Gaussian 09 GINC-KIMIK2023 CBGUSER 000216094 EM64L-G09RevD.01 23-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 198.15589999999992 0 1 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30603.inp" -scrdir="/scratch/" chk=000216094.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 000216094 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 14 45 3 4 5 6 13 17 7 18 19 8 20 21 11 22 23 9 24 25 10 26 27 10 28 29 30 31 12 32 33 14 34 35 36 37 38 15 16 39 40 41 42 43 44 1.4537 0.9699 1.5009 1.4905 1.4986 1.5475 1.5392 1.1241 1.5398 1.1152 1.114 1.537 1.1127 1.1147 1.5339 1.1062 1.1084 1.534 1.1067 1.1056 1.5339 1.1075 1.1079 1.5339 1.1078 1.1078 1.1075 1.108 1.5309 1.1101 1.1069 1.544 1.1085 1.1058 1.0951 1.0948 1.0945 1.5313 1.5275 1.0937 1.0959 1.0967 1.0973 1.0975 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 3 3 4 2 2 2 6 6 13 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 6 6 6 12 12 32 11 11 11 14 14 34 3 3 3 36 36 37 1 1 1 12 12 15 14 14 14 39 39 40 14 14 14 42 42 43 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 16 16 16 45 4 5 5 6 13 17 13 17 17 7 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 12 15 16 15 16 16 39 40 41 40 41 41 42 43 44 43 44 44 111.6292 114.673 110.8226 114.8922 109.8368 114.8816 106.1656 109.7458 107.9135 108.0121 117.4439 105.5852 108.6424 109.4705 109.3514 105.6842 113.1957 112.4413 105.8118 109.5524 108.8383 106.6731 111.8053 109.1034 109.9003 110.0175 109.9364 105.904 112.3947 109.0433 110.4706 109.1028 109.9206 105.6739 112.8517 108.6373 110.1111 109.1465 110.3269 105.4828 113.2843 109.6383 109.2985 109.6035 109.0418 105.6918 113.4252 109.7146 109.1653 109.6364 108.959 105.6423 111.4118 109.2035 109.8459 110.3976 110.1295 105.6908 113.3252 110.2243 109.9078 108.3476 109.4438 105.2681 111.3899 111.8821 111.2166 107.4216 107.3171 107.3775 106.7424 108.4719 102.5431 112.6031 113.3065 112.3972 112.2885 111.4027 110.6734 107.1342 107.6724 107.4417 110.8101 110.6559 111.8762 106.4831 108.403 108.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 45 45 45 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 13 13 13 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 15 16 6 13 17 6 13 17 7 18 19 7 18 19 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 36 37 38 36 37 38 36 37 38 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 32 33 12 32 33 12 32 33 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 14 34 35 14 34 35 14 34 35 1 15 16 1 15 16 1 15 16 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -68.2942 53.2833 172.3525 -64.5675 59.7114 179.008 163.3439 -72.3772 46.9195 -94.0953 143.5757 30.6029 36.0264 -86.3026 160.7246 175.1154 50.3014 -65.7763 43.1391 -81.6749 162.2475 -63.4127 174.667 58.9586 169.3785 47.4582 -68.2502 51.907 -70.0133 174.2783 53.8868 -66.367 173.5552 178.2137 57.9599 -62.1179 -64.3764 175.3699 55.2921 -88.4686 150.4213 34.7047 31.8432 -89.2669 155.0165 147.188 26.0779 -89.6387 -92.2682 146.5506 31.4943 34.0954 -87.0859 157.8578 150.3823 29.2011 -85.8552 -179.703 58.0878 -57.391 -58.3094 179.4814 64.0026 57.9463 -64.2629 -179.7416 72.6027 -50.1748 -165.5926 -166.3213 70.9011 -44.5166 -50.8782 -173.6558 70.9264 74.4935 -48.483 -163.8091 -164.6149 72.4086 -42.9175 -49.1498 -172.1263 72.5476 -55.5984 67.4211 -177.411 67.1984 -169.7821 -54.6142 -177.5465 -54.527 60.6409 179.7575 58.1448 -57.443 -58.725 179.6623 64.0746 57.6091 -64.0036 -179.5914 -176.7891 64.288 -64.67 -54.131 -173.0539 57.9881 60.1551 -58.7678 172.2742 -71.0133 168.8118 49.3404 46.8952 -73.2797 167.2488 176.3232 56.1483 -63.3232 60.0448 -57.8382 -178.8547 -54.6119 -172.4949 66.4886 176.3248 58.4418 -62.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 10729 LenP2D= 34182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.51D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00249 0.00260 0.00303 0.00339 0.00358 0.00395 0.00421 0.00483 0.00545 0.00604 0.00803 0.01010 0.01322 0.02065 0.02478 0.03253 0.03447 0.03505 0.03677 0.03857 0.03969 0.04194 0.04340 0.04463 0.04656 0.04692 0.04729 0.04785 0.04876 0.04958 0.05109 0.05357 0.05435 0.05479 0.05491 0.05555 0.05624 0.05733 0.05769 0.05811 0.06045 0.06164 0.06928 0.06946 0.07766 0.08300 0.08368 0.08476 0.08622 0.08644 0.08759 0.08872 0.08918 0.09473 0.10052 0.12163 0.12274 0.12359 0.12455 0.12663 0.12945 0.14606 0.15486 0.15828 0.15914 0.16000 0.16001 0.16006 0.16021 0.16026 0.16069 0.16192 0.16350 0.16461 0.16892 0.18069 0.19380 0.20101 0.21534 0.21697 0.21977 0.22235 0.23507 0.27285 0.27675 0.28072 0.28144 0.28464 0.28706 0.28905 0.29123 0.29153 0.29297 0.29660 0.29996 0.30852 0.31432 0.32044 0.32110 0.32230 0.32327 0.32602 0.32704 0.32769 0.32808 0.32830 0.32832 0.32844 0.32863 0.32867 0.32933 0.32968 0.33024 0.33034 0.33115 0.33268 0.33957 0.33974 0.34036 0.34169 0.34220 0.34309 0.34367 0.34403 0.34649 0.35186 0.39153 0.52395 RFO step: Lambda=-1.03301896D-07. 1 2 3 0.00207293 0.00000191 0.00000000 0.00000123 0.00000026 0.00000026 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.82628 1.87520 2.81993 2.80115 2.79997 2.93448 2.94160 2.09920 2.94683 2.10084 2.08901 2.92360 2.12087 2.09652 2.91678 2.09675 2.09765 2.92344 2.09635 2.09315 2.92851 2.09391 2.09390 2.92126 2.09881 2.09532 2.09813 2.09543 2.92025 2.09075 2.09583 2.93575 2.09552 2.10375 2.08962 2.09038 2.09042 2.91963 2.90668 2.09331 2.08760 2.08679 2.08643 2.08588 2.08576 1.88532 2.03736 1.96958 2.05972 1.95386 1.99604 1.83404 1.93621 1.86068 1.87300 2.06109 1.90882 1.86650 1.87003 1.90203 1.84409 2.01099 1.96187 1.86544 1.86959 1.89861 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0.00008 0.00009 -0.00011 0.00063 0.00064 0.00059 0.00040 0.00041 0.00036 0.00038 0.00039 0.00034 -0.00082 -0.00079 -0.00073 -0.00077 -0.00074 -0.00068 -0.00068 -0.00065 -0.00059 -0.00066 -0.00047 -0.00059 -0.00047 -0.00029 -0.00040 -0.00048 -0.00030 -0.00041 0.00143 0.00139 0.00154 0.00118 0.00114 0.00129 0.00137 0.00133 0.00148 0.00036 0.00029 0.00028 0.00045 0.00037 0.00036 0.00032 0.00025 0.00024 0.00137 0.00123 0.00139 0.00128 0.00114 0.00130 0.00135 0.00121 0.00137 2.82613 1.87532 2.81986 2.80105 2.80022 2.93445 2.94156 2.09918 2.94687 2.10076 2.08909 2.92357 2.12087 2.09652 2.91673 2.09677 2.09773 2.92341 2.09633 2.09314 2.92855 2.09391 2.09391 2.92130 2.09881 2.09528 2.09813 2.09540 2.92019 2.09068 2.09584 2.93575 2.09551 2.10381 2.08960 2.09036 2.09043 2.91977 2.90673 2.09329 2.08756 2.08679 2.08642 2.08588 2.08575 1.88513 2.03731 1.96943 2.05997 1.95382 1.99620 1.83410 1.93599 1.86075 1.87299 2.06121 1.90869 1.86634 1.86996 1.90222 1.84415 2.01121 1.96163 1.86557 1.86945 1.89856 1.85031 1.97563 1.89173 1.91476 1.91677 1.91049 1.85021 1.97363 1.88515 1.92273 1.89010 1.92803 1.85984 1.99553 1.87151 1.91599 1.88351 1.93481 1.85583 2.00138 1.88842 1.91164 1.90478 1.89568 1.85654 2.01273 1.88660 1.90407 1.90559 1.89310 1.85551 1.96373 1.88239 1.89927 1.93757 1.91422 1.86346 2.02595 1.91708 1.89338 1.87459 1.88800 1.85766 1.94128 1.94062 1.93225 1.88662 1.88170 1.87894 1.88501 1.89998 1.80421 1.95783 1.96321 1.94525 1.93750 1.94666 1.91538 1.88008 1.89059 1.89203 1.92369 1.91424 1.94235 1.88674 1.90042 1.89530 -1.02886 1.10103 -3.11240 -1.22372 0.99715 3.04654 2.58923 -1.47308 0.57631 -1.74493 2.39497 