Gaussian 09 GINC-KIMIK2035 CBGUSER 000202506 EM64L-G09RevD.01 7-Nov-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 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,14,13,6,10,4,12,5,9,11,3,2,1/E:(2,3)/CRV:7.3,11.3,12.3,13.4,14.1/rA:37OO1N4CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s1s2s9;s1;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18051.inp" -scrdir="/scratch/" chk=000202506.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 000202506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 15 11 12 11 4 5 7 8 6 16 17 9 18 19 10 20 21 22 23 24 25 26 27 10 11 28 13 29 30 14 31 32 15 33 34 35 36 37 1.369 1.4766 1.2044 1.5337 1.5333 1.5128 1.5143 1.5321 1.1179 1.1149 1.4993 1.1225 1.1201 1.4918 1.1202 1.1164 1.1087 1.107 1.1052 1.1069 1.1071 1.108 1.3413 1.4956 1.1021 1.5208 1.1043 1.1051 1.5356 1.1076 1.1107 1.5252 1.1093 1.1083 1.0969 1.096 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 9 9 18 4 4 4 10 10 20 3 3 3 22 22 23 3 3 3 25 25 26 5 5 10 6 6 9 1 1 2 1 1 1 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 14 14 14 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 5 7 8 7 8 8 6 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 28 28 2 9 9 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 117.7633 109.7076 110.5444 108.8546 109.8902 108.9701 108.8411 112.2334 108.3938 109.5693 109.5785 110.3365 106.5489 112.0117 109.761 109.9048 110.3844 108.9926 105.5829 113.5853 108.6491 111.3146 109.7309 109.3768 103.7152 111.4245 111.7043 111.9055 106.5703 107.5573 107.3983 112.0067 111.8496 111.7137 107.2065 106.9556 106.7886 123.8205 116.3133 119.8446 122.5419 116.1516 121.2971 124.0504 109.297 126.6473 109.1802 108.4611 100.3781 113.1363 113.7949 111.0037 110.7134 110.3808 110.0581 110.0687 109.7521 105.7521 111.3519 109.9846 110.2063 109.4989 109.616 106.0418 111.9284 112.0928 111.0314 107.4944 106.9316 107.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 5 5 11 11 5 5 10 10 1 1 1 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 9 13 29 30 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 10 11 10 11 10 11 9 28 9 28 9 28 6 28 6 28 1 2 1 2 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 2.1141 -178.6765 79.7409 -43.9498 -160.3922 58.4593 -62.7011 -178.5997 -62.8846 175.955 60.0564 177.6161 56.4557 -59.4429 -47.5352 -170.5219 73.7781 74.2013 -48.7855 -164.4855 -166.6209 70.3923 -45.3077 66.7347 -174.1923 -53.733 -54.501 64.572 -174.9687 -173.7578 -54.6849 65.7745 -57.7258 62.6597 -177.694 61.8906 -177.7239 -58.0776 -178.28 -57.8944 61.7518 -40.1503 -162.5711 83.8326 80.3268 -42.094 -155.6902 -162.6579 74.9213 -38.6749 20.8985 -160.8019 143.5319 -38.1685 -100.9388 77.3607 11.946 -169.1595 133.767 -47.3385 -113.0823 65.8121 -2.3663 178.7951 179.391 0.5524 2.22 -178.5965 -179.4087 -0.2252 170.2471 48.1171 -68.2393 -68.8739 168.996 52.6397 59.0342 -63.0958 -179.4522 179.5478 57.9793 -58.5833 -58.1397 -179.7082 63.7291 57.8541 -63.7144 179.723 -60.3767 60.4968 -179.7921 61.4739 -177.6525 -57.9414 177.4128 -61.7136 57.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 214 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8090 LenP2D= 26120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.05D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00238 0.00258 0.00314 0.00433 0.00529 0.00659 0.00714 0.00831 0.01233 0.01362 0.01732 0.02111 0.03025 0.03581 0.03719 0.03746 0.04335 0.04541 0.04790 0.04816 0.04855 0.04900 0.05018 0.05420 0.05529 0.05560 0.05663 0.05757 0.05779 0.05803 0.05810 0.05856 0.05996 0.06848 0.07987 0.08049 0.08229 0.08264 0.09172 0.09425 0.09718 0.11751 0.11870 0.11976 0.12111 0.13335 0.13778 0.14741 0.15818 0.15966 0.16000 0.16000 0.16000 0.16002 0.16003 0.16045 0.16059 0.16692 0.19114 0.21868 0.21931 0.22307 0.23157 0.24850 0.25240 0.25818 0.27129 0.27956 0.28279 0.28790 0.29006 0.29682 0.30314 0.30406 0.31347 0.31409 0.31546 0.31645 0.31852 0.31918 0.32015 0.32326 0.32500 0.32675 0.32758 0.32772 0.32830 0.32873 0.32910 0.32918 0.32949 0.33113 0.33120 0.33236 0.33357 0.33530 0.33776 0.33936 0.34081 0.34799 0.37619 0.52098 0.54713 0.95582 RFO step: Lambda=-1.65143852D-07. 1 2 0.00099996 0.00000078 0.00000088 0.00000061 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 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 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 2.62864 2.85432 2.36276 2.92197 2.92045 2.88700 2.88325 2.90254 2.08562 2.08413 2.86581 2.08321 2.08862 2.85094 2.09167 2.09479 2.07613 2.08006 2.08053 2.08003 2.08042 2.08046 2.57141 2.83651 2.07256 2.89520 2.08642 2.08231 2.92862 2.09247 2.09084 2.91698 2.09410 2.09500 2.08922 2.08966 2.08658 2.03903 1.90407 1.93337 1.90226 1.91954 1.90099 1.90324 1.95348 1.84620 1.87083 1.93183 1.95714 1.89971 1.95605 1.87760 1.86883 1.93778 1.94478 1.87485 1.95854 1.88158 1.94810 1.91489 1.92334 1.83250 1.91156 1.89535 1.90336 1.91126 1.92502 1.91701 1.90687 1.90637 