Gaussian 09 GINC-KIMIK2027 CBGUSER 000250322 EM64L-G09RevD.01 10-Feb-2018 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 332.22499999999974 0 1 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28997.inp" -scrdir="/scratch/" chk=000250322.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 000250322 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 22 25 25 25 26 26 26 17 23 18 24 23 24 9 17 10 18 8 9 11 10 12 13 14 15 27 16 28 16 29 15 30 31 32 21 22 21 23 25 22 24 26 33 34 35 36 37 38 39 40 1.4243 1.428 1.4355 1.4257 1.191 1.1911 1.426 1.2792 1.4213 1.2734 1.4197 1.4445 1.4297 1.4477 1.4302 1.383 1.385 1.3728 1.094 1.3725 1.0928 1.4199 1.0881 1.4187 1.0959 1.0905 1.0899 1.4916 1.4855 1.3427 1.5167 1.4686 1.3449 1.5141 1.4696 1.0794 1.0807 1.1005 1.1048 1.1047 1.1044 1.1003 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 9 10 8 8 9 7 7 10 5 5 7 6 6 8 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 5 2 2 6 21 21 23 22 22 24 17 17 19 18 18 20 1 1 3 2 2 4 19 19 19 35 35 36 20 20 20 38 38 39 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 27 27 16 28 28 16 29 29 15 30 30 14 31 31 13 32 32 5 21 21 6 22 22 23 25 25 24 26 26 19 33 33 20 34 34 3 19 19 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 108.2358 108.7046 124.6069 128.2199 118.1164 119.9362 121.9472 118.1099 119.6065 122.2831 116.9229 121.864 121.0651 115.3629 124.0845 120.5525 120.5264 118.729 120.738 120.7282 118.5167 120.7542 119.7761 121.2355 118.9704 120.2619 121.0225 118.7151 120.6045 120.8092 118.5859 120.6914 120.7634 118.5452 115.0108 107.3226 137.6566 124.8972 106.826 128.2768 108.048 131.4961 120.4558 108.5959 130.9753 120.4288 109.5094 121.1674 129.3198 109.5487 120.916 129.5353 118.7737 106.884 134.3423 119.0754 106.3248 134.5998 112.7199 111.5046 111.5106 107.2842 107.336 106.1325 111.5183 112.6817 111.4378 107.3358 106.2312 107.2929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 24 24 18 18 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 6 6 8 8 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 5 5 2 2 6 6 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 24 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 17 17 23 23 18 18 24 24 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 5 21 3 19 6 22 4 20 7 13 1 21 8 14 2 22 10 12 10 12 5 13 5 13 15 27 15 27 6 14 6 14 16 28 16 28 16 29 16 29 15 30 15 30 14 31 14 31 13 32 13 32 12 32 12 32 11 31 11 31 19 33 19 33 20 34 20 34 17 33 17 33 1 3 1 3 35 36 37 35 36 37 18 34 18 34 2 4 2 4 38 39 40 38 39 40 179.1743 0.1245 179.8898 -0.1694 -179.9719 0.0051 179.9004 -0.0419 132.8362 -51.5424 178.366 -2.9808 179.4894 -0.6355 -0.2244 179.8037 179.064 -1.184 -1.0641 178.6879 176.9619 1.3032 -2.9073 -178.5659 0.8131 -178.2611 -179.3201 1.6057 -179.5673 0.5529 0.6878 -179.192 0.1628 -179.4952 179.904 0.246 -175.8212 2.6186 -0.3793 178.0605 -179.6374 0.1043 0.2314 179.9732 -0.011 -179.7744 179.0444 -0.7189 0.7993 -179.2482 -179.5504 0.4022 -0.6907 179.3557 -179.1659 0.8806 -0.5128 179.2557 179.7395 -0.4919 -0.025 179.36 -178.7466 0.6384 0.0392 179.9663 -179.9849 -0.0578 -0.0791 -179.3989 179.8185 0.4987 0.1557 -179.9169 -179.7553 0.1721 -0.5432 -121.2856 120.2708 179.3439 58.6014 -59.8422 -0.0649 -179.9838 179.881 -0.0379 0.0674 -179.8618 -179.8852 0.1856 121.9767 1.1845 -119.4943 -58.0827 -178.8749 60.4463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12824 LenP2D= 40236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.00862 0.01047 0.01073 0.01173 0.01198 0.01280 0.01381 0.01415 0.01550 0.01557 0.01595 0.01679 0.01715 0.01799 0.01805 0.01822 0.01850 0.01942 0.01991 0.02015 0.02045 0.02090 0.02115 0.02124 0.02165 0.02175 0.02236 0.02266 0.03037 0.03365 0.04251 0.04813 0.07318 0.07344 0.07545 0.07604 0.14970 0.15468 0.15755 0.15991 0.15997 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16028 0.16032 0.16071 0.21582 0.21959 0.22076 0.22298 0.23357 0.23611 0.23741 0.23844 0.24129 0.24930 0.24953 0.24966 0.24997 0.24999 0.24999 0.25020 0.25225 0.26661 0.29112 0.30001 0.31165 0.32376 0.32990 0.33156 0.33175 0.33196 0.33249 0.33638 0.33675 0.34001 0.34348 0.34484 0.34749 0.34830 0.35101 0.35839 0.35891 0.36003 0.36262 0.36657 0.37279 0.37605 0.37880 0.38698 0.39133 0.39764 0.39916 0.40425 0.40735 0.41553 0.42023 0.43355 0.45848 0.47859 0.49298 0.49980 0.53845 0.55316 0.57590 0.74148 0.81024 0.96300 1.09353 RFO step: Lambda=-2.05218099D-07. 1 2 3 0.00107613 0.00000128 0.00000000 0.00000147 0.00000102 0.00000102 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.70711 2.74114 2.74454 2.75948 2.34254 2.34322 2.65902 2.44791 2.65469 2.44873 2.72988 2.74266 2.70003 2.75095 2.70282 2.66767 2.67678 2.64695 2.06733 2.64461 2.06457 2.68748 2.07021 2.68266 2.06437 2.06914 2.06990 2.79036 2.76533 2.59160 2.83079 2.82903 2.59551 2.82011 2.83080 2.05904 2.05861 2.08194 2.08962 2.08989 2.08962 2.08221 2.08984 1.86993 1.86435 2.17557 2.25539 2.07956 2.09056 2.11303 2.07600 2.08525 2.12192 2.04718 2.14474 2.08780 2.01722 2.18053 2.08542 2.10004 2.06598 2.11705 2.10073 2.06010 2.12223 2.10121 2.08844 2.09175 2.10310 2.08422 2.09584 2.11106 2.09247 2.07965 2.11067 2.09335 2.07915 2.05340 1.88667 2.34176 2.19814 1.87808 2.20696 1.88055 2.28324 2.11925 1.88251 2.28199 2.11868 1.91004 2.15157 2.22076 1.92454 2.12858 2.23007 2.12967 1.87735 2.27611 2.12162 1.87530 2.28626 1.95122 1.93068 1.92900 1.89847 1.89846 1.85300 1.93233 1.94825 1.93227 1.89689 1.85527 1.89593 3.10983 0.01619 3.13108 -0.02085 -3.13829 0.00130 3.14030 -0.00167 2.50318 -0.72826 3.00405 -0.20110 3.12591 -0.02052 -0.00495 3.13902 3.11314 -0.03530 -0.01878 3.11597 3.10618 0.05137 -0.04522 -3.10002 0.01002 -3.11582 -3.12171 0.03564 -3.13513 0.01103 0.01346 -3.12357 -0.00407 -3.12924 3.13049 0.00532 -3.07807 -0.00073 -0.02833 3.04901 -3.13100 0.00310 0.00558 3.13968 0.00690 -3.13056 3.13227 -0.00519 0.02813 -3.10690 -3.13048 0.01767 -0.01172 3.12337 -3.08894 0.04615 -0.01483 