Gaussian 09 GINC-KIMIK2077 CBGUSER 000134367 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6255.inp" -scrdir="/scratch/" chk=000134367.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000134367 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 16 17 18 18 19 19 20 20 21 21 22 6 7 15 33 16 35 22 8 9 10 12 15 13 14 19 23 24 13 25 14 26 12 17 18 27 28 29 16 17 30 20 31 21 32 22 34 36 37 38 1.3624 1.3842 1.3633 0.973 1.3624 0.9727 1.2252 1.4912 1.3946 1.3949 1.3948 1.395 1.3836 1.3835 1.5069 1.0978 1.0982 1.3948 1.087 1.3949 1.0869 1.395 1.3946 1.4546 1.0868 1.0858 1.0856 1.3949 1.3949 1.0882 1.3503 1.0884 1.3378 1.0874 1.4769 1.083 1.0846 1.0843 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 16 8 8 9 1 1 12 1 1 13 5 5 5 19 19 23 5 5 13 5 5 14 12 12 17 6 6 11 7 7 9 7 7 10 2 2 6 3 3 15 11 11 16 11 11 20 8 8 21 18 18 22 19 19 36 4 4 20 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 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 7 33 35 9 10 10 12 15 15 13 14 14 19 23 24 23 24 24 13 25 25 14 26 26 17 18 18 11 27 27 9 28 28 10 29 29 6 16 16 15 17 17 16 30 30 20 31 31 21 32 32 22 34 34 36 37 37 20 38 38 117.6536 108.3924 109.0613 119.9993 119.9939 120.0068 119.4218 120.5765 120.0017 119.1477 119.1872 121.6651 113.0554 109.806 109.5471 108.3855 110.7268 105.0007 120.0044 120.758 119.2375 119.9981 120.7172 119.2845 120.0039 119.9934 120.0026 119.9991 118.4703 121.5023 119.164 120.899 119.937 119.1617 122.2757 118.5525 120.0069 120.0049 119.9882 120.5688 119.4248 120.0064 120.0007 120.2707 119.7286 125.4116 115.5161 119.0717 124.2021 117.3412 118.4495 119.3949 124.0805 116.5217 120.4445 121.5106 118.0448 121.9102 121.8043 116.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 33 33 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 15 15 1 1 12 12 1 1 14 14 1 1 13 13 5 5 23 23 24 24 5 5 25 25 5 5 26 26 17 17 18 18 12 12 18 18 12 12 17 17 2 2 6 6 3 3 15 15 11 11 31 31 8 8 32 32 18 18 34 34 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 7 7 15 15 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 12 15 13 14 6 16 15 17 19 23 24 19 23 24 13 25 13 25 14 26 14 26 11 27 11 27 2 16 2 16 9 28 9 28 10 29 10 29 21 32 21 32 21 32 7 28 7 28 7 29 7 29 6 27 6 27 16 30 16 30 20 31 20 31 3 17 3 17 11 30 11 30 22 34 22 34 36 37 36 37 4 38 4 38 -60.0063 119.9979 134.9998 -45.0308 -179.9421 0.061 -179.9939 -0.059 -90.0023 31.1706 145.9923 90.0064 -148.8207 -33.999 -179.9818 0.1063 0.0095 -179.9024 179.9937 0.1719 0.0024 -179.8194 -179.99 -1.8961 0.0058 178.0997 -0.0181 179.9788 179.9862 -0.0169 179.99 -0.0765 0.0214 179.955 -179.9781 -1.1517 -0.0096 178.8168 -117.5501 63.443 120.4767 -58.5301 5.8062 -173.2007 -0.0212 -179.9554 179.892 -0.0421 -0.0025 -178.8729 179.8219 0.9515 0.0023 -178.0324 -179.9978 1.9675 0.0007 -179.8981 -179.9992 0.102 20.0002 -160.295 -159.9999 19.7049 -0.0486 -179.9832 179.9545 0.0199 -179.9471 -0.0478 -0.0118 179.8876 -179.5469 1.0985 0.7578 -178.5968 -179.5195 0.5752 -0.5229 179.5718 -179.9833 0.1001 -0.5807 179.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11439 LenP2D= 36025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.99D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00150 0.00591 0.00848 0.01075 0.01635 0.01673 0.01912 0.01956 0.01981 0.02080 0.02117 0.02139 0.02158 0.02159 0.02162 0.02166 0.02169 0.02177 0.02178 0.02182 0.02193 0.02199 0.02215 0.02236 0.02248 0.02329 0.02405 0.02723 0.02872 0.02943 0.03048 0.04897 0.06450 0.06971 0.10291 0.13666 0.15348 0.15664 0.15964 0.15994 0.16000 0.16002 0.16002 0.16015 0.16021 0.16038 0.16055 0.16128 0.16174 0.17033 0.20014 0.21128 0.21963 0.22016 0.22040 0.22096 0.22366 0.23055 0.23509 0.23696 0.24043 0.24372 0.24736 0.25000 0.25065 0.25386 0.25960 0.31243 0.31661 0.33428 0.33926 0.33969 0.34285 0.34871 0.35020 0.35061 0.35148 0.35191 0.35229 0.35251 0.35340 0.35468 0.35554 0.35585 0.35984 0.37897 0.41856 0.42595 0.42681 0.43022 0.44056 0.45743 0.46518 0.46562 0.46658 0.47381 0.47517 0.49335 0.50269 0.51215 0.52702 0.52845 0.53023 0.54876 0.55889 0.59245 0.92337 RFO step: Lambda=-7.17941416D-08. 