1.90303 1.91645 1.91490 1.91610 2.15069 2.04957 2.08281 2.14724 2.07266 2.06321 2.18352 1.92128 2.17838 1.93708 1.88305 1.80391 1.94708 1.95807 1.92834 1.93743 1.91344 1.91264 1.91097 1.90872 1.87972 1.95577 1.91046 1.91286 1.91033 1.91119 1.86078 1.93961 1.94116 1.93746 1.88290 1.87986 1.88023 0.03347 -3.11139 1.52054 -0.61762 -2.66036 1.07729 -1.02803 -3.05308 -1.03811 3.13974 1.11470 -3.13216 1.04570 -0.97934 -0.81999 -2.95483 1.31765 1.30382 -0.83102 -2.84172 -2.89451 1.25383 -0.75688 1.20500 -2.99172 -0.90310 -0.90125 1.18521 -3.00935 -2.98473 -0.89826 1.19036 -0.92422 1.17239 -3.01693 1.15144 -3.03514 -0.94127 -3.03679 -0.94018 1.15369 -0.76657 -2.87711 1.40229 1.28822 -0.82232 -2.82610 -2.86988 1.30277 -0.70101 0.31106 -2.84728 2.41126 -0.74708 -1.78281 1.34204 0.22907 -2.92544 2.32030 -0.83422 -1.95347 1.17519 -0.00092 -3.12965 -3.12546 0.02899 0.02772 -3.11713 -3.12995 0.00839 3.08433 0.97085 -1.08872 -1.09828 3.07143 1.01186 1.07605 -1.03743 -3.09700 -3.13802 1.02246 -1.01257 -1.02309 3.13739 1.10236 1.03272 -1.08998 -3.12501 -1.05198 1.04614 3.13942 1.07080 -3.11427 -1.02099 3.10480 -1.08027 1.01301 0.00011 0.00000 0.00020 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00010 -0.00008 -0.00002 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 0.00012 0.00010 0.00007 0.00010 0.00004 -0.00003 -0.00004 -0.00003 0.00003 -0.00005 -0.00005 0.00005 -0.00005 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00014 0.00002 0.00008 -0.00004 0.00001 -0.00004 -0.00004 0.00004 -0.00009 -0.00003 -0.00005 0.00006 0.00007 0.00006 -0.00008 -0.00004 0.00000 0.00001 0.00005 -0.00009 -0.00001 -0.00001 0.00000 0.00007 0.00005 -0.00003 -0.00011 -0.00008 0.00007 0.00009 0.00005 -0.00011 -0.00008 -0.00008 0.00008 0.00009 0.00009 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0.00022 0.00020 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 -0.00001 -0.00002 -0.00002 0.00017 -0.00002 0.00009 0.00001 -0.00007 0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00011 -0.00007 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00011 -0.00002 0.00012 0.00004 0.00000 -0.00008 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00003 -0.00007 0.00004 -0.00004 0.00001 -0.00015 0.00001 0.00012 0.00006 -0.00002 -0.00014 0.00009 -0.00002 0.00002 0.00007 -0.00013 0.00011 0.00011 -0.00014 -0.00003 -0.00005 0.00004 -0.00005 -0.00001 -0.00001 0.00009 0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00005 0.00012 -0.00011 -0.00002 -0.00011 0.00007 0.00005 0.00039 -0.00034 -0.00005 0.00031 -0.00002 -0.00006 0.00004 -0.00008 -0.00019 0.00005 -0.00009 0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00007 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00031 0.00015 -0.00038 -0.00061 -0.00036 -0.00010 -0.00024 -0.00018 0.00008 -0.00005 0.00000 -0.00006 -0.00019 -0.00014 0.00030 0.00021 0.00025 0.00019 0.00009 0.00013 0.00025 0.00016 0.00020 -0.00069 -0.00073 -0.00073 -0.00062 -0.00065 -0.00066 -0.00062 -0.00066 -0.00066 -0.00071 -0.00069 -0.00074 -0.00065 -0.00063 -0.00068 -0.00075 -0.00073 -0.00078 -0.00020 -0.00018 -0.00028 -0.00013 -0.00011 -0.00021 -0.00005 -0.00003 -0.00013 -0.00016 -0.00024 -0.00020 -0.00028 -0.00026 -0.00034 0.00033 0.00029 0.00034 0.00029 0.00043 0.00039 -0.00016 -0.00012 -0.00008 -0.00004 0.00043 0.00027 0.00035 0.00019 0.00046 0.00049 0.00054 0.00068 0.00071 0.00075 0.00039 0.00042 0.00047 0.00062 0.00063 0.00067 0.00054 0.00055 0.00059 0.00052 0.00053 0.00057 0.00006 0.00005 0.00004 0.00002 0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00019 0.00008 0.00021 0.00011 0.00000 0.00013 -0.00001 0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00007 0.00015 -0.00012 -0.00002 -0.00009 -0.00004 -0.00002 -0.00005 -0.00004 -0.00004 0.00009 0.00014 -0.00003 0.00013 0.00005 -0.00002 -0.00005 0.00005 -0.00001 0.00002 0.00001 0.00003 0.00007 0.00007 0.00004 -0.00021 0.00006 0.00005 -0.00002 -0.00013 -0.00002 0.00008 0.00010 -0.00011 -0.00017 0.00004 0.00004 0.00009 0.00012 -0.00020 0.00007 0.00011 -0.00012 0.00002 -0.00014 0.00003 -0.00006 -0.00001 0.00006 0.00013 -0.00002 -0.00009 -0.00007 0.00002 0.00011 0.00004 -0.00009 -0.00010 -0.00004 0.00010 0.00009 0.00005 0.00015 -0.00011 -0.00004 -0.00010 0.00018 -0.00008 0.00037 -0.00028 -0.00010 0.00027 -0.00002 0.00002 -0.00001 -0.00007 -0.00019 0.00003 -0.00008 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00006 0.00007 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00003 0.00020 0.00010 0.00003 -0.00011 0.00010 -0.00013 -0.00016 -0.00013 -0.00003 -0.00006 -0.00003 -0.00014 -0.00017 -0.00014 0.00068 0.00060 0.00065 0.00069 0.00061 0.00066 0.00069 0.00061 0.00066 -0.00025 -0.00028 -0.00033 -0.00026 -0.00029 -0.00034 -0.00020 -0.00023 -0.00028 -0.00040 -0.00039 -0.00042 -0.00035 -0.00035 -0.00038 -0.00049 -0.00048 -0.00051 -0.00046 -0.00038 -0.00053 -0.00051 -0.00043 -0.00058 -0.00034 -0.00026 -0.00041 -0.00056 -0.00067 -0.00066 -0.00077 -0.00065 -0.00076 0.00056 0.00060 0.00050 0.00053 0.00069 0.00073 -0.00006 -0.00010 0.00006 0.00002 0.00032 0.00022 0.00021 0.00011 0.00116 0.00120 0.00118 0.00131 0.00135 0.00133 0.00100 0.00104 0.00102 0.00076 0.00078 0.00080 0.00068 0.00070 0.00072 0.00073 0.00075 0.00077 0.00004 0.00002 0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 2.62883 2.85440 2.36297 2.92209 2.92045 2.88713 2.88325 2.90258 2.08555 2.08410 2.86579 2.08319 2.08855 2.85110 2.09155 2.09477 2.07604 2.08002 2.08051 2.07998 2.08038 2.08042 2.57150 2.83665 2.07253 2.89533 2.08647 2.08229 2.92856 2.09252 2.09084 2.91700 2.09411 2.09503 2.08929 2.08973 2.08662 2.03882 1.90413 1.93342 1.90223 1.91941 1.90097 1.90331 1.95358 1.84608 1.87067 1.93186 1.95717 1.89980 1.95617 1.87740 1.86890 1.93789 1.94466 1.87486 1.95841 1.88160 1.94804 1.91488 1.92340 1.83263 1.91154 1.89526 1.90328 1.91128 1.92513 1.91705 1.90678 1.90626 1.90299 1.91655 1.91498 1.91614 2.15084 2.04946 2.08277 2.14715 2.07284 2.06313 2.18389 1.92101 2.17829 1.93736 1.88303 1.80393 1.94707 1.95801 1.92815 1.93746 1.91336 1.91265 1.91096 1.90871 1.87977 1.95578 1.91040 1.91293 1.91035 1.91118 1.86076 1.93961 1.94114 1.93743 1.88290 1.87989 1.88025 0.03367 -3.11129 1.52056 -0.61773 -2.66026 1.07717 -1.02819 -3.05321 -1.03814 3.13968 1.11467 -3.13229 1.04553 -0.97948 -0.81931 -2.95423 1.31830 1.30451 -0.83041 -2.84106 -2.89382 1.25444 -0.75622 1.20476 -2.99200 -0.90343 -0.90151 1.18492 -3.00969 -2.98492 -0.89850 1.19008 -0.92462 1.17200 -3.01735 1.15108 -3.03549 -0.94165 -3.03727 -0.94066 1.15318 -0.76703 -2.87749 1.40176 1.28771 -0.82275 -2.82668 -2.87022 1.30251 -0.70142 0.31050 -2.84795 2.41061 -0.74785 -1.78345 1.34128 0.22963 -2.92485 2.32080 -0.83369 -1.95278 1.17592 -0.00098 -3.12975 -3.12541 0.02901 0.02804 -3.11691 -3.12973 0.00850 3.08549 0.97205 -1.08754 -1.09697 3.07278 1.01318 1.07704 -1.03639 -3.09599 -3.13727 1.02324 -1.01177 -1.02242 3.13809 1.10308 1.03345 -1.08923 -3.12424 -1.05193 1.04616 3.13944 1.07078 -3.11431 -1.02103 3.10475 -1.08034 1.01294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000023 0.004775 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.794597e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 15 11 12 11 4 5 7 8 6 16 17 9 18 19 10 20 21 22 23 24 25 26 27 10 11 28 13 29 30 14 31 32 15 33 34 35 36 37 1.391 1.5104 1.2503 1.5462 1.5454 1.5277 1.5258 1.536 1.1037 1.1029 1.5165 1.1024 1.1053 1.5087 1.1069 1.1085 1.0986 1.1007 1.101 1.1007 1.1009 1.1009 1.3607 1.501 1.0968 1.5321 1.1041 1.1019 1.5498 1.1073 1.1064 1.5436 1.1081 1.1086 1.1056 1.1058 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 9 9 18 4 4 4 10 10 20 3 3 3 22 22 23 3 3 3 25 25 26 5 5 10 6 6 9 1 1 2 1 1 1 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 14 14 14 35 35 36 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 5 7 8 7 8 8 6 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 28 28 2 9 9 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 116.8277 109.0953 110.7741 108.9914 109.9816 108.9189 109.0474 111.9263 105.7792 107.1908 110.6854 112.1356 108.8455 112.0733 107.5785 107.0761 111.0264 111.4277 107.4209 112.2162 107.8063 111.618 109.7153 110.1991 104.9944 109.5241 108.5954 109.0543 109.5071 110.2953 109.8367 109.2557 109.2267 109.0356 109.8042 109.7156 109.7844 123.2255 117.4315 119.3361 123.0279 118.7549 118.2132 125.1062 110.0814 124.8121 110.9868 107.8907 103.3562 111.5595 112.1893 110.4855 111.0064 109.632 109.5861 109.4905 109.3616 107.7001 112.0576 109.4615 109.5988 109.4541 109.5032 106.615 111.1316 111.2204 111.0081 107.8824 107.7079 107.729 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 5 5 11 11 5 5 10 10 1 1 1 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 9 13 29 30 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 10 11 10 11 10 11 9 28 9 28 9 28 6 28 6 28 1 2 1 2 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 1.9178 -178.2694 87.1204 -35.3868 -152.4273 61.7244 -58.9021 -174.9286 -59.4796 179.894 63.8674 -179.4593 59.9143 -56.1122 -46.9819 -169.2995 75.4957 74.7036 -47.614 -162.8188 -165.8435 71.839 -43.3658 69.0417 -171.4129 -51.7437 -51.6376 67.9078 -172.4231 -171.0121 -51.4667 68.2024 -52.954 67.1729 -172.8574 65.9725 -173.9006 -53.9309 -173.9951 -53.8682 66.1015 -43.9215 -164.8463 80.3453 73.8095 -47.1153 -161.9237 -164.4318 74.6434 -40.1651 17.8223 -163.1372 138.1553 -42.8042 -102.1473 76.8932 13.125 -167.6155 132.9433 -47.7972 -111.9257 67.3337 -0.0527 -179.316 -179.0758 1.6609 1.588 -178.5986 -179.3328 0.4807 176.7191 55.6257 -62.3791 -62.9267 175.9799 57.9751 61.6529 -59.4405 -177.4453 -179.7956 58.5826 -58.0159 -58.6189 179.7593 63.1608 59.1704 -62.4515 -179.05 -60.2737 59.9395 179.8758 61.3524 -178.4344 -58.4981 177.8919 -61.8949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 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1.779438 0.000000 5.627235 4.869030 