3.12267 3.13431 -0.01138 -0.00500 3.09597 -3.08736 0.01361 -0.00041 3.14079 3.13917 -0.00282 -0.00802 -3.10696 3.11474 0.01580 0.01807 -3.13504 -3.10683 0.02325 0.00791 -2.11069 2.12533 3.12848 1.00988 -1.03728 -0.00064 3.14138 3.14064 -0.00053 0.00145 -3.14057 -3.13987 0.00130 2.12866 0.01294 -2.10150 -1.01328 -3.12899 1.03975 0.00001 0.00005 -0.00006 0.00008 0.00002 -0.00001 -0.00005 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00010 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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-0.00025 0.00024 0.00004 -0.00028 0.00002 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00015 -0.00004 -0.00011 0.00007 -0.00009 0.00003 0.00034 -0.00009 -0.00024 0.00029 -0.00010 -0.00019 -0.00015 -0.00001 0.00010 -0.00007 0.00010 0.00005 0.00004 -0.00014 0.00004 -0.00004 0.00006 0.00005 -0.00077 0.00039 -0.00027 -0.00001 -0.00043 -0.00066 -0.00113 0.00091 -0.00060 -0.00017 0.00178 0.00025 -0.00004 -0.00008 -0.00007 0.00019 0.00004 0.00011 -0.00017 -0.00010 0.00021 -0.00021 0.00042 0.00000 0.00014 0.00021 -0.00007 0.00000 0.00005 0.00008 -0.00002 0.00001 0.00002 -0.00016 0.00009 -0.00009 -0.00026 -0.00016 0.00018 0.00027 0.00007 0.00005 0.00004 0.00001 -0.00002 -0.00003 -0.00010 -0.00011 -0.00006 -0.00010 0.00014 0.00009 -0.00005 0.00000 -0.00015 -0.00010 -0.00007 -0.00005 -0.00005 -0.00003 -0.00067 -0.00055 0.00075 0.00087 0.00014 0.00034 -0.00009 0.00011 0.00065 0.00052 0.00031 0.00018 -0.00041 -0.00011 -0.00011 0.00020 0.00194 0.00214 0.00203 0.00155 0.00176 0.00164 0.00043 0.00022 0.00035 0.00014 -0.00084 0.00146 -0.00077 0.00153 -0.00151 -0.00139 -0.00139 -0.00160 -0.00148 -0.00148 0.00011 0.00031 -0.00028 0.00038 -0.00004 -0.00010 -0.00026 -0.00015 0.00013 -0.00002 -0.00001 0.00013 0.00005 -0.00001 0.00002 0.00003 -0.00008 -0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00003 0.00010 -0.00001 0.00002 0.00002 -0.00003 0.00006 0.00003 0.00001 -0.00001 -0.00002 0.00010 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00000 0.00003 0.00004 0.00000 0.00003 0.00004 0.00059 -0.00020 0.00007 0.00000 -0.00007 -0.00001 0.00002 0.00000 -0.00005 0.00017 -0.00012 -0.00001 -0.00005 0.00006 -0.00002 -0.00010 0.00011 -0.00006 -0.00002 0.00008 0.00005 0.00011 -0.00017 -0.00004 0.00013 -0.00009 0.00001 0.00009 -0.00010 0.00003 0.00004 -0.00007 0.00016 -0.00009 -0.00017 0.00016 0.00004 -0.00021 0.00002 -0.00010 0.00007 -0.00001 -0.00003 0.00004 0.00012 0.00005 -0.00016 0.00005 -0.00003 -0.00002 0.00022 -0.00009 -0.00012 0.00019 -0.00012 -0.00007 -0.00010 0.00003 0.00011 -0.00012 0.00005 0.00003 0.00007 -0.00010 0.00007 -0.00008 0.00003 0.00001 -0.00068 0.00103 -0.00109 -0.00053 -0.00044 -0.00068 -0.00117 0.00094 0.00061 0.00066 0.00169 -0.00057 -0.00008 -0.00016 -0.00007 0.00022 -0.00002 0.00000 -0.00014 -0.00012 0.00010 0.00003 0.00022 0.00015 0.00011 0.00013 -0.00001 0.00001 0.00001 0.00008 -0.00002 0.00005 -0.00006 -0.00008 -0.00003 -0.00005 -0.00007 -0.00016 -0.00001 -0.00010 0.00010 0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00008 0.00006 0.00010 0.00008 -0.00005 -0.00002 0.00003 0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00120 -0.00097 0.00089 0.00113 0.00014 0.00035 -0.00011 0.00011 0.00085 0.00060 0.00036 0.00010 -0.00021 0.00042 0.00023 0.00086 0.00203 0.00223 0.00211 0.00148 0.00169 0.00157 0.00045 0.00022 0.00037 0.00014 -0.00087 0.00152 -0.00080 0.00159 -0.00155 -0.00142 -0.00142 -0.00164 -0.00151 -0.00151 2.70721 2.74145 2.74427 2.75986 2.34250 2.34312 2.65876 2.44776 2.65482 2.44870 2.72987 2.74279 2.70008 2.75095 2.70284 2.66770 2.67669 2.64694 2.06732 2.64467 2.06456 2.68749 2.07024 2.68276 2.06436 2.06917 2.06991 2.79033 2.76540 2.59163 2.83081 2.82902 2.59550 2.82021 2.83079 2.05908 2.05864 2.08197 2.08966 2.08990 2.08965 2.08224 2.08985 1.86996 1.86438 2.17616 2.25519 2.07963 2.09056 2.11296 2.07599 2.08526 2.12191 2.04712 2.14491 2.08769 2.01722 2.18048 2.08548 2.10002 2.06589 2.11716 2.10067 2.06008 2.12231 2.10126 2.08855 2.09158 2.10306 2.08435 2.09575 2.11107 2.09256 2.07954 2.11070 2.09339 2.07908 2.05356 1.88658 2.34159 2.19830 1.87812 2.20676 1.88056 2.28315 2.11932 1.88250 2.28196 2.11872 1.91017 2.15161 2.22060 1.92459 2.12855 2.23005 2.12989 1.87726 2.27599 2.12182 1.87518 2.28619 1.95112 1.93070 1.92912 1.89835 1.89852 1.85302 1.93240 1.94815 1.93233 1.89681 1.85531 1.89594 3.10916 0.01722 3.12999 -0.02139 -3.13872 0.00062 3.13913 -0.00073 2.50379 -0.72760 3.00574 -0.20167 3.12583 -0.02068 -0.00502 3.13924 3.11312 -0.03530 -0.01892 3.11585 3.10628 0.05141 -0.04500 -3.09987 0.01012 -3.11569 -3.12173 0.03564 -3.13512 0.01110 0.01344 -3.12352 -0.00413 -3.12931 3.13045 0.00527 -3.07814 -0.00088 -0.02834 3.04891 -3.13090 0.00317 0.00560 3.13966 0.00689 -3.13058 3.13224 -0.00523 0.02822 -3.10684 -3.13038 0.01775 -0.01177 3.12335 -3.08891 0.04621 -0.01488 3.12262 3.13429 -0.01140 -0.00620 3.09501 -3.08647 0.01474 -0.00027 3.14114 3.13906 -0.00272 -0.00718 -3.10636 3.11509 0.01591 0.01786 -3.13462 -3.10660 0.02411 0.00994 -2.10846 2.12745 3.12997 1.01157 -1.03571 -0.00019 -3.14159 3.14101 -0.00039 0.00058 -3.13905 -3.14067 0.00289 2.12711 0.01152 -2.10292 -1.01492 -3.13051 1.03824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.005399 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.015628e-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 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 22 25 25 25 26 26 26 17 23 18 24 23 24 9 17 10 18 8 9 11 10 12 13 14 15 27 16 28 16 29 15 30 31 32 21 22 21 23 25 22 24 26 33 34 35 36 37 38 39 40 1.4325 1.4505 1.4524 1.4603 1.2396 1.24 1.4071 1.2954 1.4048 1.2958 1.4446 1.4514 1.4288 1.4557 1.4303 1.4117 1.4165 1.4007 1.094 1.3995 1.0925 1.4222 1.0955 1.4196 1.0924 1.0949 1.0953 1.4766 1.4634 1.3714 1.498 1.4971 1.3735 1.4923 1.498 1.0896 1.0894 1.1017 1.1058 1.1059 1.1058 1.1019 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 17 18 9 10 8 8 9 7 