0.40600 0.68982 -1.45347 2.84075 3.10502 0.95666 -1.06633 0.64420 -1.50417 2.75603 -1.06901 3.08333 1.07049 2.96132 0.83048 -1.18236 0.92758 -1.20326 3.06708 0.92549 -1.17810 3.01724 -3.12770 1.05189 -1.03595 -1.10151 3.07808 0.99024 -1.48869 2.70315 0.67820 0.67400 -1.41735 2.84089 2.66166 0.57032 -1.45463 -1.49196 2.70402 0.69497 0.70464 -1.38256 2.89157 2.69743 0.61023 -1.39883 3.05693 0.91412 -1.10116 -1.10946 3.03091 1.01563 0.91506 -1.22775 3.04015 1.19199 -0.93827 -2.95515 -3.00269 1.15023 -0.86664 -0.97201 -3.10227 1.16404 1.25826 -0.87941 -2.89007 -2.94447 1.20104 -0.80962 -0.91871 -3.05639 1.21614 -0.94403 1.18346 -3.08474 1.17732 -2.97837 -0.96339 -3.08870 -0.96120 1.05378 3.11365 0.98348 -1.04044 -1.05803 3.09498 1.07107 0.99708 -1.13310 3.12617 -3.09914 1.09020 -1.11932 -0.94665 -3.04050 1.03318 1.05211 -1.04174 3.03193 -1.14614 3.04024 0.94323 0.93897 -1.15784 3.02834 -3.12505 1.06133 -1.03568 1.09913 -0.97616 -3.07375 -0.92973 -3.00503 1.18057 3.13721 1.06191 -1.03567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.009323 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.439901e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 14 45 3 4 5 6 13 17 7 18 19 8 20 21 11 22 23 9 24 25 10 26 27 10 28 29 30 31 12 32 33 14 34 35 36 37 38 15 16 39 40 41 42 43 44 1.4956 0.9923 1.4922 1.4823 1.4817 1.5529 1.5566 1.1108 1.5594 1.1117 1.1055 1.5471 1.1223 1.1094 1.5435 1.1096 1.11 1.547 1.1093 1.1076 1.5497 1.1081 1.108 1.5459 1.1106 1.1088 1.1103 1.1089 1.5453 1.1064 1.1091 1.5535 1.1089 1.1133 1.1058 1.1062 1.1062 1.545 1.5382 1.1077 1.1047 1.1043 1.1041 1.1038 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 3 3 4 2 2 2 6 6 13 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 11 11 22 4 4 4 9 9 24 5 5 5 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 6 6 6 12 12 32 11 11 11 14 14 34 3 3 3 36 36 37 1 1 1 12 12 15 14 14 14 39 39 40 14 14 14 42 42 43 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 16 16 16 45 4 5 5 6 13 17 13 17 17 7 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 12 15 16 15 16 16 39 40 41 40 41 41 42 43 44 43 44 44 108.0207 116.7323 112.8486 118.0132 111.948 114.3645 105.083 110.9364 106.6091 107.3153 118.0917 109.3676 106.9427 107.1449 108.9785 105.6586 115.221 112.4068 106.8818 107.1198 108.7821 106.0112 113.1872 108.3995 109.7085 109.8255 109.4559 106.0097 113.0894 108.0128 110.161 108.2861 110.474 106.5561 114.3317 107.2415 109.7685 107.9177 110.8588 106.3306 114.68 108.1916 109.5284 109.1353 108.6181 106.3663 115.3157 108.0931 109.1013 109.1861 108.4674 106.3083 112.5222 107.8447 108.82 111.0066 109.6827 106.7696 116.0887 109.8472 108.4775 107.4042 108.1689 106.4302 111.2215 111.1961 110.7128 108.0941 107.8143 107.6517 108.0002 108.8621 103.3685 112.1726 112.4868 111.4606 111.0138 111.5379 109.7488 107.7141 108.3221 108.4007 110.2106 109.6844 111.3032 108.0967 108.882 108.5891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 45 45 45 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 13 13 13 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 15 16 6 13 17 6 13 17 7 18 19 7 18 19 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 36 37 38 36 37 38 36 37 38 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 32 33 12 32 33 12 32 33 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 14 34 35 14 34 35 14 34 35 1 15 16 1 15 16 1 15 16 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -59.0878 62.9411 -178.4661 -70.1219 57.1366 174.5518 148.3531 -84.3883 33.0269 -100.0485 137.1434 23.1795 39.4518 -83.3563 162.6798 178.0012 54.8968 -61.0103 37.0083 -86.096 157.9969 -61.2007 176.7045 61.3698 169.7205 47.6257 -67.709 53.1907 -68.9042 175.7611 53.0142 -67.512 172.8617 -179.2099 60.264 -59.3624 -63.1156 176.3583 56.7319 -85.2917 154.8875 38.8738 38.6299 -81.1908 162.7954 152.5078 32.687 -83.3267 -85.5484 154.8569 39.7451 40.3226 -79.2721 165.6161 154.5021 34.9074 -80.2044 175.11 52.3461 -63.118 -63.5954 173.6407 58.1766 52.3993 -70.3646 174.1713 68.2979 -53.7577 -169.3052 -172.0381 65.9063 -49.6412 -55.6963 -177.7519 66.7006 72.057 -50.4234 -165.6228 -168.7284 68.7912 -46.4082 -52.6602 -175.1406 69.66 -54.042 67.8527 -176.7007 67.4995 -170.6058 -55.1593 -176.9302 -55.0355 60.411 178.4367 56.3762 -59.5791 -60.5934 177.3461 61.3908 57.1558 -64.9047 179.14 -177.6497 62.3838 -64.2203 -54.3066 -174.2731 59.1228 60.2029 -59.7635 173.6323 -65.6898 174.1763 54.0268 53.7734 -66.3606 173.49 -179.0705 60.7956 -59.3539 62.8972 -56.0003 -176.1921 -53.3433 -172.2408 67.5674 179.6715 60.7739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.678797 0.000000 6.296039 1.500928 0.000000 7.003323 1.490517 2.518369 0.000000 7.930400 1.498621 2.469374 2.519505 0.000000 4.935926 2.494774 1.547495 3.045219 3.812525 0.000000 8.485650 2.589982 3.461792 1.539767 2.953793 4.260015 0.000000 8.718566 2.534277 3.856150 2.914901 1.536964 5.019781 3.047633 0.000000 9.450045 3.400502 4.593117 2.554142 3.229818 5.511801 1.533959 2.564429 0.000000 9.800493 3.385832 4.620398 3.201320 2.558556 5.808322 2.562405 1.533901 1.533861 0.000000 3.797546 3.020053 2.551664 3.728957 4.242138 1.533890 5.177731 5.273219 6.188978 6.341447 0.000000 2.406287 4.416850 3.912472 4.823587 5.727826 2.532031 6.273403 6.672348 7.346025 7.678217 1.530943 0.000000 7.446206 2.562447 1.539241 3.090901 3.149102 2.524578 3.399448 4.505135 4.691785 4.839917 3.890763 5.049043 0.000000 1.453669 5.411325 5.120482 5.894174 6.580250 3.924407 7.412964 7.365501 8.303739 8.521145 2.568968 1.544001 6.408817 0.000000 2.422506 5.365983 5.501571 5.697581 6.453410 4.520511 7.226107 6.930843 7.881361 8.095458 3.122648 2.558552 6.907605 1.531283 0.000000 2.326118 5.944956 5.513237 6.734455 6.892362 4.532627 8.236914 7.779094 9.086947 9.073876 3.137552 2.565811 6.819227 1.527486 2.541748 0.000000 6.417753 2.110907 1.124121 3.443698 2.562903 2.174513 4.358346 4.048698 5.304039 5.027621 2.712784 4.149182 2.168636 5.165354 5.622443 5.240312 0.000000 6.904592 2.087695 3.348463 1.115192 2.945232 3.678778 2.181570 2.865016 2.610165 3.259363 3.964179 4.949846 4.155216 5.790577 5.308681 6.706952 4.139043 0.000000 6.403308 2.126992 2.571504 1.113971 3.436348 2.557603 2.179116 4.013079 3.440698 4.272193 3.401141 4.236283 3.041909 5.450007 5.408685 6.432317 3.639135 1.776585 0.000000 8.689605 2.181089 2.686850 2.998250 1.112725 4.193976 2.966920 2.178331 3.329614 2.630206 4.913934 6.391224 2.792691 7.380914 7.397527 7.658107 2.778138 3.669033 3.829461 0.000000 7.750822 2.097350 2.709280 3.412363 1.114732 3.983856 4.047810 2.170560 4.293766 3.452098 4.133107 5.656202 3.605195 6.343950 6.267411 6.418644 2.329994 3.731333 4.216150 1.786770 0.000000 5.032867 3.446073 2.176872 4.009114 4.626545 1.106161 5.054831 5.951470 6.397442 6.688520 2.176699 2.768256 2.654496 4.213635 5.113757 4.663634 2.560976 4.735166 3.433757 4.827578 4.719664 0.000000 5.057983 2.736241 2.188864 2.693889 4.189909 1.108446 3.855502 5.195619 5.189208 5.772806 2.177372 2.765030 2.836062 4.213694 4.654857 5.123615 3.099087 3.299019 1.862483 4.562971 4.601222 1.767547 0.000000 8.690256 3.456532 4.125489 2.169690 4.029404 4.644449 1.106662 4.113772 2.165373 3.493430 5.653334 6.550001 3.885785 7.756492 7.594510 8.719952 5.135337 2.708545 