Gaussian 09 GINC-KIMIK2028 CBGUSER 000185249 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.13609999999989 0 1 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2131.inp" -scrdir="/scratch/" chk=000185249.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 000185249 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 11 14 11 14 16 16 17 16 7 8 11 19 9 20 21 10 22 23 12 24 25 13 26 27 28 29 30 31 32 33 15 34 35 36 37 18 38 39 40 41 42 1.4012 1.4312 1.2016 1.4791 1.3702 1.364 1.4733 1.2087 1.5371 1.5415 1.5152 1.1225 1.5348 1.1079 1.11 1.5351 1.1077 1.1087 1.5263 1.1087 1.1079 1.5257 1.1076 1.1134 1.0963 1.0968 1.0958 1.0968 1.0953 1.0963 1.506 1.1092 1.1027 1.0986 1.0988 1.5114 1.1069 1.1045 1.0969 1.0983 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 16 7 7 7 8 8 11 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 12 12 24 8 8 8 13 13 26 1 1 2 9 9 9 28 28 29 10 10 10 31 31 32 1 1 1 3 3 15 14 14 14 35 35 36 3 3 4 4 4 4 18 18 38 17 17 17 40 40 41 1 3 4 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 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 17 17 17 17 17 17 18 18 18 18 18 18 14 16 17 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 2 6 6 28 29 30 29 30 30 31 32 33 32 33 33 3 15 34 15 34 34 35 36 37 36 37 37 4 5 5 18 38 39 38 39 39 40 41 42 41 42 42 119.905 116.602 115.6369 111.8463 109.6072 109.5949 107.7946 108.9597 108.9799 112.0856 109.2737 109.9673 109.7297 109.9019 105.68 112.0359 109.1182 110.0707 109.6925 110.0973 105.6202 111.4217 109.9469 110.0927 109.5397 109.7535 105.9376 111.4248 110.0322 110.4109 109.939 109.7211 105.1274 120.7298 107.3017 131.9683 111.1151 111.6049 111.8273 107.2338 107.3835 107.4354 110.8287 111.9307 111.6222 107.49 107.0979 107.6375 101.1652 106.4418 112.2589 106.9531 110.4411 118.1096 111.1082 111.2649 111.3412 107.3632 107.0627 108.5117 106.295 125.8926 127.7993 110.3129 99.4049 108.4309 113.5911 113.0712 111.0923 111.4837 111.6911 111.3231 107.6881 107.2903 107.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 16 16 16 14 14 17 17 16 16 16 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 3 3 3 34 34 34 4 4 4 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 6 3 15 34 1 15 34 4 5 3 5 18 38 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 -11.4509 168.3707 -83.9476 164.4519 33.7905 131.9045 -116.8863 12.852 -169.5774 11.6561 -176.7343 2.001 73.2695 -167.135 -51.0505 170.5517 48.6925 -66.8811 -69.9544 168.1864 52.6128 49.6027 -72.2565 172.1699 -173.1593 -51.4875 63.9834 66.2852 -172.0431 -56.5722 -51.8424 69.8293 -174.6997 135.0706 -45.1357 -102.9776 76.8161 15.1369 -165.0693 -178.5254 59.8336 -56.5132 -56.9273 -178.5683 65.0849 58.8704 -62.7707 -179.1174 -177.6951 60.0969 -55.5011 60.9631 -61.2448 -176.8428 -54.8529 -177.0608 67.3412 -179.7215 -60.0829 60.3001 -57.8444 61.7942 -177.8228 58.0704 177.709 -61.908 179.7699 -60.2427 60.4839 -57.9684 62.019 -177.2544 57.1786 177.1661 -62.1073 61.1272 -179.3019 -58.115 -46.392 73.1788 -165.6343 -171.6156 -52.0448 69.1422 170.2597 49.7318 -69.9709 59.6628 -60.8651 179.4322 -68.1323 171.3397 51.6371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10789 LenP2D= 33516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.12D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00240 0.00288 0.00291 0.00307 0.00362 0.00418 0.00457 0.00638 0.00659 0.00736 0.01275 0.01798 0.01972 0.02253 0.03276 0.03395 0.03551 0.03554 0.04034 0.04130 0.04605 0.04739 0.04744 0.04813 0.04839 0.05071 0.05347 0.05502 0.05516 0.05552 0.05564 0.05612 0.05648 0.05809 0.05856 0.05899 0.05921 0.07371 0.08270 0.08297 0.08486 0.08566 0.09854 0.10274 0.11646 0.12158 0.12184 0.12340 0.12392 0.13767 0.15405 0.15976 0.15993 0.15998 0.16000 0.16000 0.16001 0.16002 0.16026 0.16043 0.16061 0.16146 0.16724 0.17594 0.18659 0.19622 0.21691 0.21803 0.21941 0.22032 0.22408 0.23552 0.24670 0.25058 0.25160 0.26386 0.26747 0.28797 0.28913 0.28988 0.29240 0.29581 0.29796 0.30083 0.30852 0.31127 0.31657 0.32184 0.32375 0.32488 0.32602 0.32719 0.32740 0.32764 0.32830 0.32840 0.32866 0.32887 0.33126 0.33196 0.33471 0.33581 0.33820 0.33871 0.33888 0.34014 0.34042 0.34074 0.34103 0.34130 0.34176 0.34859 0.36648 0.40786 0.44634 0.50601 0.53062 0.85056 1.01296 RFO step: Lambda=-4.30852898D-08. 1 2 3 0.00172942 0.00000114 0.00000000 0.00000061 0.00000004 0.00000004 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 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 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 2.68236 2.77416 2.35971 2.80986 2.63308 2.60116 2.83332 2.36245 2.93535 2.94727 2.87284 2.09063 2.92051 2.09500 2.09358 2.92121 2.09555 2.09440 2.91710 2.09497 2.09579 2.91689 2.09530 2.09277 2.08875 2.09027 2.09108 2.08848 2.09166 2.09071 2.86508 2.08770 2.08285 2.08410 2.08456 2.89095 2.08082 2.08630 2.08980 2.08550 2.08411 2.02848 2.02184 2.00931 1.94434 1.92055 1.91552 1.89900 1.90163 1.88157 1.98888 1.88470 1.89817 1.90785 1.91286 1.86739 1.99560 1.87735 1.89527 1.90863 1.91588 1.86650 1.96129 1.91165 1.90869 1.90656 1.91445 1.85836 1.95658 1.90788 1.91941 1.91461 1.90911 1.85340 2.13466 1.94131 2.20701 1.94507 1.93569 1.93832 1.88134 1.88154 1.87919 1.94169 1.94159 1.93635 1.88211 1.88012 1.87928 1.84774 1.87668 1.92821 1.91336 1.88613 2.00544 1.92235 1.91679 1.91930 1.90391 1.90162 1.89957 1.86528 