3.478166 2.150371 3.888751 1.106865 4.073669 4.639158 3.300127 2.151243 4.540229 6.961790 7.410448 8.889491 9.615068 2.413029 2.613065 4.889975 4.232435 0.000000 5.501685 4.896467 2.997143 2.200576 3.679008 1.108517 2.897393 4.332526 3.194254 2.158642 4.482090 6.873609 7.662452 9.108186 10.070018 3.098337 2.462886 4.419375 4.417026 1.757515 0.000000 4.376160 4.613455 2.159369 2.839237 2.680650 2.727618 1.098643 3.439175 2.759035 2.782148 3.846240 5.731812 6.852614 8.219828 9.410761 3.801211 3.249776 2.808072 3.739527 3.818467 2.442318 0.000000 4.648966 5.665962 2.148963 3.471643 2.801963 4.052856 1.100721 2.634821 3.665496 4.161359 4.642748 5.970100 7.110303 8.438274 9.643332 4.258033 3.708694 2.466756 3.672162 5.125293 3.969500 1.796171 0.000000 5.753678 6.241086 2.155072 2.691108 3.467338 3.251675 1.100972 2.781546 4.061775 3.981354 5.362997 7.187420 8.206901 9.633000 10.745551 3.695756 2.472721 3.679843 4.271934 4.183974 2.902834 1.805065 1.801720 0.000000 5.190121 6.391553 2.155725 2.666121 2.773303 4.118143 3.442270 1.100703 4.072496 4.557570 5.254087 6.584504 7.011340 8.491247 9.209351 2.371707 2.908690 3.272896 2.391892 4.676749 4.778719 4.283145 3.680613 3.738404 0.000000 6.039038 7.096087 2.155506 2.785346 3.456751 4.194594 2.663236 1.100911 4.674781 4.939969 5.991495 7.487877 8.197978 9.665304 10.560768 3.124779 2.491297 3.752457 3.624496 4.894299 4.445037 3.712228 2.862342 2.504631 1.801297 0.000000 4.826641 6.367674 2.153067 3.455871 2.668586 4.692979 2.762505 1.100935 4.147001 4.891821 5.150332 6.154163 6.891208 8.272983 9.215262 3.642216 3.705545 2.531475 2.746434 5.544895 5.096761 3.706391 2.453538 3.233108 1.800336 1.801266 0.000000 3.989246 2.537324 3.971440 3.530710 3.512884 2.251857 4.276358 5.430910 2.113176 1.096752 2.637105 5.057970 5.648314 6.983737 7.869877 3.856145 4.409737 4.218028 4.092136 2.543748 2.662234 3.538997 5.070481 4.877019 5.633777 6.020305 5.962293 0.000000 2.127215 2.472621 6.144230 6.856947 4.716807 6.432332 6.375112 7.103081 4.025916 4.987011 2.579865 1.104084 2.193038 2.830537 4.260931 6.950920 7.893769 4.373273 5.005384 7.085705 6.898800 5.832954 6.305603 7.446002 7.313634 8.074280 6.853418 4.904097 0.000000 2.065088 3.785022 5.941388 6.948866 4.498938 6.919507 6.249195 6.550272 4.407860 5.650734 3.282512 1.101911 2.199229 2.828646 4.261172 6.977948 7.933641 3.868013 4.617562 7.685242 7.446238 5.987190 5.928196 7.349537 6.741266 7.561766 6.062754 5.896779 1.812391 0.000000 2.719193 4.089685 6.237735 6.891341 4.720289 6.974594 7.084893 6.689000 4.628107 5.774263 3.643848 2.171004 1.107286 2.184705 2.797401 6.525825 7.939758 4.566586 4.289983 7.460245 7.799427 6.963591 7.015046 8.128109 6.462558 7.786966 6.421783 6.020944 3.100621 2.535788 0.000000 2.772209 2.944317 6.439887 6.814510 4.937223 6.511926 7.201401 7.235871 4.283037 5.148600 3.045074 2.169771 1.106426 2.182400 2.799450 6.515062 7.914484 5.003218 4.714993 6.865674 7.296675 6.838563 7.336749 8.221547 7.064566 8.290271 7.172557 5.078806 2.517105 3.103387 1.787519 0.000000 4.188378 4.424829 8.338375 8.947470 6.814713 8.573464 8.803194 9.126320 6.195810 7.116026 4.742861 2.769694 2.184972 1.108147 2.179469 8.803547 10.031328 6.545754 6.771537 9.048819 9.188263 8.342629 8.724089 9.881596 9.114915 10.176510 8.846641 6.929520 2.606060 3.160123 3.098280 2.529273 0.000000 4.153478 5.252950 8.186307 9.009243 6.662211 8.930878 8.708980 8.704306 6.439694 7.580768 5.146362 2.767484 2.187104 1.108628 2.180462 8.816175 10.054573 6.220769 6.488134 9.509172 9.592052 8.444506 8.456178 9.805023 8.663414 9.775762 8.254941 7.645083 3.165255 2.602046 2.538695 3.097975 1.777530 0.000000 5.253152 5.379699 8.951767 9.288593 7.446178 9.017000 9.780827 9.597095 6.881649 7.685087 5.652673 4.250460 2.833543 2.198966 1.105569 8.853885 10.380855 7.462798 7.062303 9.247543 9.842437 9.448795 9.858375 10.804905 9.293073 10.677945 9.471303 7.517830 4.475917 4.827042 3.165344 2.615483 2.542415 3.107418 0.000000 5.222583 6.080323 8.804975 9.343119 7.301705 9.354551 9.692292 9.189503 7.099191 8.115404 5.994012 4.248159 2.832353 2.200263 1.105801 8.860353 10.398095 7.174476 6.784072 9.695552 10.218314 9.536490 9.618019 10.730955 8.842334 10.289698 8.913680 8.181810 4.825190 4.479884 2.611468 3.167362 3.107628 2.548374 1.787702 0.000000 6.005834 6.498048 9.945245 10.497062 8.404523 10.309570 10.660534 10.492358 7.991498 8.943715 6.683123 4.730485 3.527639 2.196347 1.104168 10.126736 11.581023 8.204730 8.061951 10.666308 11.079370 10.356396 10.568657 11.730340 10.260864 11.587604 10.193676 8.835527 4.951061 4.947684 3.810804 3.812547 2.521499 2.519596 1.784399 1.784826 0.000000 1.2384239 0.2308978 0.2145980 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9045 NPrTT= 44932 LenC2= 8039 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.198258429433 -674.168967149200 0.029291280233 -674.397201612756 -0.228234463556 -674.404215650152 -0.007014037396 -674.510282870633 -0.106067220481 -674.534134437407 -0.023851566774 -674.534864255939 -0.000729818532 -674.534914304829 -0.000050048891 -674.534917688324 -0.000003383495 -674.534941931966 -0.000024243642 -674.534942167812 -0.000000235847 -674.534942114028 0.000000053784 -674.534942254297 -0.000000140269 -674.534942258633 -0.000000004336 -674.534942259363 -0.000000000731 -674.534942259410 -0.000000000047 -674.534942259417 -0.000000000007 -674.534942259 17 6.714990056931e+02 -3.651678508225e+03 1.256950609617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47525835e+00 2.09656533e+00 4.35935191e-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 8 8 7 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 -0.009918814 0.015209524 0.007349514 0.026805823 -0.063463715 -0.020467665 -0.003383497 0.009301963 0.001268386 -0.009045419 0.000959181 -0.017633527 0.013915177 0.011768984 0.004805175 -0.013518559 -0.008626308 -0.006004967 -0.004464836 -0.015206459 0.017211177 -0.005008790 0.021233121 0.002990471 0.012409339 0.001095767 0.005419995 -0.007124516 -0.016038600 -0.010568402 -0.029530707 0.043125658 0.011145195 -0.001002296 0.005420443 0.005244851 0.003006576 -0.002722964 -0.003986840 0.001825442 -0.001410254 0.003927617 0.008156511 0.000212235 -0.001966518 0.001328142 -0.001760899 0.010143380 0.007617832 0.001617824 0.004404867 -0.009349483 -0.002355122 -0.009179964 -0.008551494 -0.002581537 0.005344512 0.001322508 0.003671258 0.006998313 0.002169441 0.002704451 -0.001472509 0.000646850 0.005868218 -0.004681376 0.001881639 0.003515579 -0.006501977 0.001897870 0.003537635 -0.005476043 0.001251095 -0.007204441 -0.000240216 0.002134957 -0.006681414 -0.000864716 0.001489407 -0.007075672 -0.001661498 0.003198902 0.004177660 0.003836014 0.002408800 0.000220037 -0.000354646 0.007917345 -0.002651628 -0.000829084 0.000068447 0.001792248 0.003205753 0.000906735 0.000156681 0.003386331 -0.000781950 0.000082840 -0.000502978 -0.000921585 0.000517671 0.000057041 -0.001588547 -0.004538165 -0.003503026 -0.002580914 0.005832069 -0.001947281 0.004412568 0.000296131 0.001104643 0.063463715 0.010604772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.546301958898 -674.546345034556 -0.000043075658 -674.546344661093 0.000000373464 -674.546345122028 -0.000000460935 -674.546345157459 -0.000000035431 -674.546345164823 -0.000000007364 -674.546345165909 -0.000000001086 -674.546345165942 -0.000000000033 -674.546345165944 -0.000000000002 -674.546345166 9 6.711130641575e+02 -3.627412743641e+03 1.245097582181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.919027 -18.871724 -14.289681 -10.146029 -10.115930 -10.112324 -10.106905 -10.103251 -10.071651 -10.067734 -10.063775 -10.049884 -9.984412 -9.973976 -9.951871 -1.118347 -1.092425 -1.043070 -0.910265 -0.875118 -0.841040 -0.818403 -0.813880 -0.770892 -0.751688 -0.731644 -0.688283 -0.651891 -0.641380 -0.625099 -0.617473 -0.604907 -0.593139 -0.583767 -0.565187 -0.560038 -0.540751 -0.532724 -0.526518 -0.524278 -0.518634 -0.514153 -0.507326 -0.504490 -0.493192 -0.481110 -0.470294 -0.462220 -0.456670 -0.432341 -0.420693 -0.396095 -0.391427 -0.374435 -0.371834 -0.362141 -0.356612 -0.343768 -0.212265 -0.140450 -0.103853 -0.092684 -0.086513 -0.082931 -0.079287 -0.056802 -0.052778 -0.033446 -0.029810 -0.029245 -0.023830 -0.013596 -0.005886 0.006599 0.010988 0.013058 0.019645 0.030466 0.035274 0.041032 0.044612 0.052736 0.059353 0.063662 0.068860 0.074418 0.085769 0.090906 0.097169 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85930 0.94725 0.90692 1.04982 1.16877 1.19671 0.26659 0.35371 0.41371 1.13255 0.85912 0.97933 0.85645 1.24393 1.06289 1.06349 0.38273 0.25220 0.37208 1.15948 0.83083 0.83022 0.77285 0.99862 0.99185 0.99314 0.18136 0.16901 0.17476 1.17439 0.81410 0.73714 0.64392 0.93368 0.90493 0.77138 0.23092 0.08865 0.08296 1.17435 0.81398 0.73448 0.69592 0.69281 0.94397 0.99017 -0.00120 0.13683 0.26270 1.17420 0.81423 0.72135 0.66617 0.89517 0.85712 0.94970 0.08754 0.05437 0.24723 1.17429 0.81423 0.73751 0.71527 0.94703 0.93402 0.79398 0.19341 0.16878 0.08948 1.17430 0.81421 0.73928 0.70918 0.96905 0.71655 0.98552 0.19467 0.04064 0.21018 1.17435 0.81392 0.75178 0.41105 0.89873 0.87045 0.83372 0.00229 -0.14198 0.14428 1.17444 0.81401 0.75132 0.59463 0.88398 0.94279 0.75177 0.08229 0.15009 0.16212 1.17456 0.81388 0.80042 0.23716 0.88508 0.81884 0.76082 0.12301 0.08839 0.15505 1.17448 0.81406 0.75254 0.63672 0.64243 0.98768 0.93283 0.01973 0.19102 0.14099 1.17429 0.81426 0.72804 0.60550 0.86564 0.92491 0.87562 0.06185 0.18003 0.12114 1.17430 0.81432 0.72356 0.61771 0.83718 0.92302 0.89262 0.05840 0.17712 0.12929 1.17425 0.81438 0.72470 0.68932 0.90552 0.91628 0.88242 0.19725 0.20989 0.16565 0.51128 0.20501 0.51110 0.21100 0.50508 0.19707 0.50711 0.20678 0.50176 0.21799 0.50571 0.22854 0.50680 0.20080 0.50707 0.22710 0.50753 0.22438 0.50726 0.22148 0.50669 0.22433 0.50656 0.22217 