1 2 3 0.00255036 0.00000904 0.00000000 0.00000136 0.00000006 0.00000006 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 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 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 2.65253 2.69186 2.62074 1.88099 2.66992 1.86378 2.39165 2.89143 2.67909 2.68194 2.66112 2.68602 2.66245 2.67024 2.86912 2.09542 2.09509 2.66825 2.07227 2.66570 2.07133 2.69092 2.69505 2.76359 2.06557 2.06711 2.06877 2.68284 2.64773 2.07362 2.59957 2.08314 2.56381 2.08002 2.76953 2.07229 2.07046 2.07419 2.12101 2.10518 1.89266 1.96216 2.10926 2.10938 2.06412 2.16868 2.01615 2.09648 2.03176 2.13632 2.11146 1.98812 1.89551 1.91484 1.90579 1.89865 1.85639 2.11648 2.08625 2.08045 2.11725 2.08133 2.08459 2.07634 2.13787 2.06897 2.11029 2.07509 2.09775 2.07947 2.07972 2.12399 2.07750 2.10165 2.10397 2.10475 2.10770 2.07074 1.96834 2.19038 2.12445 2.08803 2.08967 2.10549 2.23254 2.01369 2.03696 2.18032 2.01904 2.08382 2.10616 2.14302 2.03400 2.12248 2.12176 2.03894 2.17617 2.10481 2.00220 -0.46962 2.73784 2.42087 -0.81150 3.13690 -0.00300 -3.13976 -0.00397 -2.39551 -0.26764 1.75472 0.77777 2.90563 -1.35519 -3.11492 0.02973 -0.00421 3.14045 3.10971 -0.02710 -0.00100 -3.13781 -3.08230 0.04816 -0.00943 3.12102 -0.05876 3.08117 -3.13742 0.00251 3.06139 -0.07600 0.00919 -3.12820 -3.06098 0.06872 -0.01423 3.11547 -2.16597 0.98000 1.99504 -1.14218 -0.02412 3.12185 0.00019 3.13747 3.13872 -0.00718 0.01007 -3.11961 -3.13631 0.01719 0.00917 -3.12115 -3.13746 0.01541 -0.00204 3.13963 -3.13879 0.00287 0.02662 -3.11682 -3.11999 0.01975 -0.00257 -3.13861 3.14068 0.00464 -3.14015 0.00136 -0.00485 3.13667 3.14030 0.00189 0.00058 -3.13783 -3.12459 0.01225 0.01248 -3.13386 -3.13838 0.00226 0.00022 3.14086 0.00000 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00004 0.00003 -0.00006 0.00007 -0.00001 0.00001 -0.00004 0.00009 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 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0.00147 -0.00046 -0.00047 -0.00007 -0.00008 0.00046 0.00056 0.00007 0.00016 0.00045 0.00042 0.00003 0.00000 -0.00057 -0.00049 -0.00017 -0.00010 0.00004 0.00012 -0.00004 0.00003 -0.00004 -0.00012 0.00003 -0.00005 -0.00062 -0.00092 -0.00040 -0.00069 -0.00054 -0.00083 0.00006 -0.00001 0.00006 -0.00001 -0.00004 0.00004 -0.00014 -0.00006 0.00010 0.00013 -0.00004 -0.00001 -0.00015 -0.00012 -0.00002 0.00001 0.00027 0.00033 0.00013 0.00020 0.00021 0.00012 0.00013 0.00004 -0.00002 -0.00005 0.00009 0.00006 0.00018 0.00011 0.00011 0.00005 -0.00047 0.00008 -0.00017 0.00038 -0.00013 -0.00012 -0.00007 -0.00006 2.65251 2.69166 2.62093 1.88105 2.66990 1.86380 2.39169 2.89152 2.67889 2.68215 2.66111 2.68600 2.66234 2.67054 2.86918 2.09542 2.09505 2.66838 2.07229 2.66549 2.07133 2.69094 2.69504 2.76358 2.06560 2.06711 2.06877 2.68283 2.64776 2.07362 2.59957 2.08315 2.56381 2.08002 2.76950 2.07229 2.07047 2.07419 2.12103 2.10544 1.89254 1.96221 2.10941 2.10932 2.06405 2.16846 2.01633 2.09651 2.03167 2.13655 2.11134 1.98804 1.89543 1.91491 1.90568 1.89870 1.85653 2.11656 2.08636 2.08026 2.11729 2.08117 2.08472 2.07632 2.13792 2.06893 2.11025 2.07508 2.09780 2.07951 2.07983 2.12383 2.07755 2.10143 2.10414 2.10469 2.10772 2.07077 1.96834 2.19046 2.12437 2.08809 2.08968 2.10542 2.23255 2.01366 2.03697 2.18029 2.01900 2.08389 2.10614 2.14295 2.03409 2.12249 2.12178 2.03891 2.17619 2.10479 2.00220 -0.47359 2.73427 2.42453 -0.80778 3.13688 -0.00311 -3.13978 -0.00389 -2.39357 -0.26594 1.75659 0.77931 