2.20218 2.21552 1.93847 1.79597 1.89305 1.95775 1.94808 1.92399 1.91128 1.93577 1.93606 1.88819 1.88652 1.90473 -0.06153 3.05928 -1.29007 2.94885 0.74785 2.24283 -2.02091 0.17673 -2.95790 0.20422 -3.09533 0.02553 1.42907 -2.75613 -0.71790 3.03677 0.91361 -1.10696 -1.13870 3.02133 1.00076 0.92913 -1.19403 3.06859 -3.08246 -0.95925 1.05488 1.08042 -3.07955 -1.06542 -0.96669 1.15652 -3.11253 2.21823 -0.94519 -1.93019 1.18957 0.12964 -3.03378 -3.10913 1.05164 -0.97875 -0.99883 -3.12125 1.13154 1.04266 -1.07975 -3.11015 3.09202 0.96515 -1.06322 0.98609 -1.14078 3.11403 -1.05652 3.09980 1.07142 3.13852 -1.04855 1.04037 -1.01935 1.07677 -3.11750 1.01142 3.10754 -1.08673 3.13803 -1.04636 1.04527 -1.02214 1.07665 -3.11490 1.00421 3.10301 -1.08855 1.04426 3.14149 -1.05173 -0.95672 1.14051 -3.05271 -3.08445 -0.98721 1.10275 3.04506 0.96239 -1.15734 1.04595 -1.03672 3.12673 -1.12317 3.07735 0.95762 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00098 0.00111 0.00115 0.00112 -0.00063 -0.00061 -0.00056 -0.00058 -0.00056 -0.00050 -0.00058 -0.00056 -0.00050 0.00006 0.00003 -0.00002 -0.00004 0.00008 -0.00005 0.00003 -0.00006 -0.00003 -0.00001 -0.00010 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00000 -0.00009 0.00012 -0.00010 0.00006 -0.00001 0.00007 -0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00008 -0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00007 0.00001 0.00001 -0.00003 0.00001 -0.00011 -0.00002 0.00013 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00013 0.00012 0.00008 -0.00006 -0.00001 -0.00002 0.00006 -0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00013 0.00012 0.00010 -0.00007 0.00000 -0.00010 0.00005 0.00001 -0.00002 -0.00007 0.00005 -0.00009 0.00009 0.00005 -0.00008 -0.00013 0.00055 0.00063 0.00052 -0.00125 -0.00122 -0.00128 0.00142 0.00152 0.00082 0.00071 -0.00010 -0.00021 -0.00023 0.00015 0.00016 0.00015 0.00021 0.00023 0.00021 0.00027 0.00028 0.00027 0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 -0.00007 -0.00011 0.00036 0.00030 0.00032 0.00026 0.00033 0.00027 0.00024 0.00030 0.00022 0.00023 0.00028 0.00021 0.00024 0.00029 0.00022 -0.00049 -0.00050 -0.00057 -0.00047 -0.00049 -0.00055 -0.00039 -0.00041 -0.00047 0.00015 0.00015 0.00015 0.00010 0.00009 0.00010 0.00016 0.00016 0.00016 0.00059 0.00058 0.00057 0.00064 0.00063 0.00062 0.00065 0.00063 0.00062 0.00162 0.00160 0.00161 0.00174 0.00172 0.00173 0.00181 0.00179 0.00180 -0.00125 -0.00108 -0.00113 -0.00117 -0.00100 -0.00105 -0.00115 -0.00097 -0.00102 2.68242 2.77419 2.35969 2.80982 2.63315 2.60111 2.83334 2.36239 2.93532 2.94726 2.87274 2.09065 2.92051 2.09500 2.09358 2.92122 2.09555 2.09441 2.91709 2.09495 2.09578 2.91689 2.09527 2.09278 2.08873 2.09025 2.09106 2.08846 2.09165 2.09068 2.86510 2.08770 2.08285 2.08410 2.08453 2.89099 2.08081 2.08630 2.08981 2.08549 2.08406 2.02848 2.02176 2.00943 1.94423 1.92062 1.91551 1.89907 1.90159 1.88159 1.98892 1.88469 1.89816 1.90783 1.91285 1.86741 1.99568 1.87730 1.89532 1.90860 1.91586 1.86646 1.96124 1.91164 1.90872 1.90655 1.91445 1.85841 1.95651 1.90795 1.91942 1.91462 1.90908 1.85341 2.13455 1.94129 2.20714 1.94505 1.93570 1.93831 1.88135 1.88155 1.87920 1.94169 1.94155 1.93633 1.88212 1.88015 1.87930 1.84761 1.87680 1.92829 1.91330 1.88612 2.00542 1.92241 1.91676 1.91926 1.90388 1.90162 1.89962 1.86529 2.20204 2.21564 1.93858 1.79590 1.89305 1.95765 1.94813 1.92400 1.91126 1.93569 1.93611 1.88809 1.88660 1.90479 -0.06161 3.05915 -1.28952 2.94948 0.74836 2.24157 -2.02213 0.17544 -2.95648 0.20574 -3.09451 0.02625 1.42897 -2.75634 -0.71814 3.03692 0.91377 -1.10681 -1.13849 3.02156 1.00098 0.92940 -1.19374 3.06886 -3.08241 -0.95921 1.05488 1.08041 -3.07958 -1.06549 -0.96675 1.15645 -3.11265 2.21859 -0.94489 -1.92988 1.18983 0.12996 -3.03352 -3.10889 1.05194 -0.97854 -0.99860 -3.12096 1.13175 1.04290 -1.07946 -3.10993 3.09153 0.96465 -1.06378 0.98562 -1.14127 3.11348 -1.05691 3.09939 1.07096 3.13867 -1.04840 1.04053 -1.01925 1.07686 -3.11740 1.01158 3.10769 -1.08657 3.13862 -1.04578 1.04584 -1.02150 1.07728 -3.11428 1.00486 3.10364 -1.08793 1.04588 -3.14009 -1.05012 -0.95498 1.14223 -3.05098 -3.08264 -0.98543 1.10455 3.04380 0.96131 -1.15847 1.04477 -1.03772 3.12568 -1.12431 3.07638 0.95660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006346 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494483e-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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 11 14 11 14 16 16 17 16 7 8 11 19 9 20 21 10 22 23 12 24 25 13 26 27 28 29 30 31 32 33 15 34 35 36 37 18 38 39 40 41 42 1.4194 1.468 1.2487 1.4869 1.3934 1.3765 1.4993 1.2502 1.5533 1.5596 1.5202 1.1063 1.5455 1.1086 1.1079 1.5458 1.1089 1.1083 1.5437 1.1086 1.109 1.5436 1.1088 1.1074 1.1053 1.1061 1.1066 1.1052 1.1069 1.1064 1.5161 1.1048 1.1022 1.1029 1.1031 1.5298 1.1011 1.104 1.1059 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 16 7 7 7 8 8 11 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 12 12 24 8 8 8 13 13 26 1 1 2 9 9 9 28 28 29 10 10 10 31 31 32 1 1 1 3 3 15 14 14 14 35 35 36 3 3 4 4 4 4 18 18 38 17 17 17 40 40 41 1 3 4 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 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 17 17 17 17 17 17 18 18 18 18 18 18 14 16 17 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 2 6 6 28 29 30 29 30 30 31 32 33 32 33 33 3 15 34 15 34 34 35 36 37 36 37 37 4 5 5 18 38 39 38 39 39 40 41 42 41 42 42 116.2235 115.843 115.125 111.4022 110.0395 109.7514 108.8049 108.9551 107.8059 113.9547 107.9853 108.7571 109.3118 109.5986 106.9937 114.3395 107.564 108.5912 109.3563 109.7719 106.9425 112.3739 109.5293 109.36 109.2378 109.6896 106.4759 112.1039 109.3134 109.9741 109.6993 109.384 106.192 122.3069 111.2287 126.4523 111.4443 110.907 111.0574 107.793 107.8043 107.6699 111.2505 111.2447 110.9445 107.8367 107.7232 107.6748 105.8676 107.526 110.4781 109.6277 108.0671 114.9034 110.1426 109.8241 109.9678 109.0859 108.9549 108.8374 106.8727 126.1755 126.9401 111.0663 102.9016 108.4639 112.1709 111.6168 110.2367 109.5084 110.9113 110.9283 108.1851 108.0895 109.