2.318767 4.001383 5.105508 5.352548 4.004880 0.000000 8.889741 2.720232 3.238936 2.187261 2.830818 4.278598 1.105645 3.260685 2.175133 2.748220 5.381784 6.566729 2.770083 7.794123 7.782818 8.482836 4.045621 3.071531 2.726446 2.442789 3.889354 4.906443 4.044220 1.763031 0.000000 9.312268 3.401082 4.594108 3.991795 2.162609 5.810829 4.118569 1.107533 3.492837 2.166535 5.919423 7.353361 5.272970 7.909348 7.436696 8.153453 4.545068 3.890499 5.073295 2.685417 2.312526 6.702818 6.119041 5.187915 4.221655 0.000000 8.141190 2.612816 4.080404 2.773195 2.181911 4.958379 3.242995 1.107914 2.746088 2.181974 4.980726 6.258920 4.970071 6.815956 6.196324 7.339534 4.359516 2.314896 3.812230 3.073791 2.688008 5.990190 5.034494 4.191912 3.767239 1.763299 0.000000 9.200224 3.726910 5.055236 2.725298 3.754088 5.758728 2.173109 2.873762 1.107780 2.172577 6.229886 7.268979 5.394849 8.094290 7.492896 8.972828 5.787621 2.324663 3.540592 4.121925 4.731971 6.732800 5.347310 2.571752 3.088185 3.768055 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13230 0.85950 0.94038 0.91338 1.12505 1.29009 1.04717 0.40283 0.49394 0.25014 1.15942 0.83084 0.83072 0.75739 1.08065 0.99541 0.92617 0.26233 0.15512 0.08098 1.17441 0.81406 0.73102 0.56192 0.86657 0.79082 0.91367 0.03023 -0.00757 0.12567 1.17433 0.81419 0.73107 0.62998 0.89184 0.91738 0.81830 0.12040 0.20238 0.13168 1.17436 0.81416 0.73322 0.61959 0.86489 0.89626 0.85974 0.13343 0.11131 0.15030 1.17430 0.81409 0.72206 0.64871 0.86799 0.90410 0.88808 0.07262 0.20814 0.15934 1.17428 0.81419 0.72528 0.61418 0.86719 0.89265 0.90913 0.06308 0.13792 0.17411 1.17427 0.81420 0.72330 0.62629 0.88707 0.87456 0.90649 0.10455 0.13247 0.16692 1.17430 0.81422 0.72531 0.60838 0.90318 0.88249 0.87252 0.18158 0.15601 0.11381 1.17430 0.81424 0.72650 0.60014 0.87751 0.91691 0.86375 0.15044 0.21346 0.07862 1.17425 0.81419 0.72194 0.62131 0.86564 0.91798 0.88790 0.03202 0.18979 0.15165 1.17430 0.81411 0.72482 0.63226 0.87596 0.90504 0.88236 0.07979 0.20084 0.17472 1.17421 0.81425 0.72546 0.68696 0.91206 0.90113 0.91413 0.20831 0.20702 0.22218 1.17450 0.81396 0.74867 0.44664 0.76465 0.89108 0.84306 -0.01123 -0.01083 0.01081 1.17422 0.81427 0.72723 0.68920 0.93239 0.87603 0.92243 0.25104 0.14788 0.24147 1.17421 0.81424 0.72821 0.68427 0.92522 0.92468 0.88037 0.22079 0.23723 0.15533 0.51309 0.29064 0.51473 0.27945 0.51592 0.27879 0.51723 0.31061 0.51538 0.27528 0.51503 0.28149 0.51622 0.28996 0.51517 0.28634 0.51547 0.26342 0.51499 0.28252 0.51204 0.27418 0.51492 0.28330 0.51608 0.28124 0.51516 0.28323 0.51610 0.28186 0.51173 0.24462 0.51609 0.28117 0.51249 0.26912 0.51635 0.29384 0.51681 0.26786 0.51681 0.25920 0.51435 0.26366 0.51598 0.27397 0.51379 0.25967 0.51155 0.25262 0.51218 0.25590 0.51149 0.25815 0.51562 0.27663 0.50069 0.17650 -2.5252 -0.5417 -0.7408 2.6868 -116.9622 -101.4830 -98.3263 -4.3958 -3.0206 1.7674 -11.3717 4.1075 7.2642 -4.3958 -3.0206 1.7674 -118.4373 0.3583 -4.1281 3.7521 -29.5195 -10.4779 13.8914 -2.6621 2.2929 6.5040 -7128.5119 -1113.6346 -711.9896 -400.4932 -237.0080 -226.9303 26.2531 -200.2604 22.3984 -1239.9233 -1098.8082 -314.1621 35.6068 -60.2199 -89.8966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791477 0.000000 6.414719 1.492244 0.000000 7.180379 1.482305 2.532587 0.000000 7.865603 1.481682 2.477751 2.540809 0.000000 5.029936 2.523958 1.552857 3.167786 3.781409 0.000000 8.717880 2.608800 3.556431 1.559395 3.050786 4.475970 0.000000 8.640903 2.557827 3.885532 2.965720 1.547105 5.028145 3.126327 0.000000 9.587411 3.410667 4.660167 2.591737 3.292148 5.670814 1.547016 2.615349 0.000000 9.805378 3.381147 4.665669 3.225402 2.602072 5.886340 2.603859 1.549701 1.545867 0.000000 3.893445 3.070184 2.584799 3.860883 4.124255 1.543496 5.354527 5.185238 6.286773 6.325707 0.000000 2.467039 4.457570 3.959886 4.949286 5.614430 2.568598 6.467922 6.567274 7.452883 7.661044 1.545330 0.000000 7.584313 2.562504 1.556626 3.093973 3.292286 2.561629 3.526548 4.650368 4.829403 5.004895 3.945520 5.128159 0.000000 1.495602 5.510654 5.212559 6.066805 6.476676 3.988435 7.623494 7.258734 8.417224 8.494942 2.629257 1.553531 6.520566 0.000000 2.473442 5.447600 5.569868 5.871434 6.289822 4.591237 7.408076 6.754838 7.954830 8.002020 3.172262 2.571410 7.005150 1.545000 0.000000 2.380447 6.082529 5.631064 6.927889 6.813931 4.584336 8.457410 7.699345 9.210933 9.062455 3.192284 2.570456 6.944412 1.538151 2.547906 0.000000 6.567220 2.079298 1.110847 3.423923 2.472407 2.152089 4.377938 3.988159 5.281760 4.970600 2.734484 4.205100 2.164802 5.272640 5.680181 5.385791 0.000000 6.995994 2.127468 3.359638 1.111716 2.996712 3.739166 2.165576 2.965950 2.647789 3.310152 4.053090 4.992895 4.155184 5.903650 5.441362 6.871307 4.147189 0.000000 6.705904 2.091481 2.536214 1.105455 3.423776 2.715871 2.185171 4.048606 3.483660 4.289413 3.624129 4.480473 2.921971 5.749544 5.740925 6.725421 3.599506 1.766733 0.000000 8.713520 2.173180 2.742507 3.064934 1.122314 4.248954 3.125096 2.162262 3.423972 2.676770 4.864072 6.372652 3.026384 7.348675 7.297785 7.616980 2.672037 3.752021 3.863598 0.000000 7.553052 2.093073 2.698722 3.415561 1.109432 3.853858 4.133920 2.174773 4.347736 3.498632 3.889390 5.409766 3.744044 6.101308 5.952879 6.211726 2.252963 3.762632 4.181060 1.782500 0.000000 5.162949 3.462574 2.174891 4.127846 4.595553 1.109550 5.289338 5.958805 6.574392 6.778521 2.185212 2.847939 2.684604 4.292575 5.197297 4.698350 2.523076 4.795076 3.577977 4.883053 4.586537 0.000000 5.087893 2.792241 2.192286 2.874612 4.231829 1.110026 4.157117 5.287768 5.447775 5.948969 2.180800 2.754216 2.867155 4.240431 4.731638 5.139080 3.079397 3.379231 2.097864 4.715320 4.532936 1.772746 0.000000 8.978609 3.476139 4.246238 2.175366 4.126058 4.918569 1.109339 4.175814 2.168139 3.530946 5.883253 6.809886 4.039780 8.022088 7.829745 8.991431 5.190956 2.621413 2.337901 4.191256 5.187927 5.670022 4.368051 0.000000 9.157669 2.763903 3.374210 2.202098 3.005216 4.518763 1.107650 3.395585 2.195196 2.839532 5.581247 6.792137 2.948323 8.032943 7.982201 8.732584 4.099747 3.076974 2.685958 2.690649 4.066492 5.165884 4.352718 1.777021 0.000000 9.189962 3.430661 4.607454 4.045319 2.153494 5.783234 4.181469 1.108052 3.530558 2.164698 5.791500 7.205335 5.399819 7.753923 7.207077 8.018162 4.466206 4.020575 5.109482 2.591102 2.320594 6.661054 6.179575 5.239809 4.330855 0.000000 8.048978 2.693257 4.133752 2.889077 2.186524 4.985086 3.364027 1.108042 2.838488 2.202761 4.911488 6.150443 5.118679 6.706518 6.019985 7.266977 4.338355 2.490322 3.925587 3.078489 2.648026 6.014806 5.138759 4.280783 3.926938 1.773692 0.000000 9.305594 3.749582 5.110680 2.767291 3.802070 5.896528 2.167858 2.925176 1.110645 2.179184 6.320143 7.349400 5.502592 8.191507 7.563429 9.092384 5.774405 2.366524 3.603581 4.201116 4.764661 6.886774 5.572693 2.518164 3.095482 3.830954 2.717523 0.000000 10.613678 4.410047 5.544454 3.534494 4.234862 6.590446 2.183909 3.545822 1.108795 2.171078 7.316999 8.464399 5.471683 9.477005 9.030744 10.290629 6.179749 3.653218 4.288757 4.155485 5.300757 7.430305 6.311635 2.430934 2.573801 4.324883 3.861600 1.776785 0.000000 10.397052 3.705995 4.744634 3.732714 2.759724 6.130242 2.915633 2.168641 2.179572 1.110280 6.730636 8.142269 4.810966 