0.50340 0.19597 0.50907 0.24611 0.51428 0.25410 0.51169 0.28309 0.51140 0.26009 0.51254 0.27725 0.51330 0.28706 0.51014 0.27322 0.51028 0.27878 0.50992 0.25675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 -0.295165 -0.204778 -0.102109 -0.382070 -0.444020 -0.467082 -0.568007 -0.553587 0.241403 -0.307431 0.142784 -0.292494 -0.351275 -0.347500 -0.679651 0.283710 0.277900 0.297842 0.286115 0.280251 0.265753 0.292397 0.265835 0.268089 0.271259 0.268987 0.271271 0.300629 0.244814 0.231619 0.205226 0.228514 0.210212 0.199641 0.216646 0.210943 0.233327 1.00000 -4.52888805e+00 2.13990342e+00 4.19030754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.5113 5.4391 1.0651 12.7761 -27.1989 -80.5781 -81.0495 -7.8122 1.8463 2.3760 35.7433 -17.6359 -18.1073 -7.8122 1.8463 2.3760 -122.3269 -9.4988 10.6017 -55.5418 26.8611 11.7944 -30.7817 -11.5822 3.0757 -10.8801 -4664.8225 -740.9455 -455.8112 -38.4911 40.6913 23.8621 -57.0547 51.6758 -50.0890 -965.7206 -945.9728 -194.4831 6.6459 19.7974 18.7727 0 -674.5463452 4.426E-9 3.592E-5 26.5742352,-13.1118672,-13.462368,-5.8082137,1.3726648,1.7665075 C01 [X(C12H22N1O2)] -4.6741427 1.8336502 0.4418267 @ -0.000037925 0.000121289 0.000091744 0.000035551 -0.000193389 -0.000077230 -0.000011826 0.000071759 0.000009324 -0.000012443 0.000005354 -0.000054478 0.000029898 0.000004841 0.000013698 -0.000077627 -0.000028866 -0.000060670 -0.000001225 -0.000065150 0.000056961 0.000006331 0.000038303 -0.000002124 -0.000023076 0.000075816 0.000016937 0.000026462 -0.000074137 -0.000041689 0.000026000 0.000040009 -0.000000163 -0.000062271 0.000024038 -0.000044811 0.000075739 -0.000034602 -0.000021844 -0.000025678 0.000003999 -0.000013686 0.000004132 -0.000007897 0.000014627 -0.000001096 0.000004630 0.000033201 0.000015962 0.000008886 0.000019303 -0.000025304 -0.000000575 -0.000006265 -0.000004447 -0.000018147 0.000016472 0.000013374 0.000024972 0.000030221 0.000003346 0.000020659 -0.000001299 -0.000005496 0.000031126 -0.000004406 0.000004624 -0.000008873 -0.000013228 0.000008120 0.000010461 -0.000006375 0.000006503 -0.000017043 0.000020269 0.000012797 -0.000015875 0.000008856 -0.000003819 -0.000018194 0.000005800 0.000005556 0.000022107 -0.000003961 0.000007162 -0.000019598 0.000017222 0.000010145 -0.000022028 0.000000236 -0.000003342 0.000020032 0.000010953 -0.000000750 0.000003251 0.000000081 -0.000001992 -0.000011267 -0.000005270 0.000006692 -0.000007417 0.000010806 -0.000008486 -0.000010400 -0.000024050 -0.000006821 0.000026934 -0.000002837 0.000015228 -0.000005008 0.000007677 190.13389999999993 AuxInfo=1/0/N:15,7,8,14,13,6,10,4,12,5,9,11,3,2,1/E:(2,3)/CRV:7.3,11.3,12.3,13.4,14.1/rA:37OO1N4CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s1s2s9;s1;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000202506 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,14,13,6,10,4,12,5,9,11,3,2,1/E:(2,3)/CRV:7.3,11.3,12.3,13.4,14.1/rA:37OO1N4CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s1s2s9;s1;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28390.inp" -scrdir="/scratch/" chk=000202506-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 000202506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000073 0.068479 0.028315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.955058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.6557715275 194 448 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,14,13,6,10,4,12,5,9,11,3,2,1/E:(2,3)/CRV:7.3,11.3,12.3,13.4,14.1/rA:37OO1N4CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s1s2s9;s1;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344919 0.000000 4.179233 4.962131 0.000000 4.988180 5.178252 1.546243 0.000000 2.677816 3.757174 1.545436 2.518475 0.000000 4.892497 4.394388 2.554157 1.535957 3.013976 0.000000 4.673619 5.307358 1.527736 2.529932 2.517131 3.014592 0.000000 5.028950 6.228910 1.525752 2.500853 2.499064 3.881721 2.486626 0.000000 2.371032 2.441140 2.539622 2.859843 1.516520 2.522985 3.150818 3.847607 0.000000 3.634673 2.885909 2.885268 2.527352 2.532357 1.508655 3.343625 4.334817 1.360731 0.000000 1.391018 1.250317 3.905787 4.352671 2.578804 3.890895 4.364080 5.075537 1.501017 2.471031 0.000000 1.510441 2.810872 5.681603 6.482055 4.178978 6.291648 6.095776 6.462540 3.781657 4.930695 2.472409 0.000000 2.507245 3.422082 6.453950 7.065919 4.909703 6.918866 7.142052 7.121514 4.511674 5.577486 3.260090 1.532071 0.000000 3.881397 4.582715 7.950198 8.604203 6.405717 8.407640 8.550816 8.587154 5.988705 7.020026 4.642769 2.539933 1.549758 0.000000 5.071723 5.612221 8.914919 9.428664 7.381186 9.269369 9.689101 9.465849 6.979475 7.933135 5.725159 3.919143 2.565382 1.543600 0.000000 5.018911 5.300237 2.130035 1.103661 2.681440 2.185138 3.450526 2.676239 3.086769 2.905814 4.465194 6.465489 6.817805 8.367180 9.035050 0.000000 6.019652 6.222828 2.148307 1.102875 3.458610 2.202742 2.766302 2.665945 3.912669 3.478999 5.413068 