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 16 16 16 14 14 17 17 16 16 16 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 3 3 3 34 34 34 4 4 4 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 6 3 15 34 1 15 34 4 5 3 5 18 38 39 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 -3.5256 175.2841 -73.9155 168.9566 42.8485 128.5044 -115.7896 10.1258 -169.475 11.7011 -177.3491 1.463 81.8797 -157.9148 -41.1328 173.9941 52.3461 -63.424 -65.2425 173.1095 57.3395 53.2352 -68.4128 175.8172 -176.612 -54.9611 60.4405 61.9036 -176.4455 -61.044 -55.3874 66.2635 -178.335 127.0954 -54.1554 -110.592 68.1572 7.4278 -173.823 -178.1398 60.2547 -56.0784 -57.2287 -178.8342 64.8327 59.7402 -61.8652 -178.1984 177.1598 55.2992 -60.9179 56.4986 -65.362 178.4209 -60.5342 177.6052 61.388 179.824 -60.0773 59.6091 -58.4044 61.6943 -178.6193 57.9499 178.0487 -62.265 179.796 -59.952 59.8895 -58.5644 61.6876 -178.4708 57.5371 177.7892 -62.3693 59.8317 -180.0058 -60.2597 -54.816 65.3465 -174.9074 -176.7257 -56.5632 63.1829 174.4688 55.1409 -66.3109 59.9283 -59.3997 179.1485 -64.3527 176.3193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264498 0.000000 2.248563 3.244007 0.000000 4.243412 4.418203 2.187789 0.000000 3.911400 3.755368 2.297844 2.311301 0.000000 2.349859 2.484899 4.105145 5.525408 5.631360 0.000000 3.552502 3.017322 5.439802 6.810511 6.650091 1.537102 0.000000 3.255766 3.183916 4.303138 5.183152 5.864492 1.541472 2.549943 0.000000 3.812976 3.578101 5.956385 7.623870 7.083409 2.547969 1.534756 3.912543 0.000000 3.216332 3.811919 3.614834 4.328122 5.472185 2.551173 3.914712 1.535144 5.083042 0.000000 1.401180 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5.142620 3.888009 5.041493 5.349548 4.372430 6.327255 6.123478 6.925183 6.858444 7.322978 6.628949 0.000000 2.653234 4.724093 2.664373 4.714355 4.454036 4.920037 6.140864 5.676416 6.114848 5.121874 4.041818 7.600054 6.434114 2.159726 1.102199 3.874871 6.079558 6.391840 4.516330 6.915250 6.668977 6.506499 6.270560 5.575592 5.817906 4.728291 4.465566 7.842142 8.067657 8.247895 6.412160 7.171426 6.996440 3.117547 0.000000 3.373441 4.848719 2.745164 4.491001 3.507491 5.797968 6.809277 6.669596 6.611141 6.296211 4.573384 7.971202 7.605527 2.156173 1.102856 3.395826 5.575133 5.634175 5.639555 7.747867 7.134145 7.615650 7.036314 5.815156 6.507683 6.140164 5.474720 8.100046 8.281942 8.794476 7.638117 8.446759 7.967915 2.546077 1.796128 0.000000 2.654515 4.524094 3.413518 5.544653 4.502212 4.883386 5.724905 6.035990 5.280066 5.931827 3.932197 6.619518 7.400724 2.158184 1.103101 4.373608 6.768650 7.113928 4.528898 6.600313 6.242720 6.835344 6.563560 4.565207 4.996001 5.626531 5.366410 6.657313 7.097909 7.393831 7.605709 8.067516 7.880264 2.588819 1.794864 1.794084 0.000000 6.267468 5.444114 4.257664 2.048827 3.791500 7.173697 8.197555 6.752394 9.049288 6.123423 6.099875 10.221071 6.284209 5.591893 6.586370 3.257492 1.101124 2.196412 7.797692 8.961620 7.805407 7.756185 6.281165 8.513885 9.554444 6.856565 5.137229 10.909344 9.958033 10.870856 6.148612 7.364074 5.785429 5.622448 6.743829 6.456736 7.574916 0.000000 5.746416 4.639233 3.892832 2.124932 2.508933 6.799127 7.607934 6.721479 8.237215 6.434140 5.521106 9.301795 6.936485 4.903229 5.988768 2.570093 1.104024 2.191725 7.496984 8.507332 7.129533 7.786924 6.197090 7.550657 8.835252 7.171052 5.429461 9.885499 8.958667 10.075662 7.034026 7.990598 6.457515 4.598839 6.434535 5.783498 6.849480 1.808961 0.000000 7.604937 6.991716 5.368853 3.448405 4.125707 9.008881 9.977058 8.888961 10.549055 8.297147 7.703768 11.695564 8.655942 6.521959 7.182767 4.150138 2.166393 1.105874 9.554591 10.874234 9.596418 9.954625 8.481493 9.812760 11.032864 8.894066 7.229068 12.214009 11.416622 12.492530 8.466942 9.755025 8.253820 6.369846 7.488017 6.663868 8.149207 2.533533 2.555542 0.000000 6.792939 6.691912 4.441296 2.726934 3.958635 8.377988 9.547901 8.242343 10.132921 7.414996 7.135015 11.430177 7.801334 5.727179 6.176394 3.553826 2.182542 1.103598 8.752328 10.402598 9.354089 9.293504 8.036975 9.455360 10.455814 7.845995 6.330628 11.951586 11.314908 12.175033 7.458992 8.905453 7.596227 5.864547 6.266340 5.683190 7.227619 2.550383 3.107897 1.789596 0.000000 6.365023 6.083085 4.147952 2.815214 2.803275 8.092690 9.075271 8.241478 9.449755 7.700932 6.683413 10.646326 8.353311 5.115076 5.604113 2.986219 2.182201 1.102863 8.525546 10.040672 8.819175 9.342458 7.987467 8.635309 9.843888 8.157179 6.599191 11.058701 10.470111 11.499606 8.222904 9.447567 8.128675 4.945197 6.001366 