9.065459 8.717890 9.530723 4.952205 4.091365 4.718300 2.367134 3.624214 6.897479 6.280499 3.846701 2.716167 2.533251 3.098926 3.089727 2.463712 0.000000 10.540579 4.379586 5.717762 4.175646 3.528343 6.892889 3.535729 2.180774 2.169152 1.108853 7.206185 8.507649 6.112186 9.225121 8.586311 9.789079 5.970420 4.049731 5.243324 3.651774 4.276103 7.820158 6.941153 4.327121 3.857519 2.400851 2.595857 2.461538 2.487245 1.775866 0.000000 4.269318 2.643443 2.744039 3.358132 3.613058 2.157093 4.890363 4.418354 5.614281 5.612407 1.106376 2.199522 4.237372 2.913693 2.874448 3.608817 2.955632 3.307358 3.355990 4.530469 3.427963 3.079933 2.556651 5.478519 5.278817 5.028357 3.986284 5.527842 6.688518 6.153501 6.403850 0.000000 4.208830 3.478063 2.845717 4.563485 4.211389 2.171836 5.979034 5.370933 6.830542 6.637410 1.109066 2.184622 4.200615 2.868359 3.524945 2.851629 2.540228 4.821383 4.477019 4.880638 3.704696 2.494663 3.088859 6.632293 6.073909 5.794489 5.215059 6.953952 7.867666 6.942978 7.501672 1.778247 0.000000 2.626179 5.069198 4.269188 5.604701 6.235282 2.790906 7.052085 7.340688 8.166954 8.393163 2.186618 1.108901 5.211378 2.161870 3.503128 2.777445 4.459931 5.810172 5.021390 6.860393 6.012351 2.618591 3.033640 7.351076 7.246968 7.976411 7.036301 8.160715 9.137266 8.770098 9.302776 3.111600 2.554051 0.000000 2.688820 4.540157 4.213374 4.687035 5.843770 2.796456 6.171738 6.666591 7.187679 7.607609 2.172063 1.113256 5.264660 2.175170 2.794761 3.510213 4.711584 4.634462 4.075566 6.617833 5.834583 3.205155 2.520922 6.351654 6.613410 7.424718 6.167217 6.988674 8.154548 8.161956 8.437956 2.530453 3.093693 1.779704 0.000000 8.544698 2.800380 2.211777 3.354849 3.041609 3.530543 3.383770 4.317068 4.493431 4.490094 4.777246 6.079720 1.105781 7.398802 7.771617 7.746428 2.535995 4.431196 3.481241 2.421714 3.582202 3.722146 3.869659 4.027424 2.550476 4.971487 4.995767 5.333693 5.021502 4.083660 5.578052 4.921987 4.921559 6.225703 6.245955 0.000000 7.708395 2.907779 2.211759 2.885420 3.866954 2.826792 3.160520 5.019433 4.635065 5.148407 4.312279 5.299265 1.106183 6.770380 7.217144 7.402350 3.098824 3.951842 2.436149 3.673728 4.506201 3.000816 2.688089 3.382861 2.677962 5.907557 5.382562 5.249626 5.180693 5.038253 6.245296 4.559151 4.802645 5.391193 5.206789 1.790584 0.000000 7.623072 3.504439 2.205632 4.139107 4.181409 2.812182 4.616574 5.625986 5.929607 6.051968 4.192902 5.239249 1.106202 6.647283 7.351411 6.925337 2.486550 5.168091 3.838176 3.865906 4.430495 2.477024 3.253539 5.059095 3.991956 6.288263 6.103912 6.607275 6.542537 5.787342 7.154642 4.727940 4.294138 5.093030 5.490042 1.787423 1.785897 0.000000 2.784162 5.408105 5.663171 5.546349 6.381788 4.653936 7.043846 6.731124 7.592097 7.830655 3.455624 2.788203 7.021029 2.200343 1.107730 3.514759 5.976593 5.004762 5.338870 7.401597 6.232210 5.350094 4.535148 7.335519 7.724980 7.306881 5.916302 7.100244 8.627724 8.617084 8.396038 3.042879 4.091288 3.773849 2.553750 7.808979 7.068303 7.459100 0.000000 3.446341 4.787637 5.066864 5.352667 5.443733 4.363442 6.855827 5.839180 7.274808 7.162606 2.918499 2.894082 6.580998 2.204672 1.104709 2.826017 5.075803 4.910775 5.416885 6.483378 5.037236 5.090794 4.645570 7.403144 7.408498 6.205380 5.116354 6.920041 8.372061 7.872685 7.708220 2.352084 3.135936 3.898839 3.251207 7.230349 6.895054 7.008644 1.786652 0.000000 2.668910 6.477671 6.624143 6.917505 7.222705 5.661692 8.438606 7.600739 8.898578 8.886892 4.205016 3.520411 8.077561 2.181616 1.104283 2.787011 6.658684 6.424357 6.822984 8.250709 6.810844 6.213528 5.825614 8.866908 9.035645 7.961348 6.821270 8.451790 9.976978 9.632459 9.397075 3.921927 4.411539 4.320061 3.766324 8.827088 8.315793 8.397432 1.793205 1.791641 0.000000 2.636103 6.449716 5.750594 7.328270 7.231882 4.625929 8.824249 8.275728 9.710786 9.594965 3.471097 2.770760 6.901544 2.181359 3.506427 1.104093 5.475800 7.415831 7.021877 7.920014 6.638829 4.474528 5.223597 9.327155 8.993711 8.622677 7.949350 9.683442 10.762284 9.969799 10.396713 4.158840 3.048503 2.520369 3.760226 7.751180 7.373275 6.709549 4.357025 3.836626 3.795954 0.000000 2.567984 7.034525 6.682359 7.849974 7.700698 5.658038 9.389683 8.473984 10.058374 9.874982 4.224801 3.516752 8.028329 2.174409 2.795534 1.103799 6.415140 7.692966 7.681754 8.549078 7.055025 5.797319 6.164294 9.923069 9.718692 8.726337 7.968707 9.867095 11.151159 10.394009 10.532533 4.501894 3.896472 3.741633 4.324635 8.810666 8.480740 8.025281 3.805075 3.182883 2.579599 1.787317 0.000000 3.373663 5.532941 5.149124 6.541318 6.070063 4.368985 8.026239 6.950840 8.683716 8.376595 2.950237 2.899835 6.528581 2.194927 2.809343 1.103734 4.743489 6.515552 6.496430 6.862797 5.357533 4.575468 5.086914 8.674424 8.250911 7.166044 6.587008 8.624828 9.771751 8.802987 9.078150 3.240411 2.329502 3.246268 3.910968 7.216321 7.110445 6.559217 3.831586 2.637564 3.146281 1.796105 1.792579 0.000000 0.992315 6.781652 6.494667 6.963749 7.958340 5.072266 8.466463 8.658642 9.351994 9.716451 4.091916 2.617534 7.602693 2.034641 2.659383 3.257462 6.807524 6.719871 6.410863 8.817742 7.777976 5.281683 4.912889 8.616535 8.979810 9.297516 8.014443 9.005436 10.341646 10.356326 10.442235 4.375439 4.636138 2.874914 2.406253 8.587415 7.586823 7.714365 2.552014 3.692640 2.955996 3.539092 3.496309 4.157865 0.000000 0.9124607 0.1964227 0.1846687 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 10703 LenP2D= 33982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.432465827201 -679.563236490460 -0.130770663259 -679.889183052548 -0.325946562088 -679.892496106295 -0.003313053747 -679.897597306287 -0.005101199992 -679.897703555552 -0.000106249265 -679.897714903646 -0.000011348093 -679.898057741133 -0.000342837487 -679.898059343315 -0.000001602182 -679.898059340721 0.000000002594 -679.898059442345 -0.000000101624 -679.898059445305 -0.000000002960 -679.898059445644 -0.000000000339 -679.898059445677 -0.000000000033 -679.898059445681 -0.000000000004 -679.898059446 15 6.766710490424e+02 -3.980582354879e+03 1.424001420842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.93477181e-01 -2.13105003e-01 -2.91461618e-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 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027475613 0.011344837 0.004797939 -0.006384481 0.009853115 0.003251328 0.005783704 -0.001298820 0.000045224 0.011686580 -0.004119310 0.001417215 0.017598185 -0.002849682 0.004210687 -0.001612733 0.000296906 0.008015997 -0.003075604 0.000802068 -0.006172784 -0.001152293 -0.001631167 0.006138138 -0.008729246 -0.001337793 -0.004880802 -0.006657388 -0.007651185 0.001044194 -0.001899684 -0.003872072 -0.003532814 -0.000384826 0.002093159 0.007813194 -0.004270352 0.001224024 0.001407212 -0.001523674 0.001259074 -0.004969309 -0.003624224 -0.003186852 0.007683512 -0.000702307 0.001440904 0.004475686 -0.000893211 -0.003297863 -0.007313542 -0.003270063 0.002204083 -0.005389116 -0.003385172 -0.002321120 0.006100630 -0.003149376 0.000246158 0.000191506 -0.001696285 0.001208088 -0.003082352 0.000566002 0.001821889 0.000898126 0.001198843 0.000977402 0.000266675 0.000603502 -0.001028847 -0.001546507 -0.000100744 0.000329081 0.000182874 -0.001044431 0.001230621 0.000181377 0.000576004 0.000989486 0.000510004 0.001902769 -0.000341218 -0.000168293 -0.001469742 -0.000019891 0.000221868 0.000527184 0.001684690 0.000737047 -0.000477562 -0.001048279 -0.000735829 -0.001274937 0.003129133 -0.001060894 -0.000211184 0.002325759 -0.000077996 0.001177765 0.000031949 0.002004582 -0.000709910 -0.003868042 -0.002615434 -0.006607020 0.001105349 0.002968201 0.000426400 -0.001745839 -0.007121794 0.003533133 0.006393146 0.001421119 -0.002503348 -0.001134270 -0.008937633 -0.004711331 -0.001666766 0.003604375 0.005286896 -0.000781568 0.002199233 -0.000222110 0.004683505 -0.002404154 0.002672311 -0.004277022 0.000227507 -0.005158953 -0.000995277 0.004493897 -0.004112700 -0.008201542 -0.016500094 0.027475613 0.004895230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.906890838340 -679.906912016517 -0.000021178176 -679.906911545831 0.000000470685 -679.906912258220 -0.000000712389 -679.906912262400 -0.000000004180 -679.906912264209 -0.000000001809 -679.906912264238 -0.000000000029 -679.906912264258 -0.000000000021 -679.906912264 8 6.761875929007e+02 -3.954776186078e+03 1.411364429020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.741344 -13.970948 -9.948580 -9.920362 -9.910495 -9.909468 -9.888195 -9.887116 -9.886619 -9.884851 -9.884599 -9.883909 -9.880064 -9.877827 -9.877821 -9.871953 -0.907947 -0.824022 -0.727931 -0.716178 -0.691038 -0.685482 -0.657363 -0.613938 -0.605982 -0.600819 -0.590838 -0.541116 -0.517881 -0.498281 -0.489380 -0.480051 -0.442127 -0.429817 -0.416871 -0.407082 -0.395990 -0.388976 -0.377862 -0.375966 -0.369436 -0.365595 -0.355373 -0.351221 -0.338714 -0.337283 -0.327178 -0.325562 -0.323014 -0.315067 -0.311470 -0.302402 -0.297209 -0.293133 -0.283569 -0.281404 -0.275844 -0.272605 -0.269839 -0.266085 -0.264083 -0.253809 -0.203709 -0.142568 0.054342 0.074867 0.080572 0.090730 0.092898 0.098009 0.104246 0.105959 0.114780 0.119306 0.121398 0.122583 0.129665 0.131044 0.134395 0.139988 0.142600 0.147114 0.151648 0.160882 0.161734 0.165928 0.167655 0.169508 0.175451 0.182605 0.185404 0.187981 0.195955 0.199574 0.206349 0.206767 0.212908 0.219381 0.221200 0.223208 0.226682 0.231214 0.239154 0.248678 0.256366 0.259039 0.266409 0.270622 0.280096 0.283540 0.294322 0.300783 0.306586 0.310012 0.317501 0.325910 0.327553 0.335864 0.337060 0.349440 0.362688 0.369237 0.374879 0.382631 0.387103 0.392488 0.398982 0.399949 0.403022 0.419064 0.423869 0.434418 0.447702 0.456411 0.464439 0.473847 0.479737 0.488010 0.492438 0.504235 0.516023 0.528444 0.539538 0.555130 0.566971 0.580122 0.600512 0.612113 0.622238 0.667490 0.717445 0.736940 0.771670 0.817791 0.822253 0.846881 0.852026 0.868596 0.878594 0.894809 0.922402 0.939006 0.952797 0.963162 0.974173 0.986031 0.993003 1.004098 1.020719 1.027430 1.030517 1.038351 1.055967 1.068633 1.087610 1.098753 1.100044 1.109259 1.116981 1.127396 1.135178 1.142004 1.152716 1.158637 1.173509 1.181838 1.192291 1.205238 1.207006 1.248161 1.267201 1.268741 1.303479 1.325389 1.353630 1.384424 1.387705 1.451825 1.502561 1.534979 1.582796 1.730471 22.462685 22.486903 22.550357 22.579900 22.594118 22.628588 22.643497 22.651852 22.657017 22.665021 22.682346 22.689229 22.705136 22.714128 31.566474 41.541103 29.118404 22.049093 15.962321 15.959959 15.958929 15.958924 15.957944 15.958639 15.958380 15.957720 15.957003 15.957024 15.957477 15.956318 15.956086 15.955701 2.484747 1.678029 1.358366 1.442707 1.472251 1.420815 1.423668 1.341795 1.395680 1.441169 1.432650 1.463384 1.358745 1.243097 1.508007 1.303263 0.969151 1.259740 1.126633 0.933617 1.028369 1.056281 1.093349 1.080203 1.134618 1.067616 1.114105 1.104734 1.132197 1.085305 1.235439 1.177701 1.146246 1.223784 1.110506 1.222477 1.342757 1.318105 1.440054 1.282496 1.116884 1.169870 1.235083 1.341274 1.308651 1.885015 2.252384 1.750859 1.352828 1.141222 1.105465 1.026730 1.042914 1.221822 1.111311 1.451223 0.986928 1.426287 1.171747 1.138093 1.135407 1.193742 1.091368 1.110987 1.167962 1.225228 0.978718 1.402302 1.093990 1.291191 1.191580 1.191646 1.320425 1.219326 1.182336 1.138844 1.381325 1.203393 1.340948 1.418491 1.327668 1.283810 1.267385 1.327313 1.315446 1.351465 1.306000 1.416849 1.404546 1.501916 1.350049 1.194099 1.395495 1.230911 1.271488 1.735962 1.391635 1.687722 1.489801 1.306509 1.633080 1.574430 1.165971 1.897675 1.935240 1.998652 1.792783 1.723395 1.875949 1.881853 2.119294 2.075434 2.163277 2.206623 2.609301 1.931213 2.020738 2.058833 2.098046 2.093224 2.211036 2.373006 2.059974 2.365817 1.885938 1.979820 2.133441 2.032260 1.884130 1.927516 1.885972 1.941955 1.690374 2.193629 1.874221 2.245752 2.188475 2.456238 2.663942 2.695769 2.911842 3.072486 2.927082 2.940312 3.005900 2.970862 3.046313 2.914613 2.846749 3.004658 2.917307 2.826632 2.778677 2.902763 2.914320 2.707139 2.918900 2.689511 2.661032 2.722779 2.634301 2.700362 2.667102 2.670489 2.662488 2.590546 2.670106 2.708710 2.699164 2.745112 2.690658 2.780012 2.693906 2.648529 2.750154 2.697710 2.876488 2.793926 2.743339 2.884735 2.858230 2.904603 3.152719 3.105168 3.808094 4.917565 57.416750 57.419948 57.413210 57.408759 57.405857 57.406423 57.398081 57.391283 57.382870 57.376544 57.385548 57.386582 57.384374 57.378100 80.071817 105.848115 6.761875929007D+02 PT2770.300S 2017-11-23T00:36:03.000+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 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.454780 -0.079029 -0.000797 -0.431556 -0.357264 -0.459431 -0.372015 -0.410122 -0.431810 -0.415876 -0.376676 -0.464219 -0.765713 0.328681 -0.776172 -0.744553 0.196271 0.205815 0.205282 0.172160 0.209343 0.203476 0.193822 0.198497 0.221111 0.202487 0.213781 0.201789 0.202678 0.201609 0.202044 0.243644 0.202738 0.218391 0.189812 0.215332 0.223985 0.221999 0.210055 0.226543 0.235829 0.231927 0.230355 0.207749 0.322812 0.00000 -9.90947 -9.88819 -9.88712 -9.88662 -9.88485 -9.88460 -9.88391 -9.88006 -9.87783 -9.87782 -9.87195 -0.90795 -0.82402 -0.72793 -0.71618 -0.69104 -0.68548 -0.65736 -0.61394 -0.60598 -0.60082 -0.59084 -0.54112 -0.51788 -0.49828 -0.48938 -0.48005 -0.44213 -0.42982 -0.41687 -0.40708 -0.39599 -0.38898 -0.37786 -0.37597 -0.36944 -0.36560 -0.35537 -0.35122 -0.33871 -0.33728 -0.32718 -0.32556 -0.32301 -0.31507 -0.31147 -0.30240 -0.29721 -0.29313 -0.28357 -0.28140 -0.27584 -0.27260 -0.26984 -0.26608 -0.26408 -0.25381 -0.20371 -0.14257 0.05434 0.07487 0.08057 0.09073 0.09290 0.09801 0.10425 0.10596 0.11478 0.11931 0.12140 0.12258 0.12967 0.13104 0.13439 0.13999 0.14260 0.14711 0.15165 0.16088 0.16173 0.16593 0.16766 0.16951 0.17545 0.18260 0.18540 0.18798 0.19595 0.19957 0.20635 0.20677 0.21291 0.21938 0.22120 0.22321 0.22668 0.23121 0.23915 0.24868 0.25637 0.25904 0.26641 0.27062 0.28010 0.28354 0.29432 0.30078 0.30659 0.31001 0.31750 0.32591 0.32755 0.33586 0.33706 0.34944 0.36269 0.36924 0.37488 0.38263 0.38710 0.39249 0.39898 0.39995 0.40302 0.41906 0.42387 0.43442 0.44770 0.45641 0.46444 0.47385 0.47974 0.48801 0.49244 0.50423 0.51602 0.52844 0.53954 0.55513 0.56697 0.58012 0.60051 0.61211 0.62224 0.66749 0.71745 0.73694 0.77167 0.81779 0.82225 0.84688 0.85203 0.86860 0.87859 0.89481 0.92240 0.93901 0.95280 0.96316 0.97417 0.98603 0.99300 1.00410 1.02072 1.02743 1.03052 1.03835 1.05597 1.06863 1.08761 1.09875 1.10004 1.10926 1.11698 1.12740 1.13518 1.14200 