7 10 5 5 7 6 6 8 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 5 2 2 6 21 21 23 22 22 24 17 17 19 18 18 20 1 1 3 2 2 4 19 19 19 35 35 36 20 20 20 38 38 39 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 27 27 16 28 28 16 29 29 15 30 30 14 31 31 13 32 32 5 21 21 6 22 22 23 25 25 24 26 26 19 33 33 20 34 34 3 19 19 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 107.139 106.8191 124.6511 129.2245 119.1499 119.78 121.0677 118.9462 119.4758 121.5768 117.2945 122.8846 119.6222 115.5785 124.9349 119.486 120.3233 118.3722 121.2982 120.3627 118.0353 121.5951 120.3902 119.6589 119.8487 120.4987 119.4171 120.0828 120.955 119.8897 119.1549 120.9322 119.9401 119.1266 117.6512 108.0983 134.1732 125.9441 107.606 126.4498 107.7473 130.8203 121.4238 107.86 130.7486 121.3914 109.4373 123.2756 127.2402 110.2679 121.9585 127.7736 122.021 107.5644 130.4114 121.5602 107.4468 130.993 111.7964 110.6195 110.5237 108.7743 108.774 106.1688 110.7144 111.6267 110.7106 108.684 106.2993 108.6288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 17 17 24 24 18 18 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 6 6 8 8 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 5 5 2 2 6 6 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 17 17 23 23 18 18 24 24 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 5 21 3 19 6 22 4 20 7 13 1 21 8 14 2 22 10 12 10 12 5 13 5 13 15 27 15 27 6 14 6 14 16 28 16 28 16 29 16 29 15 30 15 30 14 31 14 31 13 32 13 32 12 32 12 32 11 31 11 31 19 33 19 33 20 34 20 34 17 33 17 33 1 3 1 3 35 36 37 35 36 37 18 34 18 34 2 4 2 4 38 39 40 38 39 178.1802 0.9275 179.3978 -1.1949 -179.8107 0.0743 179.926 -0.0958 143.4219 -41.7261 172.1197 -11.5223 179.1014 -1.176 -0.2835 179.8528 178.3699 -2.0224 -1.0758 178.5318 177.9709 2.9435 -2.5908 -177.6181 0.5739 -178.5233 -178.8609 2.0418 -179.6296 0.6317 0.7714 -178.9673 -0.2331 -179.2921 179.3638 0.3049 -176.3602 -0.0417 -1.6232 174.6953 -179.3928 0.1777 0.3197 179.8903 0.3954 -179.3679 179.4659 -0.2975 1.612 -178.0125 -179.3632 1.0124 -0.6715 178.9559 -176.983 2.6444 -0.8495 178.9155 179.5828 -0.6522 -0.2864 177.3863 -176.8928 0.7799 -0.0233 179.9539 179.861 -0.1618 -0.4598 -178.0156 178.4614 0.9055 1.0351 -179.6248 -178.0081 1.3319 0.453 -120.9338 121.7726 179.2489 57.8621 -59.4315 -0.0369 -180.0125 179.9453 -0.0302 0.0832 -179.9414 -179.9011 0.0744 121.9632 0.7416 -120.4071 -58.0566 -179.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.850640 0.000000 2.257206 11.962757 0.000000 11.897077 2.258767 13.964082 0.000000 2.281586 7.775852 4.506455 9.905351 0.000000 8.351623 2.402870 10.499890 4.603740 6.138765 0.000000 4.642371 5.360594 6.828743 7.535540 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AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.092947 0.000000 2.355330 12.338426 0.000000 12.314258 2.359085 14.540033 0.000000 2.335074 7.877341 4.639179 10.152689 0.000000 8.466137 2.449054 10.701669 4.726038 6.157310 0.000000 4.737658 5.465548 7.016208 7.774570 2.441169 3.746015 0.000000 6.078674 4.472030 8.317405 6.830181 3.761635 2.420439 1.444591 0.000000 3.671355 6.846225 5.888325 9.178628 1.407095 4.917209 1.451356 2.497155 0.000000 7.222119 3.037942 9.482699 5.390151 4.939421 1.404802 2.498327 1.455743 3.822937 0.000000 4.823591 5.379795 7.086079 7.527039 2.834605 4.261539 1.428794 2.485675 2.507616 2.859091 0.000000 6.496198 5.209457 8.618921 7.529083 4.261044 2.811680 2.483112 1.430271 2.855747 2.519010 3.787299 0.000000 4.365650 7.311845 6.350436 9.670602 2.475827 5.087900 2.474803 2.853696 1.411673 4.309311 3.786351 2.455018 0.000000 7.240384 2.941121 9.494122 5.082354 5.109898 2.501781 2.852322 2.481038 4.303459 1.416489 2.454142 3.798752 5.145136 0.000000 6.166204 4.298838 8.388109 6.294031 4.235297 3.780435 2.454439 2.853845 3.786272 2.462276 1.400703 4.283753 4.929155 1.419603 0.000000 5.776644 6.598999 7.751991 8.926005 3.765110 4.211136 2.848928 2.455140 2.458981 3.794850 4.277378 1.399469 1.422153 4.935920 5.120814 0.000000 1.432540 9.007861 3.500968 11.284247 1.295378 7.233010 3.591350 4.832349 2.393875 6.062001 3.985196 5.145246 3.020572 6.265290 5.370375 4.412122 0.000000 9.650054 1.452350 11.891361 3.519252 7.357444 1.295810 4.920706 3.675024 6.165664 2.440253 5.217409 4.085865 6.383346 3.039528 4.451046 5.483091 8.450895 0.000000 2.378978 10.928105 2.487615 13.194322 3.602233 9.072278 5.669143 6.745542 4.426592 8.011725 6.126024 6.803199 4.568690 8.300978 7.457432 5.850038 2.325701 10.296613 0.000000 11.974788 2.380366 14.207126 2.488437 9.685552 3.573678 7.248211 5.988384 8.483958 4.760670 7.470998 6.230189 8.618918 5.140138 6.551004 7.595303 10.771176 2.328167 12.568260 0.000000 2.355147 9.632613 3.529718 11.922651 2.554224 7.719569 4.390980 5.398859 3.133801 6.691298 5.005179 5.435366 3.254860 7.070600 6.336284 4.523399 1.476596 8.954458 1.371418 11.225107 0.000000 10.925638 2.352955 13.144408 3.531057 8.617013 2.464485 6.210439 4.863990 7.350633 3.802105 6.635579 4.940575 7.366150 4.502825 5.913556 6.280661 9.672685 1.463352 11.428249 1.373487 10.070526 0.000000 1.450548 11.231638 1.239618 13.465183 3.531955 9.525036 5.879037 7.139419 4.710614 8.338678 6.070492 7.402254 5.146201 8.434577 7.406494 6.538775 2.319692 10.729154 1.497992 13.042354 2.318878 11.957081 0.000000 11.547220 1.460252 13.787150 1.239979 9.321766 3.596253 6.898505 5.831056 8.255766 4.433598 6.838835 6.407327 8.633859 4.394932 5.729964 7.806730 10.444329 2.338583 12.328882 1.492339 11.024145 2.317499 12.672717 0.000000 3.801797 12.077704 3.100223 14.327508 5.054003 10.180654 6.972854 7.936768 5.740965 9.204969 7.487113 7.859940 5.690206 9.559710 8.780313 6.842640 3.801299 11.395302 1.497059 13.613798 2.608858 12.455070 2.612196 13.442355 0.000000 13.446218 3.805914 15.669622 3.104985 11.150458 5.006155 8.718922 7.426355 9.922284 6.242098 8.968793 7.548943 9.976796 6.631585 8.038166 8.876871 12.222690 3.802292 13.976818 