4.980804 6.531007 3.110279 2.515728 1.787919 1.797802 0.000000 0.5102960 0.2050125 0.1753022 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= 219 219 219 220 221 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10697 LenP2D= 33050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -884.257652915188 -884.254237934457 0.003414980731 -884.606101807977 -0.351863873520 -884.486022400985 0.120079406992 -884.750300210031 -0.264277809046 -884.790633821995 -0.040333611964 -884.791130546712 -0.000496724718 -884.791446729095 -0.000316182382 -884.791464094595 -0.000017365500 -884.791419440643 0.000044653952 -884.791418405996 0.000001034647 -884.791420137272 -0.000001731276 -884.791420134574 0.000000002698 -884.791420181610 -0.000000047035 -884.791420186402 -0.000000004793 -884.791420186547 -0.000000000145 -884.791420186529 0.000000000019 -884.791420186556 -0.000000000027 -884.791420187 18 8.814365436591e+02 -4.964888511087e+03 1.750308958102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81646579e-02 -3.28030649e-01 -4.79461190e-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 8 8 8 8 8 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 0.014608682 0.003258414 -0.020244208 -0.020438407 0.019533363 0.066528097 -0.000170021 -0.003601062 -0.003507514 0.006662597 -0.007051269 -0.004974454 -0.023341630 0.052099495 0.031101164 0.009298774 0.000535334 0.003564341 0.002576294 -0.000451597 0.002168152 -0.000347185 -0.005110157 -0.000285823 -0.001088086 0.001397380 -0.000437451 -0.006562598 0.002482269 -0.000554039 0.022220379 -0.017158420 -0.058751982 0.002621522 0.006100337 -0.000128192 -0.004704048 -0.003880895 -0.002755662 -0.001259740 -0.005906321 -0.005044364 -0.003351960 0.008472383 -0.009709148 0.015102420 -0.038014256 -0.021893202 0.003968803 -0.012072138 0.003811049 -0.009181980 0.007540841 -0.003429009 -0.004595979 0.000681770 0.010273100 0.000422305 -0.000295406 -0.001884220 -0.001196185 0.000675408 -0.001383047 0.001242279 0.000584812 -0.001502519 -0.001000241 0.001545180 -0.000046909 -0.000312031 -0.000258339 0.000702118 0.000099835 -0.001393598 -0.000608422 0.001769418 0.000265343 -0.000243863 0.003645997 -0.003558707 0.000789803 0.002500493 0.005726300 -0.001976456 -0.002238579 0.000247832 0.005731493 0.004749039 -0.005021437 -0.000736265 -0.003953126 -0.003060059 -0.003218619 0.006610546 -0.003984603 0.000041009 -0.001930722 0.000936696 0.006259209 -0.001495835 -0.001618609 -0.003455509 0.001124924 -0.002512722 0.003606006 -0.002999919 0.002064501 0.001438974 0.001825280 0.003500428 0.001495089 -0.006609614 0.003641045 0.005211314 -0.002606392 -0.000721845 0.001053883 -0.003427840 -0.002406177 0.004054552 0.000802661 -0.004343211 -0.002631414 0.000959870 0.001131698 0.001572939 0.066528097 0.011998853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.808309915651 -884.808361097470 -0.000051181819 -884.808360380841 0.000000716629 -884.808361477168 -0.000001096327 -884.808361555518 -0.000000078350 -884.808361576596 -0.000000021078 -884.808361577540 -0.000000000943 -884.808361577595 -0.000000000055 -884.808361577585 0.000000000010 -884.808361578 9 8.805530132271e+02 -4.912187706277e+03 1.724583438713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812924 -18.811064 -18.810700 -18.765629 -18.764422 -10.071077 -10.028916 -10.020853 -9.961132 -9.916225 -9.902321 -9.895878 -9.895657 -9.895347 -9.891803 -9.885284 -9.880975 -9.876904 -1.047553 -1.014390 -0.964731 -0.942099 -0.929426 -0.749491 -0.720821 -0.702424 -0.697540 -0.668435 -0.616489 -0.605388 -0.598089 -0.559478 -0.539587 -0.517903 -0.512054 -0.507013 -0.484144 -0.459187 -0.436941 -0.422744 -0.416274 -0.412183 -0.408296 -0.399317 -0.395125 -0.386091 -0.376345 -0.372115 -0.363708 -0.360169 -0.359171 -0.350469 -0.346180 -0.336555 -0.332274 -0.327742 -0.325423 -0.316568 -0.311547 -0.304219 -0.298825 -0.293303 -0.287588 -0.282264 -0.277703 -0.272255 -0.267188 -0.263614 -0.259528 -0.242227 -0.229694 -0.053555 -0.026615 0.030481 0.059369 0.082442 0.085457 0.088745 0.093614 0.097331 0.098742 0.105992 0.111603 0.119256 0.120349 0.127126 0.140871 0.143111 0.145564 0.149932 0.152648 0.158748 0.160974 0.165073 0.169638 0.176099 0.177936 0.180747 0.182591 0.184360 0.186271 0.189682 0.194839 0.195877 0.196698 0.205816 0.212307 0.219462 0.229789 0.237585 0.242701 0.252730 0.255170 0.256364 0.258638 0.266133 0.266978 0.272261 0.277463 0.282512 0.286718 0.288943 0.292554 0.302262 0.307080 0.308427 0.326876 0.334859 0.346858 0.357285 0.363737 0.371125 0.373661 0.381802 0.385343 0.393720 0.419697 0.423406 0.431829 0.443004 0.449138 0.462281 0.475483 0.484327 0.493917 0.505742 0.517612 0.529494 0.549594 0.564008 0.567136 0.579239 0.599289 0.622072 0.681355 0.701012 0.714046 0.739755 0.759692 0.784061 0.792339 0.804670 0.826388 0.836463 0.847096 0.858078 0.866891 0.882759 0.886249 0.905206 0.918287 0.939312 0.940811 0.968643 0.980436 0.993422 1.003810 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0.03776 -0.00565 -0.01555 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13244 0.85918 0.95474 0.90239 1.06075 1.21298 1.13596 0.26435 0.42742 0.30394 1.13253 0.85913 0.97661 0.85551 1.19716 1.06106 1.11986 0.36177 0.37981 0.28119 1.13240 0.85926 0.95191 0.89871 1.09794 1.16551 1.15700 0.28016 0.36126 0.34280 1.13240 0.85928 0.95500 0.88521 1.12863 