1.15272 1.15864 1.17351 1.18184 1.19229 1.20524 1.20701 1.24816 1.26720 1.26874 1.30348 1.32539 1.35363 1.38442 1.38771 1.45182 1.50256 1.53498 1.58280 1.73047 22.46268 22.48690 22.55036 22.57990 22.59412 22.62859 22.64350 22.65185 22.65702 22.66502 22.68235 22.68923 22.70514 22.71413 31.56647 41.54110 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 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85941 0.94633 0.93113 1.09977 1.31263 1.01173 0.40664 0.51620 0.24238 1.15928 0.83105 0.81818 0.73113 1.12355 1.00494 0.91152 0.30292 0.15699 0.05246 1.17441 0.81407 0.73160 0.56401 0.86068 0.78832 0.92175 0.03555 -0.00736 0.12136 1.17434 0.81423 0.73127 0.63227 0.88378 0.92611 0.81598 0.11634 0.18539 0.12762 1.17436 0.81421 0.73285 0.61962 0.88581 0.89026 0.84338 0.15103 0.11821 0.12986 1.17432 0.81411 0.72254 0.64469 0.86198 0.89965 0.89002 0.05958 0.18650 0.17025 1.17432 0.81420 0.72506 0.62297 0.86042 0.88729 0.90492 0.06990 0.14572 0.16013 1.17429 0.81421 0.72315 0.63111 0.88047 0.87097 0.90579 0.10810 0.13358 0.15536 1.17432 0.81424 0.72501 0.61603 0.90451 0.87816 0.86502 0.17744 0.15084 0.10962 1.17433 0.81425 0.72598 0.61062 0.87104 0.91586 0.85991 0.14829 0.19408 0.08730 1.17427 0.81420 0.72214 0.62599 0.86007 0.91690 0.88573 0.04092 0.18646 0.15667 1.17433 0.81414 0.72437 0.64002 0.86995 0.90403 0.87802 0.08542 0.17719 0.17148 1.17426 0.81427 0.72457 0.69582 0.90430 0.89160 0.90751 0.20955 0.19520 0.22076 1.17456 0.81396 0.74564 0.47196 0.75364 0.88611 0.83219 0.00045 -0.00072 0.02265 1.17426 0.81429 0.72639 0.69167 0.92583 0.86930 0.91461 0.23907 0.14711 0.23435 1.17424 0.81427 0.72709 0.69099 0.92061 0.91961 0.87495 0.21677 0.23309 0.15360 0.51859 0.29108 0.51631 0.28452 0.51886 0.28149 0.51376 0.32001 0.51764 0.27636 0.51339 0.28838 0.51462 0.29530 0.51382 0.29563 0.51407 0.27470 0.51428 0.29056 0.51194 0.28070 0.51366 0.29273 0.51505 0.28435 0.51367 0.29220 0.51525 0.28594 0.51159 0.24984 0.51499 0.28760 0.51192 0.27167 0.51324 0.30955 0.51161 0.27354 0.51190 0.27502 0.50996 0.27534 0.51073 0.28855 0.51035 0.26852 0.50874 0.25972 0.50988 0.26316 0.50900 0.26209 0.51101 0.28448 0.49196 0.18814 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458628 -0.092023 -0.004389 -0.407324 -0.359582 -0.423636 -0.364938 -0.397029 -0.415194 -0.401649 -0.383360 -0.438948 -0.737841 0.299577 -0.736875 -0.725213 0.190324 0.199163 0.199643 0.166230 0.205997 0.198233 0.190083 0.190551 0.211232 0.195167 0.207359 0.193609 0.200598 0.194133 0.198808 0.238577 0.197408 0.216413 0.177208 0.214846 0.213082 0.214694 0.200724 0.221135 0.231546 0.226965 0.228909 0.204517 0.319896 0.00000 -1.07668447e+00 -1.47643860e-01 -2.12942593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7367 -0.3753 -0.5412 2.8148 -119.9449 -101.6311 -98.0721 -2.5761 -2.6697 1.5076 -13.3956 4.9183 8.4773 -2.5761 -2.6697 1.5076 -141.1286 1.4241 -3.2313 3.1525 -21.6503 -7.7814 13.7021 -3.3234 3.0143 4.8718 -7335.6916 -1187.8065 -741.3613 -335.2775 -263.3056 -214.4212 48.4866 -246.9934 41.2793 -1263.0810 -1114.0126 -330.3959 35.8758 -76.2951 -87.7107 0 -679.9069123 3.993E-9 2.131E-5 -9.9592746,3.6566066,6.302668,-1.915293,-1.984877,1.1208695 C01 [X(C14H29N1O1)] -1.0766845 -0.1476439 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0.000001383 -0.000009043 -0.000005271 0.000002325 0.000011079 -0.000006453 0.000004867 0.000014979 0.000012814 0.000007641 0.000000990 -0.000004487 0.000014552 -0.000001037 -0.000015495 0.000010619 0.000014247 0.000013232 0.000001353 -0.000008369 0.000008290 -0.000007017 0.000001819 0.000013082 -0.000005238 0.000003133 -0.000011290 0.000011615 0.000003555 0.000007664 0.000004553 0.000002700 0.000031719 0.000001869 0.000000985 0.000024732 0.000008970 0.000009944 -0.000009315 0.000011228 0.000009643 -0.000018289 0.000001162 0.000006820 -0.000016959 -0.000005417 -0.000012696 0.000005158 -0.000003384 -0.000012114 -0.000011799 -0.000007747 -0.000024851 -0.000023766 -0.000032052 0.000003390 -0.000044095 198.15589999999992 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216094 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26811.inp" -scrdir="/scratch/" chk=000216094-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 000216094 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000377 0.000097 0.086312 0.025849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.152576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.3172751817 218 500 218 64 64 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791477 0.000000 6.414718 1.492244 0.000000 7.180379 1.482304 2.532587 0.000000 7.865603 1.481682 2.477750 2.540809 0.000000 5.029937 2.523958 1.552857 3.167786 3.781409 0.000000 8.717880 2.608799 3.556430 1.559394 3.050785 4.475970 0.000000 8.640903 2.557827 3.885533 2.965721 1.547106 5.028146 3.126327 0.000000 9.587411 3.410667 4.660167 2.591737 3.292148 5.670814 1.547016 2.615349 0.000000 9.805377 3.381147 4.665669 3.225402 2.602072 5.886340 2.603859 1.549701 1.545866 0.000000 3.893445 3.070184 2.584798 3.860883 4.124254 1.543497 5.354526 5.185238 6.286773 6.325706 0.000000 2.467039 4.457570 3.959886 4.949286 5.614430 2.568598 6.467922 6.567275 7.452883 7.661044 1.545330 0.000000 7.584312 2.562504 1.556626 3.093973 3.292285 2.561629 3.526548 4.650368 4.829403 5.004895 3.945520 5.128159 0.000000 1.495601 5.510655 5.212559 6.066806 6.476677 3.988435 7.623494 7.258735 8.417224 8.494942 2.629257 1.553531 6.520566 0.000000 2.473442 5.447600 5.569867 5.871434 6.289822 4.591238 7.408075 6.754838 7.954830 8.002019 3.172261 2.571410 7.005149 1.545000 0.000000 2.380447 6.082530 5.631065 6.927890 6.813932 4.584337 8.457411 7.699346 9.210934 9.062455 3.192285 2.570457 6.944412 1.538152 2.547907 0.000000 6.567219 2.079298 1.110847 3.423923 2.472407 2.152089 4.377938 3.988159 5.281760 4.970600 2.734484 4.205099 2.164802 5.272639 5.680180 5.385791 0.000000 6.995993 2.127468 3.359638 1.111716 2.996712 3.739166 2.165575 2.965951 2.647789 3.310151 4.053090 4.992895 4.155183 5.903650 5.441362 6.871308 4.147189 0.000000 6.705904 2.091481 2.536214 1.105455 3.423775 2.715870 2.185170 4.048606 3.483660 4.289412 3.624129 4.480473 2.921971 5.749544 5.740925 6.725421 3.599506 1.766732 0.000000 8.713520 2.173180 2.742507 3.064934 1.122314 4.248954 3.125096 2.162263 3.423971 2.676770 4.864072 6.372652 3.026384 7.348675 7.297785 7.616981 2.672038 3.752021 3.863597 0.000000 7.553051 2.093072 2.698722 3.415561 1.109432 3.853858 4.133920 2.174773 4.347736 3.498632 3.889390 5.409766 3.744044 6.101308 5.952879 6.211726 2.252963 3.762632 4.181060 1.782500 0.000000 5.162948 3.462574 2.174891 4.127846 4.595552 1.109550 5.289338 5.958805 6.574392 6.778521 2.185212 2.847939 2.684603 4.292574 5.197296 4.698350 2.523075 4.795076 3.577977 4.883053 4.586536 0.000000 5.087893 2.792241 2.192286 2.874612 4.231829 1.110026 4.157117 5.287768 5.447775 5.948969 2.180800 2.754216 2.867155 4.240431 4.731637 5.139080 3.079397 3.379230 2.097864 4.715320 4.532936 1.772746 0.000000 8.978609 3.476139 4.246238 2.175366 4.126057 4.918569 1.109339 4.175814 2.168139 3.530945 5.883253 6.809886 4.039780 8.022088 7.829744 8.991432 5.190957 2.621413 2.337901 4.191256 5.187927 5.670022 4.368051 0.000000 9.157669 2.763903 3.374210 2.202098 3.005216 