1.497996 12.629154 2.610836 14.495005 2.607671 14.981960 0.000000 4.057212 6.393206 6.266051 8.465260 2.455726 5.354857 2.173429 3.466971 2.712458 3.952931 1.093985 4.653581 4.115341 3.452187 2.179646 4.899403 3.486017 6.301219 5.619992 8.536789 4.665325 7.725816 5.347423 7.845438 7.024689 10.034669 0.000000 7.584366 4.870242 9.685447 7.085171 5.353113 2.429138 3.461741 2.169832 3.948137 2.720092 4.652170 1.092521 3.453969 4.127570 4.904866 2.180410 6.224405 3.566806 7.801930 5.502059 6.438079 4.155464 8.463286 5.898179 8.786787 6.727101 5.598570 0.000000 4.082928 8.402436 5.820183 10.760853 2.727435 6.152445 3.467704 3.947809 2.173357 5.403367 4.673835 3.441024 1.095508 6.213751 5.904866 2.184836 2.853719 7.447982 4.011642 9.657568 2.841880 8.380900 4.656223 9.714776 5.043232 10.989893 4.819012 4.354282 0.000000 8.255418 2.206902 10.489312 4.114170 6.173470 2.764751 3.944700 3.471244 5.395812 2.172527 3.439588 4.685888 6.212937 1.092419 2.182506 5.911611 7.322581 2.805699 9.340624 4.562257 8.126189 4.203072 9.454674 3.584865 10.584139 6.010352 4.351565 4.832586 7.288925 0.000000 6.547777 4.706278 8.678629 6.413314 4.876436 4.669833 3.446798 3.948686 4.670335 3.446288 2.165513 5.378523 5.904272 2.174554 1.094944 6.189842 5.947648 5.146848 7.999557 7.059793 6.988199 6.599068 7.799479 6.050664 9.330103 8.510873 2.514711 5.982156 6.829826 2.500654 0.000000 6.465516 7.296850 8.276934 9.568486 4.647288 4.853659 3.943910 3.448098 3.442991 4.680968 5.372128 2.165273 2.176862 5.913748 6.191004 1.095342 5.125518 6.061648 6.273489 8.009575 5.025388 6.651437 7.083077 8.399623 7.107093 9.186125 5.975580 2.518656 2.500944 6.840394 7.267324 0.000000 3.392603 9.216582 4.568105 11.508836 2.977162 7.205151 4.244913 5.007223 3.059937 6.314275 5.071794 4.855128 2.867542 6.860179 6.323627 3.918465 2.265625 8.437344 2.208298 10.649865 1.089598 9.461336 3.383610 10.557644 3.021136 12.009699 4.957428 5.776903 2.527751 7.904512 7.083561 4.325965 0.000000 11.067137 3.387659 13.247139 4.572292 8.759468 2.812306 6.437301 5.015651 7.422157 4.217084 7.071378 4.774710 7.228730 5.164601 6.531616 6.010784 9.758312 2.239574 11.414334 2.214998 10.048942 1.089372 12.036088 3.383425 12.377421 3.030967 8.163659 3.830619 8.177152 5.043204 7.322318 6.208430 9.367598 0.000000 4.537255 11.880695 4.171072 14.122429 5.355943 9.917300 6.988576 7.786767 5.789047 9.055823 7.644387 7.569754 5.551072 9.531420 8.893261 6.539558 4.210064 11.119539 2.163281 13.272590 2.802668 12.091686 3.537820 13.196430 1.101713 14.592527 7.326981 8.415056 4.921319 10.545589 9.524886 6.697699 2.794846 11.948330 0.000000 4.175792 12.513548 3.105109 14.704193 5.615851 10.752848 7.521029 8.543942 6.397727 9.728788 7.871354 8.594856 6.517064 9.961473 9.108456 7.679174 4.367235 11.926320 2.151716 14.131687 3.316221 13.027548 2.900519 13.879026 1.105780 15.510084 7.331167 9.531654 5.972890 10.945551 9.558428 8.019340 3.775289 13.012650 1.794627 0.000000 4.199939 12.923052 3.110470 15.205125 5.648973 10.954323 7.699227 8.666991 6.381111 9.989767 8.254530 8.510953 6.224620 10.382378 9.591331 7.391957 4.382460 12.197387 2.150620 14.431084 3.319232 13.238601 2.909731 14.295537 1.105924 15.795961 7.761889 9.434609 5.434872 11.429525 10.149726 7.562533 3.788205 13.118287 1.794741 1.768305 0.000000 13.934890 4.194203 16.115126 3.108084 11.679257 5.606312 9.250115 8.000206 10.479647 6.776335 9.425902 8.187887 10.587130 7.059370 8.439074 9.523439 12.715014 4.382542 14.401482 2.153727 13.075406 3.324418 14.946998 2.899713 15.363499 1.105777 10.473948 7.400843 11.613006 6.368717 8.842909 9.861664 12.438541 3.797468 14.951768 15.832349 16.223571 0.000000 13.709835 4.537274 15.909772 4.174757 11.400891 5.261642 9.006359 7.640418 10.109485 6.599186 9.416162 7.555140 10.009349 7.188574 8.608093 8.811609 12.434769 4.200852 14.112859 2.162116 12.755367 2.800705 14.711141 3.531506 15.064439 1.101856 10.501718 6.631975 10.973410 6.696274 9.182709 8.990652 12.074538 2.802021 14.616420 15.643831 15.845864 1.793727 0.000000 13.985519 4.198329 16.253472 3.127193 11.682012 5.601307 9.251473 7.999401 10.488670 6.772691 9.422926 8.185199 10.591167 7.052639 8.431403 9.520541 12.808706 4.379132 14.661366 2.153772 13.311084 3.316933 15.098039 2.909979 15.727029 1.105898 10.468554 7.393094 11.608590 6.358598 8.829981 9.851743 12.746299 3.784376 15.387047 16.265090 16.520796 1.769792 1.793205 0.000000 0.7228815 0.0647368 0.0613347 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= 262 263 265 265 268 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12747 LenP2D= 39930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.86D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 261 261 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.91658205049 -1179.06053139590 -0.143949345411 -1179.21761238914 -0.157080993236 -1178.25051267753 0.967099711610 -1179.31233764167 -1.061824964140 -1179.38709452283 -0.074756881160 -1179.40075374997 -0.013659227146 -1179.40173267470 -0.000978924727 -1179.40174149285 -0.000008818147 -1179.40175840320 -0.000016910352 -1179.40178743235 -0.000029029149 -1179.40178502482 0.000002407533 -1179.40178825971 -0.000003234895 -1179.40178815426 0.000000105454 -1179.40178834833 -0.000000194078 -1179.40178835215 -0.000000003816 -1179.40178835250 -0.000000000348 -1179.40178835263 -0.000000000131 -1179.40178835259 0.000000000036 -1179.40178835 19 1.175025713585e+03 -6.781560924880e+03 2.411834293895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85467856e-01 -1.32282638e+00 -2.64525918e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007114961 0.004903020 0.000971822 0.015471767 0.001639980 0.002867407 0.073533911 -0.001540256 0.033024471 -0.047985608 -0.007708587 0.063907109 -0.024551115 -0.000498351 -0.003548206 0.024619017 0.003081773 -0.008090625 0.010562144 0.003322988 0.003575211 -0.010172553 -0.001130313 -0.004984500 0.014784970 0.000693170 0.021569462 -0.012849847 -0.000827276 -0.024917749 0.022033999 0.002332185 -0.006062452 -0.021550164 -0.002424445 0.004544676 -0.001435173 -0.001327669 -0.015129548 -0.003359702 -0.001198502 0.024285869 -0.015459678 -0.001888929 0.009031429 0.014761528 0.001668703 -0.009411817 0.014163858 -0.002461215 0.000390703 -0.022982388 -0.002439594 -0.002133355 0.020282489 0.005056728 0.014046923 -0.011168662 -0.002062888 0.021988613 -0.028557371 0.014608043 0.001984653 0.031076732 0.003461883 -0.001714963 -0.060689148 -0.004198344 -0.033795972 0.030375415 0.005733995 -0.065069491 0.010346982 -0.014342469 -0.008882098 -0.018195486 -0.001763576 -0.005700762 0.000911477 0.000085990 -0.001285307 -0.000949370 -0.000145574 0.001903172 0.005138167 0.001779799 -0.000345872 0.002263526 0.000374819 -0.003674138 0.000818704 0.000254157 0.002873572 -0.000931125 0.000224986 -0.003679341 -0.002306548 -0.005266861 -0.005682199 -0.001485583 0.000042615 -0.006093567 -0.001971404 -0.000035183 -0.000998465 0.000818352 0.000600194 0.001665901 0.001139543 0.001348717 0.000986540 -0.000199912 -0.000753937 0.001726969 0.001244088 0.000187373 -0.001877745 -0.000430872 0.000612851 0.001733667 0.073533911 0.016782332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.42094130063 -1179.42096225426 -0.000020953621 -1179.42096038411 0.000001870150 -1179.42096255000 -0.000002165896 -1179.42096260081 -0.000000050805 -1179.42096263047 -0.000000029663 -1179.42096263360 -0.000000003133 -1179.42096263386 -0.000000000262 -1179.42096263387 -0.000000000008 -1179.42096263391 -0.000000000037 -1179.42096263 10 1.173923675694e+03 -6.741328448678e+03 2.392278290232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828219 -18.825717 -18.787631 -18.785525 -14.032590 -14.027622 -10.047361 -10.044562 -10.028882 -10.018981 -9.968685 -9.967661 -9.963194 -9.958556 -9.955487 -9.947804 -9.935928 -9.935692 -9.928204 -9.926136 -9.925085 -9.922141 -9.921721 -9.921215 -9.919751 -9.918191 -1.034354 -1.025930 -0.973827 -0.968773 -0.887459 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80.067828 80.067644 105.846768 105.846973 105.841191 105.840997 1.173923675694D+03 PT4407S 2018-02-10T16:39:35.000+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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.214876 -0.291916 -0.121603 -0.124607 0.024788 0.009591 0.232058 0.187706 0.133179 0.039925 -0.409048 -0.409916 -0.418508 -0.306732 -0.236641 -0.220213 0.038460 0.098589 0.282934 0.285034 -0.401181 -0.424065 0.065396 0.084558 -0.792712 -0.791514 0.279334 0.282000 0.258614 0.313063 0.240170 0.235045 0.294750 0.288862 0.237501 0.256537 0.255732 0.251506 0.236417 0.251785 0.00000 -14.02762 -10.04736 -10.04456 -10.02888 -10.01898 -9.96869 -9.96766 -9.96319 -9.95856 -9.95549 -9.94780 -9.93593 -9.93569 -9.92820 -9.92614 -9.92508 -9.92214 -9.92172 -9.92121 -9.91975 -9.91819 -1.03435 -1.02593 -0.97383 -0.96877 -0.88746 -0.87711 -0.80550 -0.78392 -0.77833 -0.76086 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22.68548 22.69107 22.70183 22.70505 22.74960 22.78296 31.53650 31.53824 41.49775 41.50384 41.52055 41.52382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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0.24190 0.50359 0.24440 0.50870 0.25883 0.50350 0.24423 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.217192 -0.292648 -0.161441 -0.164474 0.028669 -0.007461 0.237428 0.195653 0.101387 0.041542 -0.408366 -0.406666 -0.384094 -0.308486 -0.226774 -0.228783 0.054169 0.126818 0.268329 0.276853 -0.398657 -0.418339 0.082703 0.093727 -0.773878 -0.772078 0.283522 0.283809 0.257902 0.306726 0.237901 0.232634 0.294263 0.283860 0.233191 0.256286 0.255213 0.252013 0.232470 0.252268 0.00000 -7.35609078e-01 -1.25310793e+00 -2.72481591e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8697 -3.1851 -6.9258 7.8490 -158.9655 -148.3776 -145.9758 -16.7927 1.1930 1.6807 -7.8592 2.7287 5.1305 -16.7927 1.1930 1.6807 -195.3506 28.0327 -97.6833 52.4936 -91.4379 -353.7068 65.5762 15.7265 -28.2063 -6.0268 -20218.4152 -551.4533 -1564.8578 -260.8370 650.9306 232.0470 -72.2539 487.2902 -65.4671 -3124.8553 -3910.1704 -385.7465 68.1966 77.0841 53.6935 0 -1179.4209626 5.48E-9 3.453E-5 -5.8431271,2.0287178,3.8144093,-12.4849646,0.8869607,1.2495394 C01 [X(C20H14N2O4)] -0.7356091 -1.2531079 -2.7248159 @ -0.000048972 -0.000050669 0.000058489 0.000102094 -0.000011687 -0.000069709 0.000024206 0.000010525 -0.000016444 0.000002853 -0.000023780 -0.000013764 -0.000016438 -0.000054470 -0.000077749 0.000023589 0.000007753 -0.000061027 -0.000021977 -0.000008987 -0.000006189 -0.000000461 0.000010826 0.000001072 0.000027957 -0.000021565 0.000065175 0.000031779 -0.000005648 0.000022420 -0.000035444 0.000006038 0.000014929 0.000017667 -0.000001338 -0.000004439 -0.000027357 -0.000000230 -0.000003160 0.000008970 0.000005016 -0.000021881 0.000016090 0.000001478 -0.000017707 0.000010214 0.000007258 0.000024200 0.000000029 0.000158353 -0.000106716 -0.000055288 -0.000006192 0.000095283 0.000041506 0.000036029 -0.000005627 -0.000003714 -0.000013684 0.000016162 -0.000049167 -0.000036020 0.000074752 0.000024529 -0.000020235 -0.000016037 0.000021269 -0.000066008 -0.000019129 -0.000115088 0.000071009 -0.000010682 0.000025992 0.000011446 -0.000012267 -0.000020163 0.000003186 0.000011335 0.000002301 0.000000005 -0.000003968 -0.000002104 -0.000004709 0.000001257 -0.000009827 0.000003099 -0.000003179 -0.000001412 -0.000000603 0.000004855 -0.000003929 0.000000343 -0.000004037 0.000003876 0.000000814 0.000006649 0.000011408 -0.000003619 0.000025585 0.000006646 0.000003190 0.000017275 -0.000005857 0.000016753 0.000005327 -0.000018117 -0.000006201 0.000003231 0.000001864 -0.000004937 0.000025819 0.000008952 -0.000005227 -0.000014044 0.000012672 0.000008326 0.000005040 0.000008852 -0.000015639 0.000008899 332.22499999999974 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000250322 