1.11859 1.17073 0.32322 0.30411 0.36322 1.13254 0.85917 0.97540 0.85371 1.16560 1.08378 1.13125 0.41469 0.27710 0.37908 1.17430 0.81401 0.72425 0.61056 0.84095 0.86746 0.92738 0.03574 0.02406 0.12957 1.17431 0.81419 0.72341 0.64455 0.88463 0.87221 0.89589 0.16129 0.07915 0.15656 1.17432 0.81418 0.72439 0.64474 0.90713 0.83616 0.90465 0.16264 0.07227 0.16281 1.17429 0.81427 0.72335 0.61518 0.89499 0.86487 0.89456 0.12810 0.09721 0.15158 1.17428 0.81427 0.72245 0.62109 0.90602 0.86087 0.89189 0.17046 0.04762 0.15259 1.17471 0.81377 0.80962 0.29559 0.88173 0.74152 0.78936 0.03638 0.15384 0.06180 1.17426 0.81436 0.72444 0.68926 0.89066 0.90943 0.90050 0.18288 0.21095 0.20063 1.17426 0.81436 0.72438 0.68837 0.91618 0.86973 0.91421 0.22599 0.14415 0.22717 1.17458 0.81399 0.76409 0.54238 0.66986 0.79922 0.99867 0.02872 0.08095 0.10568 1.17419 0.81431 0.72723 0.68857 0.93741 0.93356 0.86441 0.21097 0.20783 0.12992 1.17453 0.81428 0.80946 0.13272 0.80492 0.84206 0.79892 0.07120 0.09141 0.11257 1.17446 0.81419 0.75230 0.60912 0.77996 0.98348 0.80614 0.05144 0.18931 0.11043 1.17422 0.81441 0.72780 0.67364 0.86790 0.93462 0.91800 0.12695 0.22437 0.20207 0.51226 0.25764 0.51316 0.28901 0.51064 0.27053 0.51315 0.29029 0.51127 0.27426 0.51494 0.27270 0.51396 0.29002 0.51377 0.29169 0.51350 0.24955 0.51117 0.27142 0.51052 0.27324 0.51078 0.28140 0.51104 0.26891 0.51100 0.28443 0.51078 0.27595 0.50545 0.22049 0.50584 0.24901 0.50661 0.26365 0.50610 0.26397 0.51578 0.25572 0.51051 0.25030 0.50665 0.27395 0.50811 0.26102 0.50801 0.24181 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 O O O O O 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 -0.254159 -0.224630 -0.246933 -0.240392 -0.272320 -0.148274 -0.406184 -0.403287 -0.358400 -0.361539 0.241695 -0.697385 -0.698798 0.021863 -0.688392 0.347943 -0.270839 -0.663984 0.230099 0.197833 0.218825 0.196555 0.214470 0.212359 0.196017 0.194533 0.236949 0.217411 0.216244 0.207826 0.220052 0.204568 0.213269 0.274057 0.245143 0.229739 0.229930 0.228501 0.239190 0.219408 0.230865 0.250174 0.00000 6.37679223e-02 -1.93404694e-01 -3.82781733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1621 -0.4916 -0.9729 1.1021 -92.9113 -109.5347 -108.8289 3.2656 -3.2561 -7.4200 10.8470 -5.7764 -5.0706 3.2656 -3.2561 -7.4200 -86.1426 34.9266 -0.2616 -1.0631 -17.3559 24.9310 -24.0913 11.2484 -6.5756 17.1130 -5474.6806 -2157.5230 -865.4593 -99.2478 -205.6540 -156.0622 19.9271 -77.3482 17.5088 -1358.3233 -1103.0179 -493.3543 -41.4628 -20.6791 -56.1621 0 -884.8083616 7.614E-9 1.217E-5 8.0644696,-4.2946023,-3.7698672,2.4278628,-2.420803,-5.5166183 C01 [X(C13H24O5)] 0.0637679 -0.1934047 -0.3827817 @ -0.000012187 0.000010724 0.000000503 0.000002005 0.000008172 -0.000019696 -0.000002699 0.000000813 -0.000019481 0.000025773 0.000036842 -0.000003066 0.000016499 -0.000011041 -0.000033140 -0.000035132 0.000047001 -0.000003719 0.000006804 -0.000015609 0.000001005 0.000002364 -0.000012583 0.000010568 -0.000007155 0.000002754 -0.000015733 0.000010436 0.000000966 -0.000007627 0.000028890 -0.000043587 0.000023859 0.000006399 -0.000004232 0.000004875 -0.000000382 -0.000004244 0.000010759 0.000024237 0.000016321 0.000003332 -0.000006462 -0.000008810 0.000002311 -0.000006943 -0.000031627 0.000037774 0.000001960 -0.000008745 0.000009122 -0.000009499 0.000015660 0.000001142 0.000005016 -0.000006709 0.000002711 0.000002834 -0.000001730 0.000000603 -0.000003792 0.000001140 0.000000930 0.000000277 0.000001145 0.000002756 -0.000004233 0.000001477 0.000002448 0.000003248 -0.000000448 0.000000838 0.000001925 -0.000001262 -0.000000347 -0.000009296 -0.000003637 0.000005612 -0.000007361 -0.000000582 0.000006143 -0.000001689 -0.000001443 -0.000004404 0.000000303 0.000000715 -0.000002564 -0.000001682 -0.000001160 -0.000002873 -0.000000109 0.000000868 0.000002442 0.000000671 0.000001032 0.000006063 -0.000003084 0.000003770 0.000001437 -0.000021746 0.000005535 -0.000007504 -0.000011156 -0.000003412 -0.000006049 0.000004091 0.000008137 0.000000823 0.000006786 -0.000014510 -0.000002514 -0.000003124 0.000011848 -0.000002710 0.000003301 0.000007419 -0.000006027 -0.000010942 -0.000005022 -0.000005073 0.000001603 0.000000768 -0.000001148 0.000003250 -0.000002716 0.000005621 236.13609999999989 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000185249 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5895.inp" -scrdir="/scratch/" chk=000185249-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 000185249 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000123 0.000043 0.119187 0.026676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.149902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.2429046285 228 528 228 71 71 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 42 42 42 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 0 236.13609999999989 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338520 0.000000 2.357890 3.044408 0.000000 4.378947 4.049712 2.224746 0.000000 3.981526 3.495408 2.358120 2.350728 0.000000 2.426656 2.475115 4.270301 5.698382 5.652113 0.000000 3.577161 3.038189 5.501039 6.844459 6.461796 1.553321 0.000000 3.426445 3.119255 4.635149 5.582038 6.115717 1.559626 2.571637 0.000000 3.782237 3.630956 5.919027 7.525910 6.703207 2.598197 1.545465 3.967939 0.000000 3.475753 3.728413 