s3;s2s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s9;s10;s3;s4;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2008977 0.1618317 0.0956262 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= 17391 NPrTT= 89832 LenC2= 14389 LenP2D= 44176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.90D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1069.15838946574 -1068.83447740214 0.323912063601 -1069.43920729165 -0.604729889516 -1069.52513223442 -0.085924942766 -1069.62101868214 -0.095886447719 -1069.62915281532 -0.008134133185 -1069.63023268944 -0.001079874121 -1069.63033221585 -0.000099526405 -1069.63036306506 -0.000030849211 -1069.63025690932 0.000106155741 -1069.63025712529 -0.000000215975 -1069.63025737079 -0.000000245495 -1069.63025768629 -0.000000315497 -1069.63025774659 -0.000000060302 -1069.63025775175 -0.000000005158 -1069.63025775189 -0.000000000140 -1069.63025775196 -0.000000000077 -1069.63025775200 -0.000000000036 -1069.63025775 18 1.064227858669e+03 -6.370448759051e+03 2.296095433697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035004. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.16D+02 1.63D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.09D+02 2.75D+00. 129 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.16D-01 7.18D-02. 129 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.06D-04 1.17D-03. 101 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.70D-08 1.74D-05. 12 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 7.90D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.62D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.268 27.379 336.333 34.570 -11.700 160.175 556.958 39.137 593.160 121.944 -42.169 327.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4829.900S 2017-12-20T23:01:23.000+01:00 -18.74330 -18.74300 -14.05057 -14.05023 -10.01466 -10.01455 -9.95877 -9.95494 -9.93505 -9.93402 -9.93079 -9.92945 -9.92570 -9.92532 -9.92456 -9.92424 -9.92246 -9.92145 -9.92013 -9.91908 -9.91541 -9.90590 -9.90156 -9.90014 -9.88876 -0.95851 -0.95629 -0.88305 -0.85457 -0.79548 -0.79348 -0.77444 -0.71577 -0.70778 -0.69330 -0.69190 -0.69017 -0.67576 -0.63347 -0.60463 -0.58790 -0.57031 -0.56529 -0.55974 -0.54594 -0.53249 -0.52126 -0.51578 -0.49429 -0.48011 -0.45271 -0.44456 -0.44219 -0.42080 -0.41799 -0.41695 -0.40608 -0.40363 -0.39441 -0.39189 -0.39021 -0.38810 -0.37779 -0.37490 -0.36849 -0.36148 -0.36081 -0.34422 -0.34069 -0.33419 -0.32805 -0.32670 -0.32025 -0.31948 -0.31607 -0.31484 -0.30994 -0.27115 -0.26051 -0.24570 -0.24458 -0.24184 -0.24095 -0.21555 -0.21299 -0.20763 -0.19288 -0.08964 -0.08167 -0.05599 -0.05437 -0.03660 -0.03225 0.00294 0.00687 0.03348 0.06119 0.08416 0.08825 0.09044 0.09941 0.10175 0.10477 0.10584 0.11800 0.11861 0.12653 0.12744 0.13926 0.14389 0.14700 0.15098 0.15541 0.15929 0.16456 0.16722 0.17432 0.17546 0.18247 0.18675 0.19115 0.19921 0.20082 0.20226 0.21342 0.23064 0.23322 0.23597 0.24483 0.24873 0.25272 0.25647 0.25852 0.25956 0.26256 0.26888 0.27207 0.28022 0.28290 0.28878 0.30229 0.30610 0.31095 0.31785 0.32139 0.32322 0.32745 0.33141 0.33743 0.34150 0.34808 0.35148 0.35532 0.35640 0.36260 0.36587 0.36834 0.37298 0.37596 0.37998 0.38077 