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17261.inp" -scrdir="/scratch/" chk=000250322-Freq.chk nprocshared=4 mem=3GB #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 000250322 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000042 0.019356 0.004925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1995.7055110821 288 680 288 90 90 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 40 40 40 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 0 332.22499999999974 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.092947 0.000000 2.355330 12.338427 0.000000 12.314259 2.359085 14.540034 0.000000 2.335074 7.877341 4.639180 10.152689 0.000000 8.466137 2.449054 10.701670 4.726038 6.157310 0.000000 4.737658 5.465549 7.016208 7.774570 2.441168 3.746015 0.000000 6.078674 4.472030 8.317405 6.830181 3.761635 2.420439 1.444591 0.000000 3.671355 6.846225 5.888325 9.178628 1.407094 4.917210 1.451355 2.497156 0.000000 7.222120 3.037942 9.482699 5.390151 4.939421 1.404801 2.498328 1.455743 3.822937 0.000000 4.823591 5.379795 7.086079 7.527039 2.834604 4.261539 1.428794 2.485675 2.507616 2.859092 0.000000 6.496197 5.209457 8.618921 7.529083 4.261043 2.811681 2.483112 1.430270 2.855747 2.519010 3.787299 0.000000 4.365650 7.311845 6.350437 9.670603 2.475827 5.087901 2.474803 2.853697 1.411673 4.309312 3.786351 2.455018 0.000000 7.240384 2.941122 9.494123 5.082354 5.109897 2.501781 2.852323 2.481038 4.303459 1.416489 2.454142 3.798752 5.145137 0.000000 6.166204 4.298838 8.388110 6.294031 4.235297 3.780434 2.454439 2.853845 3.786272 2.462277 1.400704 4.283752 4.929156 1.419603 0.000000 5.776644 6.598999 7.751991 8.926005 3.765110 4.211136 2.848927 2.455140 2.458981 3.794849 4.277378 1.399468 1.422153 4.935919 5.120814 0.000000 1.432539 9.007861 3.500968 11.284247 1.295379 7.233010 3.591350 4.832349 2.393875 6.062001 3.985196 5.145246 3.020572 6.265290 5.370375 4.412122 0.000000 9.650054 1.452351 11.891361 3.519252 7.357444 1.295810 4.920707 3.675025 6.165664 2.440253 5.217410 4.085865 6.383347 3.039528 4.451046 5.483091 8.450896 0.000000 2.378978 10.928105 2.487616 13.194322 3.602234 9.072278 5.669143 6.745541 4.426592 8.011725 6.126023 6.803199 4.568689 8.300978 7.457432 5.850038 2.325701 10.296613 0.000000 11.974788 2.380366 14.207127 2.488437 9.685552 3.573679 7.248212 5.988385 8.483959 4.760670 7.470998 6.230190 8.618919 5.140138 6.551004 7.595303 10.771176 2.328167 12.568260 0.000000 2.355147 9.632614 3.529718 11.922652 2.554225 7.719570 4.390979 5.398859 3.133802 6.691299 5.005179 5.435366 3.254860 7.070600 6.336285 4.523399 1.476596 8.954459 1.371418 11.225108 0.000000 10.925638 2.352955 13.144408 3.531056 8.617012 2.464485 6.210440 4.863990 7.350633 3.802105 6.635579 4.940575 7.366151 4.502825 5.913556 6.280661 9.672685 1.463351 11.428249 1.373487 10.070526 0.000000 1.450547 11.231638 1.239619 13.465183 3.531956 9.525036 5.879036 7.139419 4.710613 8.338678 6.070491 7.402254 5.146200 8.434577 7.406494 6.538775 2.319692 10.729154 1.497992 13.042354 2.318878 11.957080 0.000000 11.547220 1.460252 13.787151 1.239979 9.321766 3.596253 6.898506 5.831056 8.255767 4.433598 6.838836 6.407327 8.633860 4.394932 5.729964 7.806729 10.444329 2.338583 12.328882 1.492339 11.024145 2.317499 12.672717 0.000000 3.801797 12.077704 3.100224 14.327508 5.054004 10.180654 6.972854 7.936768 5.740965 9.204969 7.487113 7.859939 5.690206 9.559710 8.780313 6.842639 3.801299 11.395302 1.497060 13.613799 2.608858 12.455070 2.612197 13.442355 0.000000 13.446218 3.805914 15.669622 3.104986 11.150457 5.006155 8.718922 7.426355 9.922285 6.242098 8.968793 7.548943 9.976796 6.631586 8.038166 8.876871 12.222690 3.802291 13.976818 1.497996 12.629154 2.610835 14.495005 2.607671 14.981960 0.000000 4.057212 6.393206 6.266052 8.465260 2.455725 5.354856 2.173429 3.466970 2.712458 3.952931 1.093984 4.653581 4.115341 3.452186 2.179646 4.899402 3.486017 6.301218 5.619992 8.536789 4.665325 7.725815 5.347423 7.845438 7.024689 10.034668 0.000000 7.584366 4.870242 9.685447 7.085171 5.353111 2.429138 3.461740 2.169831 3.948137 2.720091 4.652170 1.092521 3.453969 4.127570 4.904865 2.180409 6.224404 3.566806 7.801929 5.502059 6.438078 4.155465 8.463285 5.898179 8.786786 6.727101 5.598569 0.000000 4.082928 8.402436 5.820183 10.760854 2.727435 6.152446 3.467704 3.947809 2.173357 5.403367 4.673835 3.441024 1.095508 6.213751 5.904867 2.184836 2.853720 7.447983 4.011642 9.657569 2.841880 8.380900 4.656224 9.714776 5.043232 10.989893 4.819012 4.354281 0.000000 8.255419 2.206902 10.489313 4.114171 6.173469 2.764751 3.944700 3.471244 5.395812 2.172527 3.439589 4.685888 6.212937 1.092419 2.182506 5.911611 7.322581 2.805700 9.340624 4.562257 8.126190 4.203072 9.454674 3.584866 10.584139 6.010353 4.351565 4.832585 7.288926 0.000000 6.547777 4.706278 8.678630 6.413314 4.876436 4.669833 3.446798 3.948686 4.670336 3.446288 2.165514 5.378523 5.904273 2.174554 1.094944 6.189842 5.947649 5.146848 7.999557 7.059793 6.988199 6.599067 7.799479 6.050664 9.330104 8.510873 2.514712 5.982155 6.829827 2.500654 0.000000 6.465517 7.296851 8.276935 9.568487 4.647288 4.853659 3.943911 3.448099 3.442991 4.680968 5.372128 2.165273 2.176863 5.913749 6.191004 1.095343 5.125519 6.061648 6.273489 8.009576 5.025389 6.651437 7.083078 8.399623 7.107093 9.186125 5.975580 2.518656 2.500944 6.840394 7.267324 0.000000 3.392603 9.216582 4.568106 11.508836 2.977162 7.205150 4.244912 5.007223 3.059936 6.314275 5.071793 4.855127 2.867541 6.860178 6.323627 3.918464 2.265625 8.437344 2.208298 10.649866 1.089598 9.461335 3.383610 10.557644 3.021136 12.009699 4.957428 5.776902 2.527751 7.904512 7.083561 4.325964 0.000000 11.067137 3.387659 13.247139 4.572292 8.759468 2.812306 6.437301 5.015651 7.422157 4.217084 7.071378 4.774710 7.228730 5.164602 6.531616 6.010783 9.758312 2.239574 11.414334 2.214999 10.048942 1.089372 12.036088 3.383425 12.377421 3.030968 8.163659 3.830619 8.177152 5.043204 7.322318 6.208429 9.367597 0.000000 