4.121028 4.939458 5.961825 2.609469 3.972297 1.545836 5.200514 0.000000 1.419441 1.248704 2.986104 4.489301 4.157044 1.520242 2.518394 2.504424 3.105550 3.060116 0.000000 5.291022 4.807138 7.343192 8.824862 7.864260 3.967539 2.566624 5.133684 1.543662 6.511243 4.518066 0.000000 4.981177 4.941283 5.248861 5.541930 6.965903 3.974125 5.130918 2.562786 6.503770 1.543555 4.485456 7.685016 0.000000 1.468022 2.748927 1.486916 3.598705 2.808859 3.784070 4.822749 4.633840 4.892633 4.482579 2.451821 6.309038 5.862573 0.000000 2.407128 4.215771 2.454406 4.546359 3.759749 4.818581 5.864613 5.748038 5.694779 5.434899 3.719821 7.111975 6.820015 1.516137 0.000000 3.464073 3.284683 1.393364 1.376477 1.250155 5.117177 6.166473 5.377281 6.610536 4.979450 3.720803 7.905554 5.917607 2.441028 3.456687 0.000000 5.721067 4.988892 3.616779 1.499326 2.787677 6.907037 7.903089 6.727767 8.590402 6.189955 5.673855 9.772253 6.611060 4.858192 5.801990 2.428005 0.000000 6.597293 6.189028 4.316454 2.497455 3.299024 8.112134 9.151356 8.050029 9.698080 7.412840 6.797816 10.911605 7.875291 5.500015 6.122405 3.166176 1.529826 0.000000 2.392696 3.314260 4.482354 6.171627 6.144431 1.106312 2.190480 2.185702 2.800866 2.817430 2.136273 4.238430 4.240084 3.860223 4.576199 5.546754 7.496774 8.591638 0.000000 4.446874 4.042396 6.389868 7.685199 7.491291 2.169172 1.108627 2.724835 2.179622 4.171778 3.461452 2.786381 5.128847 5.783196 6.756244 7.112824 8.760446 10.052382 2.557103 0.000000 4.021315 2.766002 5.607609 6.652765 6.225813 2.178743 1.107875 2.826648 2.182769 4.281947 2.725897 2.810478 5.291363 5.067496 6.288647 6.032603 7.543675 8.858362 3.094744 1.781678 0.000000 4.319412 4.111658 5.699294 6.658888 7.216631 2.169322 2.740539 1.108917 4.162625 2.180738 3.451183 5.142850 2.776531 5.625000 6.642067 6.482908 7.791369 9.127529 2.529975 2.426241 3.113745 0.000000 3.913641 2.882896 4.787262 5.364141 5.900455 2.182421 2.800979 1.108311 4.272995 2.185652 2.735909 5.273098 2.814862 4.920739 6.212783 5.251609 6.320628 7.738311 3.091782 3.045166 2.601798 1.781672 0.000000 3.322376 3.114461 5.310889 6.939116 5.851523 2.849709 2.182421 4.313757 1.108610 5.399628 2.769095 2.177069 6.787263 4.179738 4.994252 5.902639 7.950458 8.971176 3.130855 3.095618 2.527051 4.756436 4.524548 0.000000 3.780999 4.263420 6.089303 7.898646 7.149937 2.814774 2.180555 4.227371 1.109044 5.282949 3.461639 2.183230 6.636947 4.979914 5.523835 6.966171 9.081062 10.116953 2.562627 2.540788 3.096305 4.325064 4.779161 1.776625 0.000000 3.437907 4.319213 4.339488 5.486666 6.424618 2.819742 4.243036 2.180083 5.279931 1.108782 3.394210 6.654431 2.183065 4.535664 5.209305 5.419442 6.849516 7.941722 2.574386 4.369592 4.796482 2.544712 3.097740 5.527869 5.127457 0.000000 2.989018 3.227885 3.110756 3.845717 4.955312 2.872956 4.316319 2.187606 5.413398 1.107445 2.729572 6.795081 2.178001 3.701411 4.722320 3.916169 5.137715 6.323055 3.173683 4.762089 4.510086 3.099482 2.533190 5.384819 5.563596 1.772190 0.000000 5.756214 5.483027 7.833016 9.428953 8.256565 4.792653 3.531697 6.083769 2.202774 7.384467 5.184709 1.105319 8.634963 6.657722 7.291618 8.401742 10.374880 11.420395 4.923756 3.804520 3.824926 6.132950 6.277316 2.525034 2.529360 7.442777 7.607084 0.000000 5.639489 4.683553 7.466759 8.724266 7.710054 4.293947 2.832112 5.312938 2.196596 6.753232 4.679964 1.106121 7.842920 6.535252 7.497775 7.844910 9.530265 10.711548 4.806052 3.146098 2.623837 5.394065 5.218713 2.538590 3.108103 7.065873 6.969490 1.786742 0.000000 5.930692 5.523166 8.049865 9.515749 8.748348 4.274911 2.830915 5.245186 2.198825 6.664267 5.128185 1.106554 7.715648 7.084983 7.872094 8.684682 10.502627 11.699634 4.460729 2.595817 3.176298 5.016601 5.443065 3.105346 2.551846 6.761145 7.114663 1.787221 1.786337 0.000000 5.395212 5.610882 5.326952 5.472693 7.155911 4.800264 6.082917 3.527367 7.379530 2.200128 5.139534 8.637826 1.105174 6.115837 6.927681 6.009342 6.542881 7.681748 4.934249 6.131110 6.286935 3.797535 3.825796 7.593310 7.436160 2.530147 2.518138 9.546698 8.833327 8.702040 0.000000 5.644059 5.648832 6.214870 6.634133 7.963861 4.278245 5.251835 2.831620 6.652424 2.201328 5.098375 7.723129 1.106858 6.681960 7.589056 6.948248 7.702482 8.980032 4.444986 5.012743 5.490134 2.589717 3.188886 7.103136 6.721330 2.550950 3.107354 8.698582 7.934446 7.594790 1.787718 0.000000 5.372290 4.847483 5.418428 5.345457 6.818805 4.302022 5.297739 2.826320 6.745851 2.197152 4.668063 7.830783 1.106355 6.135312 7.255664 5.838776 6.216696 7.575291 4.809891 5.347336 5.224963 3.129989 2.625971 6.977966 7.049597 3.108497 2.545218 8.825992 7.832684 7.898974 1.786020 1.786829 0.000000 2.123765 2.501110 2.109577 3.777052 2.318336 4.093403 4.839611 5.042598 4.770077 5.145410 2.630433 6.037394 6.502510 1.104763 2.220316 2.453787 4.790501 5.438472 4.365013 5.893687 4.904513 6.047495 5.142620 3.888009 5.041493 5.349548 4.372430 6.327255 6.123478 6.925183 6.858444 7.322977 6.628949 0.000000 2.653235 4.724093 2.664373 4.714355 4.454036 4.920038 6.140864 5.676417 6.114848 5.121874 4.041818 7.600055 6.434114 2.159726 1.102199 3.874870 6.079558 6.391840 4.516330 6.915250 6.668977 6.506500 6.270560 5.575593 5.817906 4.728291 4.465566 7.842143 8.067658 8.247895 6.412159 7.171425 6.996439 3.117547 0.000000 3.373442 4.848719 2.745165 4.491001 3.507491 5.797969 