2.90694 -1.35372 -3.11539 0.02927 -0.00429 3.14037 3.11017 -0.02654 -0.00093 -3.13764 -3.08186 0.04857 -0.00941 3.12102 -0.05934 3.08068 -3.13760 0.00242 3.06143 -0.07588 0.00915 -3.12817 -3.06102 0.06860 -0.01420 3.11542 -2.16659 0.97908 1.99464 -1.14287 -0.02466 3.12101 0.00025 3.13745 3.13879 -0.00719 0.01003 -3.11957 -3.13646 0.01713 0.00926 -3.12102 -3.13750 0.01540 -0.00219 3.13951 -3.13882 0.00288 0.02688 -3.11649 -3.11986 0.01995 -0.00236 -3.13849 3.14082 0.00468 -3.14017 0.00131 -0.00476 3.13673 3.14048 0.00201 0.00069 -3.13779 -3.12506 0.01233 0.01231 -3.13348 -3.13850 0.00214 0.00016 3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.008887 0.002553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068345e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 16 17 18 18 19 19 20 20 21 21 22 6 7 15 33 16 35 22 8 9 10 12 15 13 14 19 23 24 13 25 14 26 12 17 18 27 28 29 16 17 30 20 31 21 32 22 34 36 37 38 1.4037 1.4245 1.3868 0.9954 1.4129 0.9863 1.2656 1.5301 1.4177 1.4192 1.4082 1.4214 1.4089 1.413 1.5183 1.1088 1.1087 1.412 1.0966 1.4106 1.0961 1.424 1.4262 1.4624 1.0931 1.0939 1.0947 1.4197 1.4011 1.0973 1.3756 1.1023 1.3567 1.1007 1.4656 1.0966 1.0956 1.0976 1.1224 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 15 16 8 8 9 1 1 12 1 1 13 5 5 5 19 19 23 5 5 13 5 5 14 12 12 17 6 6 11 7 7 9 7 7 10 2 2 6 3 3 15 11 11 16 11 11 20 8 8 21 18 18 22 19 19 36 4 4 20 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 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 7 33 35 9 10 10 12 15 15 13 14 14 19 23 24 23 24 24 13 25 25 14 26 26 17 18 18 11 27 27 9 28 28 10 29 29 6 16 16 15 17 17 16 30 30 20 31 31 21 32 32 22 34 34 36 37 37 20 38 38 120.6181 108.4415 112.4238 120.8519 120.8586 118.2655 124.2563 115.5171 120.1194 116.4115 122.4021 120.978 113.9107 108.6046 109.7121 109.1935 108.7845 106.3632 121.2655 119.5333 119.2009 121.3096 119.2515 119.4384 118.9653 122.4911 118.543 120.9106 118.8938 120.1925 119.1449 119.159 121.6956 119.0322 120.4156 120.5486 120.5933 120.7621 118.6445 112.7777 125.4995 121.7219 119.6355 119.729 120.6355 127.915 115.376 116.709 124.9231 115.6823 119.3942 120.6743 122.786 116.5395 121.6089 121.5681 116.8225 124.6855 120.5967 114.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 33 33 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 15 15 1 1 12 12 1 1 14 14 1 1 13 13 5 5 23 23 24 24 5 5 25 25 5 5 26 26 17 17 18 18 12 12 18 18 12 12 17 17 2 2 6 6 3 3 15 15 11 11 31 31 8 8 32 32 18 18 34 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 7 7 15 15 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 12 15 13 14 6 16 15 17 19 23 24 19 23 24 13 25 13 25 14 26 14 26 11 27 11 27 2 16 2 16 9 28 9 28 10 29 10 29 21 32 21 32 21 32 7 28 7 28 7 29 7 29 6 27 6 27 16 30 16 30 20 31 20 31 3 17 3 17 11 30 11 30 22 34 22 34 36 37 36 37 4 38 4 -26.907 156.8668 138.7055 -46.4957 179.7312 -0.1719 -179.8952 -0.2275 -137.2525 -15.3349 100.5379 44.563 166.4806 -77.6467 -178.472 1.7037 -0.2414 179.9343 178.1733 -1.5527 -0.0571 -179.7831 -176.603 2.7591 -0.5405 178.8215 -3.3669 176.5382 -179.7611 0.144 175.4047 -4.3545 0.5265 -179.2327 -175.3814 3.9372 -0.8153 178.5032 -124.1008 56.1498 114.3074 -65.4421 -1.382 178.8686 0.0108 179.7637 179.8357 -0.4114 0.5771 -178.7405 -179.6975 0.985 0.5253 -178.8285 -179.7635 0.8828 -0.1169 179.8874 -179.8397 0.1647 1.5252 -178.5806 -178.7624 1.1318 -0.1472 -179.8292 179.9478 0.2659 -179.9174 0.0782 -0.2777 179.718 179.9261 0.1085 0.0331 -179.7845 -179.0257 0.7021 0.7151 -179.5571 -179.8157 0.1293 0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769828 0.000000 4.789350 2.769548 0.000000 7.273128 8.821516 8.375134 0.000000 4.150632 6.251766 8.055707 7.723278 0.000000 1.362383 2.388889 3.664284 6.609110 4.933194 0.000000 1.384152 