4.537255 11.880695 4.171072 14.122429 5.355944 9.917300 6.988576 7.786767 5.789047 9.055823 7.644387 7.569754 5.551072 9.531420 8.893261 6.539558 4.210064 11.119539 2.163281 13.272591 2.802668 12.091686 3.537820 13.196430 1.101712 14.592527 7.326981 8.415055 4.921319 10.545589 9.524886 6.697699 2.794846 11.948329 0.000000 4.175792 12.513549 3.105109 14.704193 5.615852 10.752848 7.521029 8.543942 6.397727 9.728788 7.871354 8.594856 6.517064 9.961473 9.108457 7.679174 4.367235 11.926320 2.151717 14.131688 3.316221 13.027548 2.900519 13.879026 1.105781 15.510084 7.331167 9.531654 5.972891 10.945551 9.558428 8.019340 3.775289 13.012650 1.794628 0.000000 4.199938 12.923052 3.110469 15.205125 5.648973 10.954323 7.699226 8.666990 6.381111 9.989767 8.254530 8.510952 6.224620 10.382378 9.591330 7.391957 4.382459 12.197387 2.150619 14.431084 3.319232 13.238601 2.909731 14.295536 1.105924 15.795961 7.761888 9.434608 5.434872 11.429525 10.149726 7.562533 3.788205 13.118286 1.794741 1.768305 0.000000 13.934890 4.194203 16.115127 3.108085 11.679257 5.606312 9.250116 8.000206 10.479648 6.776335 9.425903 8.187888 10.587131 7.059370 8.439074 9.523439 12.715015 4.382542 14.401482 2.153727 13.075407 3.324418 14.946998 2.899713 15.363498 1.105776 10.473948 7.400843 11.613006 6.368718 8.842909 9.861664 12.438541 3.797468 14.951768 15.832350 16.223571 0.000000 13.709835 4.537274 15.909772 4.174757 11.400890 5.261642 9.006359 7.640418 10.109485 6.599185 9.416162 7.555140 10.009350 7.188574 8.608093 8.811609 12.434769 4.200852 14.112859 2.162116 12.755367 2.800705 14.711141 3.531505 15.064439 1.101855 10.501718 6.631976 10.973410 6.696274 9.182709 8.990652 12.074537 2.802022 14.616420 15.643831 15.845864 1.793726 0.000000 13.985520 4.198329 16.253473 3.127193 11.682012 5.601307 9.251473 7.999401 10.488670 6.772692 9.422927 8.185199 10.591168 7.052639 8.431403 9.520541 12.808707 4.379132 14.661366 2.153772 13.311084 3.316933 15.098040 2.909979 15.727030 1.105899 10.468554 7.393095 11.608590 6.358598 8.829980 9.851744 12.746299 3.784377 15.387048 16.265090 16.520796 1.769792 1.793205 0.000000 C20H14N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:25,26,16,15,11,12,13,14,21,22,19,20,7,8,9,10,17,18,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:40OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;;;s17s19;s18s20;s1s3s19;s2s4s20;s19;s20;s11;s12;s13;s14;s15;s16;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7228815 0.0647368 0.0613347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12747 LenP2D= 39930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.86D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 261 262 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.94285290791 -1179.06543908454 -0.122586176630 -1179.18152306589 -0.116083981349 -1178.21399676004 0.967526305849 -1179.34352577658 -1.129529016535 -1179.37496575474 -0.031439978164 -1179.41719980173 -0.042234046985 -1179.42063100221 -0.003431200483 -1179.42094290282 -0.000311900609 -1179.42097063870 -0.000027735880 -1179.42097748465 -0.000006845950 -1179.42099091037 -0.000013425718 -1179.42100032772 -0.000009417357 -1179.42099789014 0.000002437578 -1179.42100051245 -0.000002622311 -1179.42100061524 -0.000000102787 -1179.42100061716 -0.000000001922 -1179.42100061737 -0.000000000202 -1179.42100061743 -0.000000000069 -1179.42100061741 0.000000000025 -1179.42100062 20 1.173923537971e+03 -6.741328153843e+03 2.392278104173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.81D+03 5.71D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.13D+03 6.50D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.14D+00 1.63D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.51D-03 3.37D-03. 102 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.62D-07 5.13D-05. 24 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.25D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.78D-15 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 609 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 734.855 11.092 237.327 0.222 -6.873 122.632 1610.800 55.112 550.741 16.353 -33.748 212.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5481.800S 2018-02-10T17:02:44.000+01:00 -18.82821 -18.82572 -18.78764 -18.78553 -14.03259 -14.02762 -10.04736 -10.04457 -10.02888 -10.01898 -9.96869 -9.96765 -9.96320 -9.95856 -9.95548 -9.94781 -9.93593 -9.93570 -9.92821 -9.92614 -9.92508 -9.92214 -9.92173 -9.92122 -9.91975 -9.91820 -1.03435 -1.02593 -0.97383 -0.96877 -0.88746 -0.87711 -0.80551 -0.78392 -0.77832 -0.76087 -0.72366 -0.69412 -0.69004 -0.68031 -0.66593 -0.62775 -0.62302 -0.58589 -0.57811 -0.57448 -0.55322 -0.54602 -0.52140 -0.51547 -0.49301 -0.48986 -0.46517 -0.45490 -0.44672 -0.43996 -0.43930 -0.43484 -0.42393 -0.41577 -0.40253 -0.39924 -0.39573 -0.39335 -0.39083 -0.38988 -0.37975 -0.37880 -0.37455 -0.37160 -0.36641 -0.36358 -0.35720 -0.34924 -0.34126 -0.33939 -0.32656 -0.31841 -0.31266 -0.29443 -0.28273 -0.27849 -0.27217 -0.25847 -0.25597 -0.24986 -0.24219 -0.23360 -0.22994 -0.19933 -0.14244 -0.13605 -0.08083 -0.05898 -0.04077 -0.01984 -0.00301 0.01099 0.01690 0.04700 0.05267 0.05686 0.07234 0.07475 0.08375 0.09571 0.09874 0.10032 0.11822 0.12175 0.12583 0.12632 0.12889 0.13274 0.14050 0.14569 0.15348 0.15465 0.15794 0.16091 0.16522 0.16615 0.17433 0.18366 0.19079 0.19708 0.19899 0.19992 0.20724 0.21213 0.21826 0.21883 0.22406 0.23249 0.23748 0.24327 0.24859 0.24993 0.25277 0.26666 0.27080 0.27773 0.28851 0.28905 0.29592 0.30109 0.30671 0.31115 0.31173 0.31866 0.32173 0.32837 0.33153 0.33295 0.33994 0.34163 0.34777 0.35018 0.35566 0.35755 0.36404 0.36663 0.37230 0.37883 0.38072 0.38586 0.38747 0.39321 0.39382 0.40507 0.40849 0.41495 0.41592 0.42337 0.43014 0.44203 0.44706 0.45098 0.45987 0.46552 0.47161 0.47974 0.49207 0.49574 0.49988 0.51087 0.51649 0.52580 0.52903 0.54958 0.56142 0.57337 0.58022 0.59277 0.59847 0.61133 0.61335 0.62406 0.63149 0.64377 