6.809277 6.669597 6.611141 6.296211 4.573384 7.971202 7.605528 2.156174 1.102856 3.395826 5.575133 5.634175 5.639555 7.747867 7.134145 7.615650 7.036314 5.815156 6.507683 6.140164 5.474720 8.100046 8.281942 8.794477 7.638117 8.446759 7.967915 2.546077 1.796128 0.000000 2.654515 4.524093 3.413518 5.544653 4.502213 4.883386 5.724904 6.035990 5.280066 5.931827 3.932197 6.619518 7.400725 2.158184 1.103101 4.373608 6.768650 7.113928 4.528898 6.600313 6.242719 6.835345 6.563560 4.565207 4.996000 5.626531 5.366410 6.657313 7.097909 7.393830 7.605709 8.067515 7.880264 2.588819 1.794865 1.794085 0.000000 6.267467 5.444114 4.257664 2.048827 3.791501 7.173697 8.197556 6.752394 9.049289 6.123422 6.099875 10.221071 6.284208 5.591893 6.586370 3.257492 1.101125 2.196412 7.797692 8.961619 7.805407 7.756185 6.281164 8.513885 9.554443 6.856564 5.137230 10.909344 9.958033 10.870855 6.148611 7.364073 5.785429 5.622447 6.743829 6.456736 7.574916 0.000000 5.746416 4.639234 3.892832 2.124932 2.508933 6.799128 7.607935 6.721480 8.237216 6.434140 5.521107 9.301795 6.936486 4.903230 5.988768 2.570093 1.104025 2.191725 7.496984 8.507332 7.129533 7.786924 6.197090 7.550657 8.835252 7.171052 5.429461 9.885499 8.958667 10.075662 7.034026 7.990598 6.457515 4.598839 6.434535 5.783498 6.849480 1.808962 0.000000 7.604936 6.991716 5.368853 3.448404 4.125706 9.008881 9.977058 8.888961 10.549055 8.297147 7.703768 11.695564 8.655941 6.521959 7.182766 4.150137 2.166392 1.105873 9.554590 10.874233 9.596417 9.954624 8.481492 9.812760 11.032863 8.894065 7.229068 12.214009 11.416622 12.492529 8.466942 9.755024 8.253820 6.369845 7.488017 6.663867 8.149206 2.533533 2.555542 0.000000 6.792939 6.691913 4.441296 2.726935 3.958635 8.377989 9.547901 8.242344 10.132922 7.414997 7.135016 11.430177 7.801334 5.727179 6.176394 3.553825 2.182542 1.103598 8.752327 10.402598 9.354089 9.293504 8.036975 9.455360 10.455814 7.845995 6.330629 11.951586 11.314909 12.175033 7.458992 8.905453 7.596228 5.864547 6.266340 5.683190 7.227619 2.550383 3.107897 1.789595 0.000000 6.365023 6.083085 4.147952 2.815215 2.803275 8.092690 9.075271 8.241479 9.449756 7.700932 6.683413 10.646326 8.353312 5.115077 5.604113 2.986219 2.182202 1.102863 8.525546 10.040673 8.819175 9.342458 7.987467 8.635309 9.843888 8.157179 6.599191 11.058701 10.470112 11.499606 8.222904 9.447566 8.128675 4.945197 6.001366 4.980804 6.531007 3.110279 2.515727 1.787918 1.797802 0.000000 C13H24O5 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 0 236.13609999999989 AuxInfo=1/0/N:12,13,18,15,9,10,17,7,8,14,6,11,16,2,5,4,1,3/E:(1,2)(5,6)(8,9)/CRV:12.3,13.3,14.1,15.1/rA:42OO1OOO1CCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s2s6;s9;s10;s1s3;s14;s3s4s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102960 0.2050125 0.1753022 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= 12246 NPrTT= 61176 LenC2= 10697 LenP2D= 33050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.26D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -884.278595272535 -884.178890630790 0.099704641744 -884.563650000688 -0.384759369897 -884.556876500873 0.006773499815 -884.740708640407 -0.183832139533 -884.807197936170 -0.066489295763 -884.807432608191 -0.000234672021 -884.808366017393 -0.000933409202 -884.808382585367 -0.000016567974 -884.808379055924 0.000003529443 -884.808378532431 0.000000523492 -884.808379554484 -0.000001022052 -884.808379583852 -0.000000029368 -884.808379610004 -0.000000026152 -884.808379616864 -0.000000006860 -884.808379616960 -0.000000000096 -884.808379616930 0.000000000030 -884.808379616981 -0.000000000051 -884.808379617 18 8.805529369320e+02 -4.912187772656e+03 1.724583551478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791297. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.52D+02 4.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.55D+01 4.69D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.98D-01 1.03D-01. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.47D-05 9.17D-04. 63 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 7.02D-09 1.05D-05. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.22D-13 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 571 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.964 -6.561 156.503 3.734 -3.648 140.410 245.478 0.406 244.197 21.671 6.928 255.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3040.200S 2017-10-10T22:29:40.000+02:00 -18.81294 -18.81107 -18.81068 -18.76563 -18.76442 -10.07108 -10.02892 -10.02085 -9.96113 -9.91622 -9.90232 -9.89588 -9.89566 -9.89534 -9.89180 -9.88528 -9.88097 -9.87690 -1.04755 -1.01439 -0.96473 -0.94210 -0.92942 -0.74949 -0.72082 -0.70242 -0.69754 -0.66843 -0.61649 -0.60539 -0.59809 -0.55948 -0.53959 -0.51790 -0.51205 -0.50701 -0.48414 -0.45919 -0.43694 -0.42275 -0.41628 -0.41218 -0.40830 -0.39932 -0.39512 -0.38609 -0.37634 -0.37212 -0.36371 -0.36017 -0.35917 -0.35047 -0.34618 -0.33655 -0.33227 -0.32774 -0.32542 -0.31657 -0.31155 -0.30422 -0.29883 -0.29330 -0.28758 -0.28226 -0.27770 -0.27225 -0.26719 -0.26362 -0.25953 -0.24223 -0.22969 -0.05355 -0.02662 0.03048 0.05939 0.08244 0.08547 0.08874 0.09361 0.09734 0.09874 0.10599 0.11161 0.11926 0.12035 0.12712 0.14087 0.14311 0.14557 0.14993 0.15265 0.15876 0.16098 0.16508 0.16964 0.17610 0.17795 0.18076 0.18259 0.18437 0.18627 0.18968 0.19484 