3.783806 5.752989 7.163519 2.766481 2.349980 0.000000 5.641783 7.666970 9.401160 8.395935 1.491150 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2.456844 0.000000 5.783362 8.362922 10.259580 8.559410 1.530081 6.681961 4.363826 0.000000 3.706604 6.346174 8.423261 8.226123 1.417715 4.819422 2.432368 2.564353 0.000000 3.756285 6.169369 7.854301 7.213621 1.419222 4.419509 2.433349 2.565732 2.435108 0.000000 3.775213 4.239811 3.778537 4.961907 6.558712 2.463926 4.386682 7.919370 6.475366 5.640279 0.000000 2.485676 3.721251 4.215664 5.410475 5.238753 1.408205 2.974874 6.655388 5.077612 4.412647 1.423973 0.000000 2.408232 5.027063 7.136227 7.993293 2.466064 3.604590 1.408909 3.868734 1.411979 2.822955 5.494928 4.075767 0.000000 2.486551 4.800422 6.450749 6.943835 2.466735 3.047679 1.413030 3.868925 2.823975 1.410628 4.476470 3.206810 2.455825 0.000000 2.389458 1.386837 2.359000 7.704237 6.455658 1.421380 3.681826 7.971348 6.066025 5.657749 2.852989 2.451974 4.782821 4.250505 0.000000 3.692370 2.439864 1.412863 7.382033 7.553144 2.443471 4.876799 9.041579 7.261897 6.646971 2.444020 2.808729 6.021939 5.260126 1.419699 0.000000 4.238157 3.727408 2.501680 6.127651 7.612751 2.838327 5.171628 9.034974 7.450069 6.655061 1.426159 2.455319 6.329905 5.366938 2.463836 1.401121 0.000000 5.014939 5.701679 4.984134 3.644670 7.110854 3.816294 5.365472 8.323310 7.169729 6.202453 1.462428 2.530546 6.377675 5.262478 4.314974 3.768604 2.483093 0.000000 6.588088 9.155962 10.767446 7.879868 2.555281 7.245956 5.181259 1.518275 3.760333 3.042636 8.051055 6.945587 4.934620 4.408052 8.577808 9.483594 9.269423 8.205078 0.000000 5.440097 6.658341 6.275572 2.420896 6.681051 4.481049 5.448889 7.727189 6.859521 5.872100 2.550193 3.074989 6.302698 5.207121 5.290788 4.986418 3.794900 1.375632 7.424538 0.000000 7.605207 10.046150 11.592610 8.521320 3.665601 8.205997 6.222839 2.550346 4.967226 3.883875 8.918792 7.893577 6.113794 5.263595 9.481252 10.340378 10.106081 9.015229 1.356711 8.221596 0.000000 6.899853 8.066142 7.437283 1.265607 7.794306 5.940022 6.843106 8.681274 8.062819 7.020790 3.867925 4.536604 7.628988 6.514185 6.686547 6.237298 4.937337 2.469274 8.172638 1.465574 8.869320 0.000000 6.222068 8.864046 10.836397 8.987172 2.157142 7.197803 4.836466 1.108848 2.633510 3.449613 8.481154 7.186562 4.040058 4.617931 8.506297 9.612558 9.617957 8.874560 2.154451 8.236358 3.219638 9.166082 0.000000 6.214631 8.641323 10.652509 9.482140 2.171326 7.187076 4.837639 1.108675 3.155598 2.992799 8.584883 7.306712 4.398027 4.279438 8.385571 9.509463 9.611625 9.080096 2.149042 8.568925 2.652835 9.559044 1.775214 0.000000 4.575504 7.155107 9.304153 8.919021 2.178332 5.735826 3.423416 2.766571 1.096600 3.431740 7.395991 6.006119 2.169571 3.920556 6.950783 8.167550 8.374011 8.055733 4.054768 7.687322 5.279074 8.836603 2.383798 3.324585 0.000000 4.649884 6.877404 8.374725 7.192938 2.176214 5.133604 3.426373 2.762984 3.429127 1.096101 6.060189 4.986882 3.919054 2.170525 6.311327 7.178456 7.085683 6.473298 2.776185 6.061506 3.276880 7.080350 3.807044 3.037792 4.338985 0.000000 2.734498 4.595937 5.307550 4.882375 4.489555 2.159927 2.692934 5.827602 4.412214 3.759823 2.188147 1.093051 3.623343 2.791068 3.435185 3.901617 3.450420 2.774365 6.025719 2.791936 7.020559 4.221430 6.323649 6.574461 5.318629 4.338219 0.000000 2.596732 4.934264 7.119607 8.526882 3.464460 3.817802 2.164112 4.756678 2.193906 3.916605 5.800881 4.431373 1.093866 3.437877 4.835742 6.098730 6.515128 6.754819 5.884023 6.776084 7.102729 8.112981 4.742364 5.270183 2.521854 5.012673 4.113879 0.000000 2.743775 4.537871 5.875266 6.725851 3.458268 2.861836 2.182069 4.745703 3.918584 2.181320 3.992541 2.938373 3.446696 1.094745 3.884075 4.718224 4.776674 4.790121 5.081829 4.884592 5.763236 6.181689 