0.38714 0.39124 0.39165 0.39375 0.39713 0.40133 0.40299 0.41215 0.41337 0.41847 0.42033 0.42464 0.42918 0.43449 0.43878 0.44777 0.45030 0.45899 0.46423 0.47375 0.48939 0.49213 0.49942 0.50922 0.51536 0.52050 0.53396 0.54486 0.56679 0.57252 0.58178 0.58423 0.60824 0.61015 0.61210 0.61669 0.62286 0.62604 0.63311 0.64801 0.65036 0.65439 0.69229 0.70220 0.70857 0.71250 0.72072 0.73742 0.73880 0.76306 0.78720 0.81191 0.82765 0.85527 0.86410 0.87376 0.88528 0.89546 0.89817 0.91224 0.91547 0.92097 0.93038 0.94727 0.95338 0.95540 0.96754 0.97470 0.98063 0.99995 1.00643 1.01963 1.03282 1.04577 1.05472 1.07594 1.09626 1.09678 1.10860 1.11769 1.13958 1.14680 1.15336 1.16393 1.17244 1.21225 1.22694 1.24521 1.25424 1.29028 1.29719 1.30633 1.33979 1.42670 1.45926 1.46900 1.46944 1.49936 1.69480 1.69751 22.25512 22.29542 22.33442 22.48301 22.48883 22.53797 22.53910 22.55560 22.57375 22.57739 22.59168 22.64161 22.64310 22.64777 22.66120 22.66446 22.68280 22.70710 22.75812 22.75956 22.79199 31.50027 31.51860 41.55560 41.55894 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255393 -0.244225 -0.504418 -0.520865 0.295482 0.282156 0.491667 -0.465073 -0.305587 -0.452575 -0.817147 0.131178 0.124877 0.249704 0.255374 -0.346030 -0.356039 -0.348088 -0.356673 -0.224165 -0.239529 -0.224035 -0.238528 -0.226283 -0.226191 0.296429 0.277019 0.235188 0.316131 0.310066 0.222521 0.234214 0.235131 0.275398 0.220253 0.275928 0.217752 0.234316 0.232874 0.234752 0.232740 0.234711 0.234986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.255393 -0.244225 -0.188287 -0.210799 0.295482 0.282156 0.491667 -0.168643 -0.028568 -0.217387 -0.125281 0.131178 0.124877 0.249704 0.255374 -0.070633 -0.135786 -0.072161 -0.138921 0.010151 -0.006655 0.010717 -0.005788 0.008428 0.008794 0.00000 -6.48437634e-01 -1.66976787e+00 3.16816008e-01 3.04267846e+02 2.73789310e+01 3.36332625e+02 3.45701675e+01 -1.16999521e+01 1.60174532e+02 -40.2034 -14.9291 -11.2491 -6.1772 -3.5595 -0.0005 -0.0004 -0.0001 15.6058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.1739 -14.4327 15.2144 24.3813 39.8980 41.8388 49.7460 80.9284 95.9992 128.7105 144.4120 154.0094 173.6841 209.2845 225.8345 268.9692 285.6182 305.7546 322.9015 354.1038 400.6784 401.8430 408.1545 411.1976 444.1641 458.6509 477.6977 481.1417 525.3433 555.8673 580.6238 594.3349 613.3199 614.1040 657.9331 673.4804 683.4931 686.6366 701.9231 703.4310 712.6190 730.2513 739.4642 786.2115 791.9483 805.0345 816.0223 853.8046 854.4702 868.3227 876.1642 902.2662 932.3120 935.2736 945.2376 955.6599 984.5827 984.9167 989.2891 989.4774 1006.4482 1006.7650 1010.3799 1022.8532 1024.7763 1047.9995 1066.2728 1077.7912 1087.2323 1094.3963 1138.1196 1174.2438 1174.3527 1177.4759 1192.6063 1193.6515 1224.4612 1239.3275 1250.3798 1293.8651 1301.4819 1318.8055 1321.2546 1369.8071 1383.9507 1384.3242 1396.2797 1424.5976 1431.4437 1432.1179 1453.9978 1460.6534 1469.4192 1477.5269 1483.5787 1485.3515 1522.3216 1576.0056 1576.8934 1596.1150 1608.8287 1609.1612 1610.7377 1611.0941 1625.4015 2977.7502 3057.4213 3086.3299 3114.5777 3114.9423 3133.1407 3133.1936 3137.2895 3146.1204 3146.1676 3158.9634 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