0.65068 0.66473 0.67298 0.69156 0.70052 0.71623 0.73416 0.74006 0.74725 0.76024 0.76880 0.77422 0.78881 0.79427 0.80017 0.81052 0.81628 0.82798 0.83556 0.86575 0.87547 0.87787 0.88345 0.91245 0.93071 0.93327 0.94658 0.95816 0.96333 0.98041 0.98770 0.99894 1.00243 1.00806 1.01444 1.03781 1.04134 1.04515 1.06769 1.07591 1.08177 1.13889 1.14895 1.15802 1.17735 1.19541 1.21905 1.23921 1.24318 1.25564 1.28458 1.30883 1.31641 1.38652 1.44032 1.45463 1.47166 1.47727 1.66018 1.66274 1.71589 1.72642 22.24878 22.31861 22.35444 22.44572 22.44793 22.47473 22.48462 22.50304 22.56214 22.59313 22.59559 22.60203 22.60461 22.63898 22.68548 22.69108 22.70183 22.70505 22.74960 22.78295 31.53650 31.53823 41.49776 41.50384 41.52055 41.52382 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.217208 -0.292625 -0.161421 -0.164472 0.028719 -0.007414 0.237281 0.195469 0.101233 0.041479 -0.408230 -0.406547 -0.384000 -0.308417 -0.226713 -0.228672 0.054140 0.126762 0.268457 0.276863 -0.398687 -0.418333 0.082672 0.093680 -0.773879 -0.772062 0.283489 0.283799 0.257887 0.306719 0.237895 0.232614 0.294284 0.283863 0.233172 0.256271 0.255197 0.252002 0.232470 0.252264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.217208 -0.292625 -0.161421 -0.164472 0.028719 -0.007414 0.237281 0.195469 0.101233 0.041479 -0.124742 -0.122748 -0.126113 -0.001698 0.011182 0.003942 0.054140 0.126762 0.268457 0.276863 -0.104403 -0.134469 0.082672 0.093680 -0.029238 -0.035326 0.00000 5.87494852e-01 2.89634280e+00 8.95894980e-01 7.34855114e+02 1.10920534e+01 2.37326577e+02 2.22163611e-01 -6.87347197e+00 1.22632042e+02 -0.0009 -0.0008 0.0008 1.8882 3.7351 10.1455 17.1918 31.8368 38.7841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1126 31.8322 38.7783 40.0203 64.2291 79.4153 83.2558 91.5824 104.3076 144.5278 167.0669 174.7309 185.2229 193.0438 205.0115 223.8123 233.7878 249.7746 267.9786 305.8995 311.6802 343.1221 373.0999 398.9564 456.4211 467.5389 470.3981 510.9730 518.7422 534.9907 544.4154 572.9193 575.5521 583.1792 614.5245 624.3196 640.3076 650.1941 660.0709 689.5844 708.0138 716.3351 716.9876 751.3362 755.2625 768.8799 776.2328 785.6501 812.4748 821.7536 849.8671 864.4315 876.6539 878.5537 919.9104 920.8679 943.5388 956.6490 964.2298 994.0193 998.5519 999.3825 1005.8370 1041.3919 1042.3581 1066.9037 1082.5909 1126.1443 1160.6544 1166.9457 1170.0739 1175.3045 1192.2799 1205.0799 1242.5874 1262.7723 1274.4534 1292.3226 1297.3605 1357.1944 1396.9867 1404.3653 1404.5456 1410.1291 1412.0222 1450.4362 1450.4519 1453.0863 1459.4508 1462.1426 1506.7963 1558.6794 1561.0255 1598.8004 1620.9847 1626.0651 1637.1995 1651.6890 1695.3792 1699.7364 2986.6926 2987.7142 3062.5968 3063.4322 3106.6242 3108.5063 3133.6557 3145.1131 3153.2141 3169.0577 3181.4232 3186.9080 3212.8608 3217.8391 6.6506 5.7882 5.0009 7.4307 4.9907 3.9005 1.1609 1.1027 4.5357 6.2439 8.0536 6.9214 4.4129 4.9078 4.2673 4.2172 3.4471 5.0008 4.8499 6.3471 5.0812 5.4616 4.3438 4.5276 5.3203 5.1551 4.5623 7.0289 4.9761 5.1769 5.6659 5.3261 3.7118 6.8312 6.4944 6.1263 6.1989 7.9439 6.8410 6.6179 5.6669 6.4695 6.4629 1.5852 8.4079 7.2547 6.5772 7.6156 1.3329 7.1337 2.7713 5.2221 1.3795 1.3676 3.1914 1.8053 4.3038 1.3904 3.8234 1.3504 1.6059 1.5519 1.3590 1.5287 1.5158 2.3407 1.8735 2.9686 2.1127 1.8813 1.7640 2.5003 1.6496 1.6593 1.9782 3.9777 2.8528 2.7541 2.8020 5.8769 2.3994 1.2501 1.2524 6.7889 2.7305 2.1445 1.0938 1.0434 1.0861 1.0884 4.2574 7.1123 4.8881 6.8632 7.3665 7.0232 10.1332 10.7825 12.6318 12.6393 1.0377 1.0378 1.0964 1.0961 1.0996 1.0999 1.0870 1.0879 1.0941 1.0949 1.0953 1.0956 1.0984 1.0992 0.0011 0.0035 0.0044 0.0070 0.0121 0.0145 0.0047 0.0054 0.0291 0.0768 0.1324 0.1245 0.0892 0.1078 0.1057 0.1245 0.1110 0.1838 0.2052 0.3499 0.2908 0.3789 0.3563 0.4246 0.6530 0.6639 0.5948 1.0813 0.7889 0.8730 0.9894 1.0300 0.7244 1.3688 1.4450 1.4069 1.4974 1.9787 1.7561 1.8542 1.6737 1.9559 1.9575 0.5272 2.8258 2.5269 2.3349 2.7696 0.5184 2.8382 1.1793 2.2991 0.6247 0.6219 1.5912 0.9020 2.2575 0.7497 2.0944 0.7862 0.9435 0.9132 0.8100 0.9768 0.9704 1.5698 1.2937 2.2181 1.6768 1.5094 1.4229 2.0349 1.3816 1.4197 1.7996 3.7371 2.7300 2.7100 2.7787 6.3780 2.7589 1.4527 1.4556 7.9537 3.2076 2.6581 1.3558 1.2980 1.3630 1.3709 5.6952 10.1807 7.0180 10.3364 11.4043 10.9412 16.0029 17.3311 21.3919 21.5148 5.4540 5.4581 6.0590 6.0608 6.2528 6.2619 6.2892 6.3401 6.4093 6.4789 6.5318 6.5559 6.6804 6.7060 0.2890 1.6621 2.5859 1.0769 4.9661 1.7904 1.1482 0.6832 0.2674 4.3222 3.8649 2.9507 4.6175 0.0902 1.4994 1.5479 0.1411 5.2302 5.8678 3.7746 1.4142 0.5627 0.7974 0.5926 17.4674 0.7492 0.6127 2.8014 1.0916 14.4967 19.2968 10.9169 15.5890 40.8533 48.5901 18.7697 6.2784 7.2171 10.9309 26.8585 2.7673 8.1739 8.5933 8.3633 25.7985 44.8974 22.4804 27.5410 135.5572 103.1930 5.5909 1.7990 24.3457 20.7065 257.7197 36.8303 30.9602 0.6133 57.2779 1.8515 6.8319 7.1427 3.3224 7.3634 7.1741 38.9669 0.3758 30.1422 33.4357 48.2896 15.5133 118.2755 37.2103 60.8298 15.5089 15.2983 1.3339 14.5854 29.8620 30.2629 9.2682 29.7902 20.8938 11.5128 2.9667 1.0740 14.5797 16.0699 14.9655 10.8357 37.2093 33.2961 19.8585 12.9267 4.5199 16.8421 165.5261 83.4286 1200.1857 247.9545 15.3586 8.0668 8.9065 6.7122 16.5027 10.7124 13.1587 9.0641 10.7147 5.6786 9.0325 1.6963 2.2264 3.9211 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.02 -0.04 0.01 0.06 0.02 0.02 0.16 -0.06 0.02 0.24 -0.02 0.01 -0.09 -0.01 -0.01 -0.10 -0.01 0.00 -0.14 -0.01 -0.01 -0.13 -0.01 0.00 -0.11 -0.01 -0.01 -0.13 -0.01 -0.01 -0.15 -0.01 0.00 -0.12 -0.01 0.00 -0.10 -0.01 -0.01 -0.14 -0.01 -0.01 -0.16 -0.01 0.00 -0.11 0.01 0.00 -0.02 -0.02 0.00 -0.03 0.09 -0.02 0.12 -0.04 0.01 0.10 0.08 -0.02 0.04 -0.02 0.00 0.00 0.03 0.01 0.11 -0.05 0.01 0.15 0.15 -0.04 0.21 -0.05 0.01 0.17 -0.01 -0.01 -0.16 -0.01 -0.01 -0.13 -0.01 0.00 -0.08 -0.01 -0.01 -0.14 -0.01 -0.01 -0.18 -0.01 0.00 -0.11 0.11 -0.04 0.03 -0.01 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