5.586783 5.080606 5.015142 2.505855 2.764144 4.337439 0.000000 5.335125 4.613730 2.788353 6.198740 8.621343 3.935637 6.250405 10.011628 8.502768 7.626687 2.188635 3.451028 7.406324 6.376314 3.457832 2.175808 1.097312 2.689634 10.155872 4.064389 10.948870 4.946974 10.608807 10.603345 9.425127 7.983001 4.361220 7.585917 5.725136 0.000000 5.928654 6.232087 5.028950 3.898329 8.198731 4.639878 6.394017 9.403696 8.262151 7.251448 2.176149 3.480677 7.434482 6.287334 4.872187 4.027194 2.628960 1.102349 9.242576 2.114398 10.003462 2.633246 9.969034 10.147044 9.148673 7.471703 3.855879 7.769739 5.731871 2.361334 0.000000 6.547183 9.164000 10.602667 6.983615 2.869737 7.071233 5.188583 2.228273 3.900176 3.282123 7.615255 6.588760 4.960620 4.488819 8.452666 9.262603 8.914412 7.619705 1.100700 6.718916 2.125583 7.367137 2.604998 3.114641 4.200997 3.116530 5.586650 5.864654 5.142797 9.755002 8.645382 0.000000 3.716176 0.995375 2.125164 9.585509 7.833118 3.252756 5.073250 9.336702 7.341492 7.099882 4.648323 4.398041 6.019536 5.720195 1.946136 2.443455 3.840446 6.079597 10.103411 7.164711 10.963108 8.516224 9.854362 9.596637 8.145005 7.757483 5.362248 5.892797 5.359915 4.547924 6.454039 10.104764 0.000000 4.944606 6.581774 6.643136 2.676439 5.680746 4.228014 4.716453 6.682732 5.886824 4.967227 2.877453 2.862192 5.455924 4.445430 5.280197 5.270609 4.275065 2.174547 6.387765 1.096608 7.244115 2.187844 7.161518 7.559558 6.689024 5.195610 2.210547 5.995561 4.295170 4.769040 3.116258 5.664721 7.217486 0.000000 5.607115 3.663788 0.986272 8.626607 9.529402 4.436245 6.845044 11.012426 9.242075 8.574845 4.022266 4.741492 7.976990 7.188759 3.225068 2.007985 2.612762 5.016435 11.430295 6.370642 12.229377 7.391984 11.606758 11.437504 10.135953 9.035206 5.825980 7.981091 6.549855 2.485805 4.843484 11.212876 3.081003 6.887169 0.000000 8.319172 10.731741 12.091854 8.268549 4.561836 8.783147 6.970778 3.547382 5.862093 4.628949 9.223600 8.320094 6.951593 5.939949 10.064215 10.813334 10.452613 9.154467 2.144587 8.258493 1.095639 8.736196 4.142257 3.745886 6.196210 3.910979 7.418713 7.949128 6.325061 11.223299 10.089646 2.471359 11.626012 7.324507 12.665087 0.000000 7.917658 10.255091 11.925843 9.475871 3.985010 8.608314 6.549877 2.817602 5.278899 4.202077 9.513696 8.445009 6.437245 5.579010 9.814905 10.739245 10.619346 9.725715 2.145829 9.031709 1.097612 9.751623 3.517256 2.459021 5.565577 3.568061 7.650865 7.421732 6.056546 11.489565 10.713536 3.113922 11.161143 8.075008 12.600281 1.868276 0.000000 7.510594 8.336407 7.340871 2.075468 8.780965 6.411235 7.618563 9.722181 9.019368 7.938655 4.102236 5.053185 8.484729 7.321185 6.950894 6.279813 4.901265 2.641759 9.235633 2.187082 9.900135 1.122389 10.233227 10.570966 9.819801 7.989757 4.951150 8.921004 6.883753 4.661641 2.316144 8.457808 8.666263 3.143641 7.147423 9.755177 10.755083 0.000000 0.2931101 0.1546060 0.1075292 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11188 LenP2D= 35069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.670688546083 -994.708874961408 -0.038186415325 -994.924594777936 -0.215719816528 -992.357195354123 2.567399423812 -994.815969174859 -2.458773820736 -995.035924929221 -0.219955754362 -995.042827364307 -0.006902435086 -995.043982657030 -0.001155292724 -995.044473495858 -0.000490838827 -995.044486441759 -0.000012945901 -995.044492681300 -0.000006239541 -995.044496655283 -0.000003973983 -995.044495456922 0.000001198362 -995.044497108089 -0.000001651168 -995.044497173182 -0.000000065093 -995.044497176523 -0.000000003341 -995.044497176681 -0.000000000158 -995.044497176679 0.000000000002 -995.044497176665 0.000000000014 -995.044497177 19 9.918195677362e+02 -5.591741171928e+03 1.970017416318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. 