7.523939 8.144928 9.682053 10.511552 1.794646 0.000000 2.403984 3.979929 2.152369 3.455657 1.102389 3.933039 2.625561 2.805975 2.171352 3.341060 2.756927 3.795995 4.743574 6.133813 7.244446 3.717585 4.272662 0.000000 2.896442 4.168353 2.147808 2.849998 1.105250 3.568605 3.434821 2.563972 2.178552 3.155006 3.005537 4.287329 4.697269 6.213145 7.005741 2.567420 3.779267 1.779438 0.000000 5.627235 4.869031 3.478166 2.150370 3.888751 1.106865 4.073669 4.639157 3.300127 2.151243 4.540230 6.961790 7.410448 8.889491 9.615067 2.413029 2.613064 4.889975 4.232435 0.000000 5.501686 4.896468 2.997143 2.200576 3.679009 1.108517 2.897394 4.332526 3.194254 2.158642 4.482091 6.873610 7.662453 9.108186 10.070018 3.098337 2.462886 4.419376 4.417026 1.757515 0.000000 4.376159 4.613454 2.159368 2.839237 2.680649 2.727619 1.098642 3.439175 2.759034 2.782148 3.846241 5.731811 6.852614 8.219828 9.410760 3.801211 3.249776 2.808072 3.739526 3.818467 2.442319 0.000000 4.648965 5.665962 2.148963 3.471643 2.801963 4.052857 1.100721 2.634821 3.665496 4.161359 4.642749 5.970101 7.110303 8.438274 9.643332 4.258033 3.708694 2.466757 3.672162 5.125293 3.969501 1.796171 0.000000 5.753678 6.241086 2.155072 2.691108 3.467338 3.251674 1.100972 2.781545 4.061774 3.981353 5.362997 7.187421 8.206901 9.633000 10.745550 3.695756 2.472721 3.679843 4.271934 4.183974 2.902834 1.805065 1.801720 0.000000 5.190121 6.391553 2.155724 2.666121 2.773303 4.118143 3.442269 1.100703 4.072495 4.557570 5.254087 6.584504 7.011340 8.491247 9.209351 2.371707 2.908690 3.272896 2.391892 4.676749 4.778719 4.283143 3.680612 3.738404 0.000000 6.039037 7.096087 2.155506 2.785346 3.456750 4.194594 2.663236 1.100910 4.674781 4.939969 5.991495 7.487877 8.197978 9.665304 10.560767 3.124779 2.491297 3.752457 3.624495 4.894298 4.445037 3.712228 2.862342 2.504631 1.801296 0.000000 4.826640 6.367673 2.153067 3.455872 2.668585 4.692979 2.762504 1.100935 4.147000 4.891822 5.150332 6.154163 6.891208 8.272983 9.215262 3.642216 3.705545 2.531475 2.746433 5.544895 5.096761 3.706390 2.453538 3.233108 1.800336 1.801266 0.000000 3.989245 2.537325 3.971439 3.530709 3.512883 2.251857 4.276357 5.430909 2.113176 1.096751 2.637105 5.057970 5.648314 6.983736 7.869876 3.856145 4.409736 4.218027 4.092135 2.543748 2.662234 3.538996 5.070480 4.877018 5.633776 6.020304 5.962293 0.000000 2.127215 2.472620 6.144231 6.856947 4.716807 6.432332 6.375111 7.103081 4.025917 4.987011 2.579865 1.104084 2.193038 2.830537 4.260931 6.950921 7.893769 4.373273 5.005384 7.085705 6.898800 5.832954 6.305603 7.446002 7.313633 8.074279 6.853418 4.904097 0.000000 2.065089 3.785022 5.941388 6.948866 4.498938 6.919507 6.249195 6.550273 4.407861 5.650735 3.282512 1.101912 2.199230 2.828647 4.261172 6.977949 7.933642 3.868013 4.617562 7.685243 7.446239 5.987190 5.928196 7.349537 6.741266 7.561766 6.062754 5.896779 1.812391 0.000000 2.719193 4.089685 6.237734 6.891341 4.720289 6.974593 7.084892 6.689000 4.628107 5.774263 3.643847 2.171003 1.107286 2.184706 2.797402 6.525825 7.939758 4.566586 4.289983 7.460245 7.799427 6.963590 7.015046 8.128109 6.462558 7.786965 6.421782 6.020943 3.100621 2.535788 0.000000 2.772209 2.944317 6.439887 6.814510 4.937223 6.511926 7.201401 7.235871 4.283037 5.148600 3.045074 2.169771 1.106427 2.182400 2.799450 6.515062 7.914484 5.003218 4.714993 6.865674 7.296675 6.838563 7.336749 8.221546 7.064566 8.290271 7.172557 5.078806 2.517105 3.103388 1.787520 0.000000 4.188378 4.424829 8.338375 8.947469 6.814713 8.573464 8.803194 9.126320 6.195810 7.116027 4.742860 2.769694 2.184971 1.108147 2.179469 8.803547 10.031328 6.545753 6.771537 9.048819 9.188263 8.342629 8.724088 9.881596 9.114915 10.176510 8.846640 6.929520 2.606060 3.160122 3.098280 2.529274 0.000000 4.153478 5.252949 8.186307 9.009244 6.662211 8.930878 8.708980 8.704306 6.439695 7.580768 5.146361 2.767484 2.187104 1.108629 2.180462 8.816175 10.054574 6.220769 6.488135 9.509172 9.592053 8.444506 8.456178 9.805023 8.663414 9.775762 8.254941 7.645083 3.165255 2.602046 2.538696 3.097976 1.777529 0.000000 5.253153 5.379699 8.951768 9.288593 7.446178 9.017001 9.780827 9.597095 6.881649 7.685088 5.652672 4.250460 2.833543 2.198966 1.105569 8.853886 10.380855 7.462798 7.062304 9.247543 9.842438 9.448795 9.858375 10.804905 9.293073 10.677944 9.471302 7.517831 4.475917 4.827042 3.165345 2.615483 2.542416 3.107418 0.000000 5.222584 6.080323 8.804976 9.343120 7.301706 9.354551 9.692293 9.189503 7.099192 8.115405 5.994012 4.248160 2.832353 2.200264 1.105802 8.860353 10.398096 7.174477 6.784073 9.695552 10.218315 9.536491 9.618020 10.730956 8.842335 10.289699 8.913680 8.181811 4.825191 4.479885 2.611469 3.167363 3.107629 2.548375 1.787702 0.000000 6.005835 6.498048 9.945246 10.497063 8.404524 10.309570 10.660534 10.492359 7.991499 8.943715 6.683123 4.730485 3.527639 2.196348 1.104169 10.126737 11.581024 8.204730 8.061952 10.666309 11.079371 10.356396 10.568658 