4.518763 1.107650 3.395585 2.195196 2.839532 5.581246 6.792137 2.948323 8.032943 7.982201 8.732584 4.099748 3.076973 2.685957 2.690649 4.066492 5.165884 4.352718 1.777021 0.000000 9.189961 3.430660 4.607454 4.045319 2.153494 5.783234 4.181470 1.108051 3.530558 2.164698 5.791499 7.205334 5.399819 7.753923 7.207076 8.018162 4.466206 4.020575 5.109482 2.591103 2.320594 6.661053 6.179575 5.239809 4.330856 0.000000 8.048978 2.693257 4.133752 2.889076 2.186525 4.985086 3.364027 1.108042 2.838487 2.202761 4.911487 6.150443 5.118679 6.706518 6.019984 7.266978 4.338356 2.490322 3.925587 3.078490 2.648027 6.014806 5.138759 4.280783 3.926938 1.773692 0.000000 9.305593 3.749582 5.110680 2.767290 3.802070 5.896528 2.167858 2.925176 1.110645 2.179183 6.320143 7.349400 5.502592 8.191507 7.563428 9.092384 5.774405 2.366524 3.603581 4.201117 4.764661 6.886773 5.572693 2.518164 3.095482 3.830954 2.717523 0.000000 10.613677 4.410046 5.544453 3.534493 4.234862 6.590446 2.183909 3.545822 1.108795 2.171078 7.316999 8.464398 5.471682 9.477005 9.030744 10.290629 6.179749 3.653217 4.288756 4.155485 5.300756 7.430304 6.311635 2.430933 2.573801 4.324884 3.861600 1.776786 0.000000 10.397052 3.705995 4.744634 3.732714 2.759724 6.130242 2.915634 2.168641 2.179572 1.110280 6.730636 8.142269 4.810966 9.065459 8.717889 9.530724 4.952206 4.091365 4.718300 2.367134 3.624214 6.897479 6.280499 3.846701 2.716167 2.533251 3.098926 3.089727 2.463712 0.000000 10.540578 4.379586 5.717761 4.175645 3.528343 6.892889 3.535728 2.180774 2.169151 1.108853 7.206184 8.507649 6.112185 9.225121 8.586310 9.789079 5.970420 4.049731 5.243323 3.651774 4.276103 7.820157 6.941152 4.327120 3.857518 2.400851 2.595857 2.461537 2.487245 1.775865 0.000000 4.269318 2.643444 2.744039 3.358132 3.613059 2.157093 4.890363 4.418354 5.614281 5.612407 1.106375 2.199521 4.237371 2.913693 2.874447 3.608817 2.955632 3.307358 3.355990 4.530470 3.427964 3.079932 2.556650 5.478519 5.278817 5.028357 3.986284 5.527842 6.688518 6.153502 6.403850 0.000000 4.208830 3.478063 2.845716 4.563486 4.211389 2.171837 5.979033 5.370933 6.830542 6.637410 1.109067 2.184622 4.200615 2.868359 3.524945 2.851629 2.540228 4.821383 4.477019 4.880638 3.704695 2.494663 3.088860 6.632293 6.073909 5.794489 5.215059 6.953952 7.867666 6.942978 7.501672 1.778246 0.000000 2.626179 5.069198 4.269188 5.604701 6.235281 2.790906 7.052084 7.340688 8.166954 8.393163 2.186618 1.108901 5.211378 2.161870 3.503128 2.777446 4.459931 5.810172 5.021390 6.860393 6.012350 2.618590 3.033639 7.351076 7.246968 7.976410 7.036301 8.160714 9.137266 8.770098 9.302775 3.111600 2.554051 0.000000 2.688821 4.540157 4.213373 4.687035 5.843770 2.796456 6.171737 6.666591 7.187679 7.607609 2.172063 1.113257 5.264660 2.175170 2.794761 3.510214 4.711583 4.634462 4.075566 6.617833 5.834583 3.205155 2.520922 6.351653 6.613409 7.424718 6.167217 6.988673 8.154548 8.161956 8.437956 2.530453 3.093694 1.779704 0.000000 8.544697 2.800380 2.211777 3.354849 3.041609 3.530542 3.383770 4.317069 4.493431 4.490095 4.777246 6.079720 1.105781 7.398802 7.771617 7.746428 2.535995 4.431196 3.481241 2.421714 3.582203 3.722146 3.869659 4.027425 2.550476 4.971487 4.995768 5.333693 5.021502 4.083661 5.578052 4.921987 4.921559 6.225702 6.245955 0.000000 7.708396 2.907780 2.211760 2.885420 3.866954 2.826792 3.160521 5.019434 4.635065 5.148407 4.312280 5.299265 1.106183 6.770380 7.217145 7.402351 3.098825 3.951842 2.436149 3.673728 4.506201 3.000816 2.688090 3.382861 2.677961 5.907557 5.382562 5.249626 5.180692 5.038253 6.245295 4.559151 4.802646 5.391193 5.206789 1.790584 0.000000 7.623072 3.504440 2.205633 4.139107 4.181409 2.812182 4.616575 5.625987 5.929608 6.051968 4.192903 5.239248 1.106203 6.647283 7.351411 6.925338 2.486551 5.168091 3.838176 3.865907 4.430496 2.477025 3.253539 5.059095 3.991956 6.288263 6.103912 6.607276 6.542537 5.787343 7.154641 4.727940 4.294139 5.093029 5.490042 1.787422 1.785897 0.000000 2.784161 5.408106 5.663171 5.546349 6.381789 4.653937 7.043846 6.731125 7.592097 7.830655 3.455624 2.788204 7.021029 2.200343 1.107730 3.514759 5.976593 5.004763 5.338870 7.401597 6.232210 5.350094 4.535148 7.335519 7.724980 7.306881 5.916302 7.100244 8.627724 8.617085 8.396038 3.042879 4.091288 3.773849 2.553750 7.808979 7.068304 7.459101 0.000000 3.446340 4.787637 5.066863 5.352667 5.443733 4.363443 6.855826 5.839179 7.274808 7.162605 2.918498 2.894082 6.580997 2.204672 1.104709 2.826018 5.075802 4.910775 5.416885 6.483378 5.037235 5.090793 4.645570 7.403144 7.408497 6.205379 5.116354 6.920040 8.372060 7.872685 7.708219 2.352084 3.135935 3.898839 3.251208 7.230348 6.895054 7.008644 1.786652 0.000000 2.668909 6.477671 6.624142 6.917505 7.222705 5.661693 8.438605 7.600739 8.898578 8.886891 4.205016 3.520412 8.077561 2.181616 1.104283 2.787012 6.658684 6.424357 6.822984 8.250710 6.810844 6.213527 5.825614 8.866908 9.035644 7.961347 6.821269 8.451789 9.976977 9.632459 9.397075 3.921927 4.411540 4.320061 3.766325 8.827088 8.315793 8.397432 1.793204 1.791641 0.000000 2.636103 6.449716 5.750594 7.328271 7.231882 4.625930 8.824249 8.275728 9.710786 9.594964 3.471097 2.770760 6.901544 2.181360 3.506427 1.104092 5.475800 7.415831 7.021878 7.920014 6.638829 4.474528 5.223597 9.327156 8.993711 8.622676 7.949350 9.683442 10.762284 9.969799 10.396713 4.158840 3.048503 2.520369 3.760227 7.751180 7.373276 6.709549 4.357025 3.836626 3.795954 0.000000 2.567983 7.034525 6.682358 7.849974 7.700697 5.658039 9.389682 8.473984 10.058374 9.874982 4.224800 3.516751 8.028328 2.174409 2.795534 1.103798 6.415139 7.692966 7.681754 8.549078 7.055024 5.797318 6.164294 9.923069 9.718692 8.726336 7.968706 9.867094 11.151159 10.394008 10.532533 4.501894 3.896471 3.741633 4.324635 8.810665 8.480740 8.025281 3.805074 3.182883 2.579600 1.787315 0.000000 3.373662 5.532941 5.149124 6.541317 6.070063 4.368986 8.026238 6.950840 8.683716 8.376594 2.950237 2.899835 6.528581 2.194927 2.809342 1.103734 4.743488 6.515552 6.496430 6.862798 5.357533 4.575468 5.086914 8.674424 8.250910 7.166043 6.587008 8.624828 9.771750 8.802987 9.078149 3.240410 2.329502 3.246268 3.910968 7.216321 7.110445 6.559217 3.831585 2.637564 3.146280 1.796105 1.792578 0.000000 0.992316 6.781652 6.494667 6.963749 7.958340 5.072266 8.466463 8.658643 9.351994 9.716451 4.091916 2.617534 7.602692 2.034641 2.659384 3.257462 6.807524 6.719871 6.410863 8.817743 7.777976 5.281683 4.912888 8.616535 8.979809 9.297516 8.014442 9.005435 10.341646 10.356326 10.442234 4.375439 4.636138 2.874914 2.406253 8.587415 7.586823 7.714365 2.552013 3.692641 2.955997 3.539093 3.496309 4.157864 0.000000 C14H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,15,16,9,10,7,8,11,6,12,4,5,3,14,2,1/E:(2,3)(4,5)(6,7)(11,12)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7;s8s9;s6;s11;s3;s1s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9124607 0.1964227 0.1846687 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= 11935 NPrTT= 58393 LenC2= 10703 LenP2D= 33982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.458254030931 -679.583020505166 -0.124766474235 -679.896412922439 -0.313392417273 -679.900347004030 -0.003934081591 -679.906581745475 -0.006234741446 -679.906690497952 -0.000108752477 -679.906703952408 -0.000013454456 -679.906899187291 -0.000195234883 -679.906899223503 -0.000000036212 -679.906899656430 -0.000000432927 -679.906899693485 -0.000000037055 -679.906899697695 -0.000000004210 -679.906899697775 -0.000000000080 -679.906899697803 -0.000000000028 -679.906899697804 -0.000000000001 -679.906899698 15 6.761875074302e+02 -3.954776096381e+03 1.411364414071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 939524096 MDV= 654435641 LenX= 654435641 LenY= 654387676 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188821. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.37D+02 1.47D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.21D+01 3.89D-01. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 1.86D-02 1.50D-02. 135 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 3.75D-06 1.42D-04. 51 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 1.19D-10 8.28D-07. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 4.49D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 594 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.455 5.140 152.407 1.634 -0.625 146.623 250.022 6.238 241.303 -2.285 1.353 249.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3380S 2017-11-23T00:50:25.000+01:00 -18.74136 -13.97095 -9.94858 -9.92037 -9.91050 -9.90947 -9.88819 -9.88712 -9.88662 -9.88485 -9.88460 -9.88391 -9.88006 -9.87783 -9.87782 -9.87195 -0.90795 -0.82402 -0.72793 -0.71618 -0.69104 -0.68548 -0.65736 -0.61394 -0.60598 -0.60082 -0.59084 -0.54112 -0.51788 -0.49828 -0.48938 -0.48005 -0.44213 -0.42982 -0.41688 -0.40709 -0.39599 -0.38898 -0.37786 -0.37597 -0.36944 -0.36560 -0.35537 -0.35122 -0.33872 -0.33728 -0.32718 -0.32556 -0.32301 -0.31507 -0.31147 -0.30240 -0.29721 -0.29313 -0.28357 -0.28140 -0.27584 -0.27261 -0.26984 -0.26609 -0.26408 -0.25381 -0.20371 -0.14257 0.05434 0.07487 0.08057 0.09073 0.09290 0.09801 0.10424 0.10597 0.11478 0.11930 0.12140 0.12258 0.12967 0.13104 0.13440 0.13999 0.14261 0.14712 0.15165 0.16088 0.16174 0.16593 0.16766 0.16951 0.17545 0.18260 0.18540 0.18798 0.19595 0.19957 0.20635 0.20677 0.21291 0.21939 0.22119 0.22321 0.22669 0.23121 0.23915 0.24868 0.25636 0.25904 0.26641 0.27062 0.28010 0.28354 0.29432 0.30078 0.30657 0.31001 0.31750 0.32591 0.32756 0.33587 0.33707 0.34944 0.36268 0.36924 0.37487 0.38262 0.38709 0.39249 0.39899 0.39994 0.40302 0.41907 0.42387 0.43441 0.44771 0.45642 0.46444 0.47385 0.47973 0.48800 0.49245 0.50423 0.51602 0.52846 0.53955 0.55513 0.56697 0.58013 0.60050 0.61211 0.62224 0.66749 0.71742 0.73693 0.77166 0.81778 0.82226 0.84686 0.85203 0.86858 0.87860 0.89481 0.92240 0.93901 0.95280 0.96317 0.97418 0.98603 0.99300 1.00409 1.02072 1.02744 1.03052 1.03835 1.05598 1.06863 1.08761 1.09875 1.10004 1.10926 1.11697 1.12739 1.13517 1.14200 1.15271 1.15863 1.17351 1.18184 1.19228 1.20524 1.20701 1.24817 1.26720 1.26875 1.30347 1.32538 1.35362 1.38442 1.38771 1.45183 1.50255 1.53497 1.58279 1.73049 22.46268 22.48690 22.55036 22.57990 22.59412 22.62859 22.64349 22.65185 22.65702 22.66502 22.68235 22.68923 22.70514 22.71413 31.56647 41.54109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.458657 -0.092133 -0.004161 -0.407210 -0.359569 -0.423872 -0.365074 -0.396774 -0.414939 -0.402000 -0.383220 -0.439180 -0.737959 0.299832 -0.736887 -0.725293 0.190295 0.199100 0.199643 0.166218 0.205989 0.198263 0.190125 0.190570 0.211243 0.195172 0.207310 0.193577 0.200579 0.194196 0.198830 0.238578 0.197371 0.216430 0.177236 0.214864 0.213117 0.214712 0.200720 0.221132 0.231545 0.226952 0.228906 0.204512 0.319913 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 O N C C C C C C C C C C C C C C -0.138744 -0.092133 0.186133 -0.008467 0.012638 -0.035484 0.036738 0.005707 -0.020783 -0.008974 0.052730 -0.045514 -0.095265 0.299832 -0.083490 -0.064923 0.00000 -1.09717040e+00 -1.89118397e-02 -1.49059770e-01 1.81454573e+02 5.14009520e+00 1.52407032e+02 1.63416724e+00 -6.25378581e-01 1.46623464e+02 -13.0605 -8.5264 -0.0006 -0.0005 -0.0004 11.2977 17.5298 27.4159 33.8706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6584 27.2697 33.6763 64.6138 86.9960 112.5772 120.6992 141.8957 192.9678 206.6192 208.5149 216.6270 222.6001 242.9014 246.9721 284.2210 303.2339 313.1646 325.6368 331.1987 340.0659 375.3621 396.1202 437.2222 440.1877 472.7151 480.3678 500.9563 517.1086 534.9321 673.8078 738.2914 742.6310 776.2081 806.7026 823.0516 842.1203 853.1415 856.8408 872.5658 919.1855 920.1954 948.8813 957.1444 969.9496 976.1867 982.2907 991.5161 1007.4671 1032.9955 1049.8064 1059.1095 1068.5887 1084.5273 1103.4449 1116.1516 1134.1997 1142.4851 1149.3260 1152.0725 1170.0310 1196.4945 1208.4892 1235.9428 1237.2924 1245.2091 1260.6405 1270.2962 1276.9449 1285.5161 1294.6595 1309.6398 1327.7406 1329.9591 1337.7944 1340.4629 1345.0107 1352.3501 1354.1938 1354.9583 1363.0736 1373.3980 1376.5868 1391.7378 1396.2112 1451.0101 1453.4715 1456.8304 1459.6294 1460.7363 1463.5562 1463.7760 1467.5192 1471.6863 1474.0554 1476.5375 1483.3921 1485.3533 1486.8119 1490.2742 2823.7335 2934.9943 2936.6474 2954.3969 2956.7244 2958.3390 2962.6346 2966.7310 2969.3526 2970.5396 2972.0239 2975.2724 2985.0065 2992.9274 3005.3541 3011.4631 3013.1737 3019.4036 3032.7552 3036.4612 3040.0020 3049.4469 3065.1326 3065.6214 3068.0576 3086.5395 3093.9010 3097.1081 3539.4764 2.9546 3.7838 3.4405 2.8816 3.0023 2.3004 2.0162 2.4086 1.9314 1.3746 2.4886 1.7083 2.0657 1.2871 1.2639 2.4025 1.8183 1.2175 2.3097 2.2829 3.2054 2.1548 2.5918 2.5050 2.8286 2.3287 1.8641 2.2519 2.7350 2.3833 2.3617 2.0631 1.6360 2.5661 1.4249 1.6798 1.7092 1.6891 2.2017 2.2599 1.9471 1.5334 1.5659 2.1441 1.7142 1.8159 1.6457 1.6118 2.4187 1.6993 2.2807 1.6665 2.4835 2.5170 2.0653 1.9436 1.5051 2.0282 1.5156 1.6739 1.9207 1.3792 1.6138 1.6323 1.4834 1.4388 1.2973 1.4404 1.2739 1.1910 1.2768 1.2752 1.5237 1.3944 1.4246 1.3006 1.5775 1.3984 1.4574 1.4677 1.3420 1.2154 1.3606 1.2609 1.3768 1.0890 1.0706 1.0540 1.0748 1.0803 1.0790 1.0634 1.0876 1.0548 1.0660 1.0712 1.0824 1.0598 1.0841 1.0777 1.0716 1.0706 1.0642 1.0596 1.0678 1.0644 1.0749 1.0753 1.0502 1.0504 1.0370 1.0625 1.0710 1.0355 1.0932 1.0985 1.0948 1.1002 1.0995 1.0935 1.0992 1.1018 1.0970 1.0992 1.0996 1.0999 1.0999 1.0993 1.0656 0.0005 0.0017 0.0023 0.0071 0.0134 0.0172 0.0173 0.0286 0.0424 0.0346 0.0638 0.0472 0.0603 0.0447 0.0454 0.1143 0.0985 0.0704 0.1443 0.1475 0.2184 0.1789 0.2396 0.2821 0.3229 0.3066 0.2534 0.3330 0.4309 0.4018 0.6318 0.6626 0.5316 0.9109 0.5463 0.6704 0.7142 0.7243 0.9524 1.0138 0.9693 0.7650 0.8307 1.1573 0.9502 1.0195 0.9356 0.9336 1.4464 1.0683 1.4809 1.1013 1.6709 1.7443 1.4816 1.4266 1.1408 1.5598 1.1796 1.3090 1.5492 1.1633 1.3886 1.4691 1.3380 1.3144 1.2147 1.3695 1.2238 1.1596 1.2609 1.2887 1.5826 1.4531 1.5022 1.3769 1.6814 1.5068 1.5747 1.5875 1.4691 1.3507 1.5191 1.4389 1.5813 1.3509 1.3326 1.3179 1.3492 1.3581 1.3618 1.3424 1.3800 1.3460 1.3647 1.3760 1.4033 1.3776 1.4120 1.4102 5.0342 5.4336 5.4072 5.4490 5.4999 5.4884 5.5585 5.5760 5.4557 5.4612 5.3970 5.5415 5.6225 5.4652 5.8177 5.8695 5.8566 5.9098 5.9580 5.9404 5.9851 6.0364 6.0721 6.0864 6.0983 6.1739 6.2030 6.2128 7.8652 0.5810 0.2241 0.0407 0.3830 0.5949 0.4426 0.3093 1.3041 3.4852 1.7865 2.5513 0.0920 1.7407 0.4948 1.3737 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