1.29474593e+00 1.01219494e+00 -1.11526913e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002390482 0.026927350 0.027812988 -0.014461886 0.018128540 0.007001622 0.006688116 0.035800196 -0.008183845 -0.035174649 -0.044813629 0.010457279 -0.011106519 -0.001861343 -0.001175688 0.008306761 -0.019657819 -0.006899570 0.003438339 -0.001640118 -0.000832076 -0.014820326 0.000465739 -0.002824667 0.001121863 0.000844268 0.007377461 0.005517434 0.001739027 -0.005568725 -0.000921099 -0.020142467 0.001781449 -0.007010696 0.004413441 0.004946058 -0.005148095 -0.000960380 0.019223375 -0.004893821 -0.000166809 -0.022995227 0.003170130 0.009391043 -0.001010550 -0.002046078 -0.038664230 0.006453733 0.005345517 0.003697807 -0.000355305 0.006848751 0.013473569 -0.003131153 -0.000338637 0.006683423 0.005543651 0.006037262 -0.021998007 0.001050966 -0.002451786 -0.007857952 -0.009236674 0.013483454 0.041891712 -0.004818608 -0.004089879 0.001712351 0.006338252 -0.001613706 -0.001371338 -0.006612354 -0.005211534 -0.001050188 0.003085605 -0.002849201 -0.000669577 -0.005354963 -0.002745013 -0.002363692 0.001742454 0.004513918 0.001192989 0.004851289 0.007192493 0.001845917 -0.001079682 0.005265088 -0.003976846 -0.003077692 0.006877169 -0.005561006 -0.003285757 0.003072439 -0.002611792 0.008372402 0.012203949 0.012075307 -0.009003420 -0.007959313 0.002056843 0.001248737 0.011846039 -0.001776080 -0.007777813 -0.001050578 -0.007482232 -0.003241309 -0.001558026 0.003179996 -0.007762241 0.012131638 -0.000894013 -0.003060005 0.044813629 0.011620328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.072538601712 -995.072698950611 -0.000160348899 -995.072696644451 0.000002306160 -995.072700716795 -0.000004072343 -995.072879407264 -0.000178690470 -995.072881863253 -0.000002455989 -995.072879270338 0.000002592915 -995.072882749719 -0.000003479381 -995.072882856722 -0.000000107003 -995.072882861391 -0.000000004669 -995.072882861450 -0.000000000059 -995.072882861530 -0.000000000080 -995.072882862 12 9.902441209308e+02 -5.504509332770e+03 1.927369055331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. (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 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 -18.827548 -18.811751 -18.809250 -18.750024 -9.994247 -9.990213 -9.988910 -9.975612 -9.973349 -9.941798 -9.939454 -9.933647 -9.924748 -9.920679 -9.916470 -9.915998 -9.913847 -9.913503 -9.912226 -9.910463 -9.909287 -9.895486 -1.012180 -0.996221 -0.980452 -0.937136 -0.807495 -0.788499 -0.746915 -0.730962 -0.706534 -0.692305 -0.686481 -0.676730 -0.627798 -0.611036 -0.602487 -0.569941 -0.555864 -0.533760 -0.524250 -0.519809 -0.503813 -0.501324 -0.479448 -0.461274 -0.440900 -0.437864 -0.432949 -0.413402 -0.407455 -0.407332 -0.401320 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57.408327 57.406870 57.408029 57.400569 57.403810 57.395878 57.397777 57.387222 57.398044 57.399557 57.395112 57.382620 57.382364 105.846148 105.844756 105.844787 105.839927 9.902441209308D+02 PT8645.600S 2017-07-13T00:59:22.000+02:00 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279502 -0.381169 -0.453679 -0.185571 0.541389 0.249325 0.344358 -0.654660 -0.397045 -0.406990 0.666927 -0.564872 -0.390229 -0.349867 -0.017326 0.242612 -0.663008 -0.334823 -0.030619 -0.239731 -0.586627 -0.147614 0.218487 0.212153 0.244779 0.242134 0.269347 0.261290 0.255394 0.229698 0.229813 0.233634 0.385004 0.270138 0.379660 0.222548 0.220135 0.164507 0.00000 -9.99021 -9.98891 -9.97561 -9.97335 -9.94180 -9.93945 -9.93365 -9.92475 -9.92068 -9.91647 -9.91600 -9.91385 -9.91350 -9.91223 -9.91046 -9.90929 -9.89549 -1.01218 -0.99622 -0.98045 -0.93714 -0.80750 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13226 0.85940 0.94029 0.91069 0.96012 1.19868 1.29094 0.16288 0.37917 0.44728 1.13231 