0.19587 0.19670 0.20581 0.21231 0.21946 0.22979 0.23757 0.24270 0.25272 0.25517 0.25637 0.25863 0.26613 0.26699 0.27226 0.27748 0.28250 0.28673 0.28895 0.29255 0.30227 0.30708 0.30842 0.32688 0.33490 0.34690 0.35733 0.36375 0.37113 0.37366 0.38181 0.38535 0.39373 0.41970 0.42341 0.43182 0.44299 0.44915 0.46230 0.47550 0.48432 0.49389 0.50575 0.51762 0.52952 0.54963 0.56403 0.56714 0.57921 0.59923 0.62206 0.68137 0.70100 0.71403 0.73977 0.75968 0.78405 0.79235 0.80467 0.82638 0.83644 0.84709 0.85808 0.86688 0.88276 0.88624 0.90520 0.91829 0.93930 0.94081 0.96864 0.98043 0.99342 1.00381 1.02215 1.02876 1.03983 1.04561 1.06277 1.07076 1.07414 1.07863 1.08240 1.08856 1.09218 1.09775 1.10238 1.10543 1.12939 1.15455 1.16171 1.18505 1.20826 1.21855 1.22622 1.23451 1.24590 1.29631 1.33638 1.37267 1.37580 1.51002 1.65303 1.65769 1.69668 1.76131 1.84710 22.34312 22.40904 22.45940 22.49261 22.53503 22.56811 22.60993 22.61328 22.61902 22.63939 22.66885 22.67565 22.68914 41.48727 41.50899 41.51707 41.54907 41.56646 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 O O O O O 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 -0.254251 -0.224596 -0.246996 -0.240377 -0.272281 -0.147938 -0.406306 -0.403382 -0.358453 -0.361576 0.241590 -0.697299 -0.698828 0.022138 -0.688490 0.347867 -0.270850 -0.663949 0.229993 0.197838 0.218849 0.196588 0.214512 0.212371 0.196013 0.194567 0.236997 0.217403 0.216220 0.207809 0.220052 0.204572 0.213275 0.274000 0.245137 0.229731 0.229934 0.228506 0.239190 0.219403 0.230858 0.250159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C C C C C C C -0.254251 -0.224596 -0.246996 -0.240377 -0.272281 0.082054 0.010380 0.007717 0.049931 0.069987 0.241590 -0.055867 -0.060930 0.296138 0.016313 0.347867 0.196846 0.036472 0.00000 3.77142479e-02 1.68908699e-01 3.97619188e-01 1.81963811e+02 -6.56144412e+00 1.56503270e+02 3.73395561e+00 -3.64784604e+00 1.40410102e+02 -7.6422 -1.8069 -0.0003 0.0005 0.0006 1.6781 14.5352 20.4927 22.5219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8273 19.8913 22.4051 40.4361 60.0479 68.7061 74.6066 80.4729 89.4799 91.3072 96.3933 134.8942 142.0796 169.2041 187.7035 216.7815 227.4250 230.3248 231.5898 252.3268 262.5514 274.5522 284.1818 303.7064 314.7823 391.7156 419.0883 445.5915 471.2600 510.4575 530.5253 639.9370 661.2532 689.3383 710.8414 746.7901 750.0045 792.7127 794.3055 804.3539 829.8216 858.5255 860.1868 874.4178 909.6863 919.5779 951.8406 997.7618 1024.3822 1032.8328 1044.0210 1055.7138 1063.2468 1067.5180 1077.8789 1093.2148 1097.6936 1111.8706 1126.1805 1143.2237 1153.7843 1161.0542 1191.8802 1219.6389 1232.6285 1253.0426 1278.0503 1286.8769 1293.1645 1303.2360 1312.1648 1321.7669 1347.2650 1348.3569 1353.8178 1359.7785 1366.5564 1390.0640 1390.5532 1391.0754 1400.4376 1454.0642 1458.6195 1460.9140 1462.7304 1463.2783 1465.3536 1471.0356 1473.4702 1477.4377 1478.2039 1484.6197 1485.7350 1487.1608 1634.0424 1652.8645 2967.1950 2969.3173 2972.4619 2973.9152 2977.5363 2979.9828 2993.8392 3008.2904 3009.1823 3012.3622 3021.0517 3033.5642 3040.1964 3049.6722 3055.5447 3069.1886 3070.7460 3074.4805 3074.6707 3089.0692 3096.3230 3110.6485 3119.5669 3123.4421 3.9542 3.9621 4.4002 3.4827 3.2407 1.5891 4.8657 4.5116 3.3522 1.6930 4.3731 4.3759 3.2864 2.5467 2.5105 1.0695 1.1364 1.3238 1.2121 2.9128 3.1135 3.7706 4.3245 3.7909 3.3873 3.4131 4.2783 3.4815 3.7070 3.5072 4.7428 2.6434 5.4626 10.9048 2.1199 1.5392 1.2705 3.7362 1.5722 2.4329 2.9206 1.6344 2.0236 2.0994 1.5247 1.5778 3.0622 4.4796 1.8055 3.5591 2.3077 2.4474 1.8023 2.9260 2.5426 2.1100 2.0710 2.0827 1.8944 2.5370 2.2979 1.7827 5.1663 1.4165 1.3541 1.2083 1.1151 1.2205 1.1167 1.1735 1.3117 1.2504 1.2663 1.4871 1.5362 1.2840 1.5073 1.2347 1.2141 1.2134 1.2970 1.0782 1.0817 1.0433 1.0798 1.0564 1.0491 1.0672 1.0583 1.0420 1.0432 1.0712 1.0534 1.0806 9.1109 9.7780 1.0583 1.0554 1.0398 1.0377 1.0604 1.0593 1.0360 1.0359 1.0951 1.0958 1.0936 1.0605 1.1038 1.1006 1.0877 1.1011 1.1006 1.0994 1.0993 1.0972 1.1025 1.1000 1.1005 1.1066 0.0004 0.0009 0.0013 0.0034 0.0069 0.0044 0.0160 0.0172 0.0158 0.0083 0.0239 0.0469 0.0391 0.0430 0.0521 0.0296 0.0346 0.0414 0.0383 0.1093 0.1265 0.1675 0.2058 0.2060 0.1978 0.3086 0.4427 0.4073 0.4851 0.5384 0.7865 0.6378 1.4073 3.0531 0.6311 0.5058 0.4211 1.3833 0.5844 0.9274 1.1849 0.7098 0.8822 0.9458 0.7434 0.7861 1.6346 2.6275 1.1163 2.2369 1.4820 1.6071 1.2004 1.9646 1.7405 1.4857 1.4702 1.5170 1.4156 1.9536 1.8023 1.4159 4.3241 1.2414 1.2121 1.1178 1.0731 1.1908 1.1002 1.1743 1.3307 1.2871 1.3543 1.5929 1.6589 1.3988 1.6584 1.4057 1.3832 1.3834 1.4988 1.3431 1.3560 1.3120 1.3612 1.3327 1.3273 1.3606 1.3537 1.3401 1.3430 1.3911 1.3701 1.4081 14.3331 15.7389 5.4897 5.4828 5.4130 5.4073 5.5390 5.5425 5.4713 5.5237 5.8425 5.8584 5.8807 5.7497 6.0108 6.0308 5.9833 6.1112 6.1146 6.1230 6.1231 6.1688 6.2273 6.2711 6.3102 6.3606 0.1887 0.7711 0.3078 0.2132 0.6387 0.0879 2.6931 0.3076 0.2391 0.0806 1.2915 1.2160 2.7083 1.2537 0.5201 0.8288 0.0901 0.7914 0.4190 0.2809 0.3719 2.6930 5.3424 1.8285 26.4852 2.7430 19.5070 3.5695 4.0129 3.8404 1.4749 0.7511 1.3159 10.7602 2.2217 3.3203 18.5388 145.6714 19.1506 17.5914 24.4984 32.2438 48.3529 3.8076 3.4133 44.2007 129.7629 66.4388 4.3288 54.9306 410.4815 1.7529 24.1564 100.6785 17.5922 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