11.730340 10.260864 11.587604 10.193677 8.835527 4.951061 4.947685 3.810805 3.812548 2.521499 2.519596 1.784399 1.784827 0.000000 C12H22NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,14,13,6,10,4,12,5,9,11,3,2,1/E:(2,3)/CRV:7.3,11.3,12.3,13.4,14.1/rA:37OO1N4CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s6s9;s1s2s9;s1;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2384241 0.2308978 0.2145980 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= 9045 NPrTT= 44932 LenC2= 8039 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.210133256053 -674.122698435191 0.087434820862 -674.368225371432 -0.245526936242 -674.343035636174 0.025189735258 -674.507813801961 -0.164778165786 -674.545467569724 -0.037653767763 -674.546171081963 -0.000703512239 -674.546313311525 -0.000142229562 -674.546344635221 -0.000031323697 -674.546346760845 -0.000002125623 -674.546328046927 0.000018713918 -674.546328363806 -0.000000316879 -674.546328273228 0.000000090578 -674.546328416801 -0.000000143573 -674.546328440596 -0.000000023795 -674.546328441013 -0.000000000417 -674.546328441056 -0.000000000043 -674.546328441069 -0.000000000013 -674.546328441 18 6.711132035958e+02 -3.627413040073e+03 1.245097736509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616182. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 1.90D+02 7.08D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.10D+02 2.20D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 1.70D-01 3.47D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 4.46D-05 4.92D-04. 48 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 2.41D-09 4.40D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 6.96D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.700 9.375 134.296 -7.270 -3.689 107.815 251.272 23.631 256.485 -19.064 -10.831 173.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041.900S Tue Nov 7 17:27:10 2017 -18.91903 -18.87173 -14.28968 -10.14603 -10.11593 -10.11232 -10.10690 -10.10325 -10.07164 -10.06773 -10.06376 -10.04988 -9.98441 -9.97397 -9.95187 -1.11835 -1.09242 -1.04307 -0.91026 -0.87512 -0.84104 -0.81840 -0.81388 -0.77089 -0.75169 -0.73164 -0.68828 -0.65189 -0.64138 -0.62510 -0.61747 -0.60490 -0.59313 -0.58377 -0.56519 -0.56004 -0.54075 -0.53272 -0.52652 -0.52428 -0.51863 -0.51415 -0.50733 -0.50449 -0.49319 -0.48111 -0.47029 -0.46222 -0.45667 -0.43234 -0.42069 -0.39609 -0.39143 -0.37443 -0.37183 -0.36214 -0.35661 -0.34377 -0.21227 -0.14045 -0.10385 -0.09268 -0.08651 -0.08293 -0.07929 -0.05679 -0.05277 -0.03344 -0.02981 -0.02923 -0.02381 -0.01359 -0.00588 0.00661 0.01099 0.01306 0.01965 0.03047 0.03528 0.04104 0.04462 0.05273 0.05936 0.06367 0.06886 0.07441 0.08578 0.09091 0.09717 0.10123 0.10788 0.11129 0.11253 0.11715 0.12620 0.13515 0.14287 0.14561 0.15285 0.15350 0.16344 0.16601 0.17376 0.17925 0.18731 0.19472 0.20234 0.20866 0.21442 0.21889 0.22787 0.23453 0.24040 0.25163 0.26456 0.26939 0.27529 0.29034 0.30277 0.31621 0.32647 0.32754 0.34044 0.35994 0.36450 0.38612 0.39979 0.41417 0.42255 0.45131 0.46019 0.47481 0.51676 0.53355 0.56623 0.60193 0.63691 0.65620 0.66408 0.69325 0.72122 0.74672 0.75942 0.76470 0.76987 0.79284 0.80505 0.82355 0.82657 0.86481 0.87056 0.87865 0.90080 0.90687 0.91544 0.93089 0.93679 0.94695 0.95151 0.96900 0.98441 1.01293 1.01385 1.02145 1.03744 1.04702 1.07012 1.08686 1.10383 1.11710 1.13032 1.15961 1.19628 1.24965 1.30324 1.31544 1.40200 1.57176 1.65475 22.21033 22.34294 22.39422 22.40206 22.40564 22.43177 22.46175 22.48705 22.50711 22.55522 22.57867 22.59179 31.28677 41.40333 41.44163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 -0.295128 -0.204771 -0.102401 -0.381751 -0.443920 -0.467264 -0.567949 -0.553421 0.241597 -0.307518 0.142721 -0.292298 -0.351292 -0.347497 -0.679598 0.283635 0.277861 0.297808 0.286056 0.280261 0.265769 0.292405 0.265831 0.268077 0.271226 0.268948 0.271232 0.300649 0.244777 0.231548 0.205213 0.228492 0.210207 0.199621 0.216624 0.210931 0.233318 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.295128 -0.204771 -0.102401 0.179745 0.139945 0.078766 0.258364 0.257986 0.241597 -0.006869 0.142721 0.184027 0.082413 0.062332 -0.018726 1.00000 4.74982599e+00 -1.66930867e+00 -2.40785558e-01 1.79699701e+02 9.37483592e+00 1.34296192e+02 -7.27010584e+00 -3.68908973e+00 1.07815108e+02 -6.3509 -0.0010 -0.0009 -0.0008 5.9079 10.2771 30.2104 34.5340 56.9524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9728 34.2245 56.9274 65.4401 88.4590 106.0201 127.8069 186.2895 193.3305 206.3403 228.6060 233.5488 263.2419 273.4935 283.0043 321.7683 327.5374 358.1746 394.3465 414.9542 427.3093 458.2647 488.1465 512.3294 570.3906 684.6729 697.9598 729.7770 745.4792 796.5195 818.2152 857.5028 875.2674 885.0761 894.6644 903.0439 927.9033 940.9212 951.4097 990.3771 991.3446 1028.9440 1042.2749 1058.1849 1070.7932 1096.9569 1101.5810 1114.9154 1129.4742 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