0.85941 0.95234 0.89792 1.15511 1.00847 1.28882 0.33392 0.25795 0.49748 1.13225 0.85955 0.93909 0.90253 1.00409 1.15451 1.30940 0.24410 0.42453 0.52347 1.13257 0.85913 0.98035 0.86155 1.20431 1.19513 0.95303 0.34593 0.32816 0.35640 1.17441 0.81403 0.75572 0.40274 0.88723 0.79837 0.88952 -0.12212 0.12370 -0.22416 1.17438 0.81393 0.76877 0.30752 0.79470 0.92195 0.83637 -0.05004 -0.01630 0.17614 1.17445 0.81401 0.77264 0.33588 0.76229 0.83245 0.93717 -0.03696 0.15097 -0.07453 1.17424 0.81416 0.72391 0.70326 0.87705 0.87979 0.93410 0.13840 0.11807 0.25951 1.17440 0.81404 0.75142 0.56317 0.91089 0.79806 0.90146 0.15502 0.21049 0.15078 1.17439 0.81400 0.75076 0.56866 0.90027 0.80271 0.90942 0.04102 0.22121 0.17607 1.17433 0.81396 0.75499 0.40872 0.90281 0.90743 0.80208 -0.41321 -0.16988 0.17138 1.17427 0.81396 0.74182 0.57993 0.93192 0.90414 0.80857 0.16891 0.17905 0.25061 1.17436 0.81408 0.75043 0.55336 0.90537 0.81775 0.90217 0.06064 0.22743 0.17400 1.17434 0.81408 0.74917 0.53381 0.92425 0.81636 0.89083 0.10536 0.21148 0.13926 1.17432 0.81391 0.76554 0.35085 0.94153 0.77341 0.85189 0.14376 0.02502 0.19773 1.17436 0.81396 0.76441 0.31834 0.80887 0.89577 0.85233 -0.01171 -0.05737 0.20926 1.17429 0.81406 0.73970 0.57859 0.92169 0.90020 0.82166 0.19494 0.17494 0.27209 1.17446 0.81391 0.76191 0.54722 0.93914 0.92045 0.72582 0.14308 0.05017 0.24966 1.17451 0.81413 0.76244 0.44613 0.80680 0.88708 0.86855 0.16074 0.02889 0.07760 1.17440 0.81403 0.75665 0.51356 0.93265 0.90807 0.77213 0.11855 0.01300 0.22703 1.17446 0.81431 0.75547 0.58985 0.80650 0.93125 0.87011 0.23201 0.24572 0.16711 1.17464 0.81400 0.79489 0.45927 0.91027 0.89332 0.68406 0.12297 0.09463 0.18304 0.50971 0.27400 0.50887 0.26576 0.51570 0.24879 0.51321 0.23881 0.51172 0.21634 0.51134 0.22928 0.51282 0.22320 0.51175 0.25675 0.51471 0.26238 0.51422 0.25159 0.47063 0.13682 0.51198 0.23442 0.47710 0.14321 0.51247 0.26891 0.51266 0.26878 0.51202 0.33530 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281708 -0.383732 -0.493515 -0.216557 0.500552 0.272577 0.331627 -0.622479 -0.429719 -0.358498 0.647385 -0.553161 -0.379588 -0.358929 -0.037958 0.231764 -0.592151 -0.325816 -0.026876 -0.230080 -0.586782 -0.131076 0.216283 0.225374 0.235512 0.247976 0.271935 0.259377 0.263982 0.231504 0.222906 0.234191 0.392547 0.253600 0.379688 0.218618 0.218556 0.152671 0.00000 1.32833202e+00 1.30849410e+00 -5.50300294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3763 3.3259 -1.3987 4.9414 -84.0290 -164.4965 -125.6255 4.1256 -7.9090 2.8550 40.6880 -39.7795 -0.9085 4.1256 -7.9090 2.8550 203.1226 201.0445 32.2924 5.5754 33.2251 -32.3719 -16.8207 10.9484 -8.8331 -12.1114 -7076.0258 -5226.6433 -540.9416 -88.2889 -235.6987 140.4945 -25.3735 -76.1829 -78.9413 -1872.6073 -1402.9885 -741.9161 -19.9673 -62.5837 -41.9213 0 -995.0728829 6.564E-9 3.364E-5 30.2505436,-29.5750869,-0.6754567,3.067292,-5.8801558,2.1225936 C01 [X(C18H16O4)] 1.328332 1.3084941 -0.5503003 @ -0.000022302 -0.000038322 0.000006200 -0.000045574 0.000061881 0.000005187 -0.000006464 0.000012042 0.000003716 -0.000021955 -0.000030301 0.000004229 -0.000028467 0.000060338 0.000102893 -0.000000162 0.000016462 -0.000006904 0.000039612 0.000079187 0.000107140 -0.000022493 -0.000002541 -0.000023712 -0.000058714 -0.000055940 -0.000073572 0.000132398 0.000006976 -0.000043597 0.000010261 -0.000010689 -0.000005411 -0.000010034 0.000013741 0.000011822 0.000077599 -0.000001081 -0.000029806 -0.000122715 -0.000081843 -0.000085497 0.000034902 -0.000069239 -0.000003346 0.000005449 0.000004507 -0.000011256 -0.000015438 -0.000012496 0.000009157 -0.000001142 0.000017534 -0.000003285 -0.000014743 -0.000019312 0.000007200 -0.000001119 -0.000028511 -0.000001027 -0.000017849 0.000000877 0.000023401 0.000020366 0.000049092 -0.000002331 0.000001172 -0.000012609 0.000003115 0.000011367 -0.000004102 0.000001610 0.000006624 0.000009523 0.000011227 -0.000020583 0.000008069 0.000004353 -0.000004889 -0.000004101 -0.000000714 -0.000014863 -0.000000937 0.000007685 0.000019638 0.000012619 0.000013586 0.000002817 0.000005027 -0.000000525 0.000005469 0.000000642 -0.000002254 0.000012283 0.000002061 -0.000001034 0.000024211 0.000001965 -0.000005280 0.000000210 0.000010308 -0.000001808 0.000004219 0.000001645 0.000000926 0.000007693 -0.000001833 -0.000010127 0.000005043 0.000001119 -0.000007933 0.000008171 -0.000001758 -0.000004028 280.19019999999983 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000134367 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25514.inp" -scrdir="/scratch/" chk=000134367-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 000134367 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000046 0.037820 0.012513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.8232605985 252 592 252 78 78 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 38 38 38 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 0 280.19019999999983 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733797 0.000000 4.744785 2.678333 0.000000 7.616445 9.063418 8.628352 0.000000 4.254707 6.855462 8.760640 7.866867 0.000000 1.403660 2.439284 3.676313 6.813949 5.171627 0.000000 1.424468 4.089826 6.028471 7.351840 2.834008 2.456845 0.000000 5.783361 8.362922 10.259580 8.559410 1.530081 6.681961 4.363826 0.000000 3.706604 6.346174 8.423262 8.226123 1.417715 4.819423 2.432368 2.564352 0.000000 3.756285 6.169370 7.854301 7.213621 1.419222 4.419509 2.433349 2.565732 2.435108 0.000000 3.775213 4.239811 3.778537 4.961907 6.558713 2.463927 4.386682 7.919370 6.475367 5.640279 0.000000 2.485676 3.721251 4.215665 5.410475 5.238753 1.408205 2.974874 6.655388 5.077613 4.412647 1.423973 0.000000 2.408231 5.027064 7.136228 7.993293 2.466064 3.604591 1.408910 3.868734 1.411979 2.822955 5.494929 4.075768 0.000000 2.486551 4.800422 6.450749 6.943835 2.466735 3.047679 1.413030 3.868925 2.823975 1.410628 4.476470 3.206810 2.455825 0.000000 2.389459 1.386837 2.359000 7.704237 6.455659 1.421379 3.681827 7.971348 6.066025 5.657749 2.852989 2.451974 4.782822 4.250505 0.000000 3.692370 2.439864 1.412864 7.382033 7.553144 2.443471 4.876799 9.041579 7.261897 6.646971 2.444019 2.808728 6.021940 5.260126 1.419699 0.000000 4.238158 3.727408 2.501680 6.127651 7.612751 2.838327 5.171628 9.034974 7.450070 6.655061 1.426159 2.455319 6.329905 5.366938 2.463835 1.401120 0.000000 5.014939 5.701680 4.984135 3.644670 7.110854 3.816294 5.365472 8.323310 7.169729 6.202453 1.462429 2.530546 6.377675 5.262478 4.314974 3.768604 2.483094 0.000000 6.588087 9.155962 10.767446 7.879869 2.555281 7.245956 5.181259 1.518275 3.760333 3.042636 8.051056 6.945588 4.934619 4.408051 8.577809 9.483594 9.269424 8.205077 0.000000 5.440097 6.658341 6.275572 2.420897 6.681051 4.481049 5.448889 7.727189 6.859521 5.872100 2.550192 3.074988 6.302698 5.207121 5.290787 4.986418 3.794900 1.375631 7.424538 0.000000 7.605206 10.046150 11.592611 8.521320 3.665601 8.205998 6.222839 2.550346 4.967226 3.883875 8.918792 7.893578 6.113794 5.263595 9.481252 10.340378 10.106081 9.015229 1.356711 8.221596 0.000000 6.899853 8.066142 7.437284 1.265607 7.794306 5.940022 6.843106 8.681274 8.062819 7.020790 3.867925 4.536604 7.628989 6.514185 6.686547 6.237298 4.937337 2.469273 8.172638 1.465574 8.869321 0.000000 6.222068 8.864046 10.836397 8.987172 2.157141 7.197803 4.836466 1.108847 2.633509 3.449613 8.481154 7.186562 4.040058 4.617931 8.506297 9.612558 9.617957 8.874560 2.154450 8.236358 3.219637 9.166082 0.000000 6.214631 8.641323 10.652509 9.482140 2.171325 7.187076 4.837639 1.108675 3.155597 2.992799 8.584883 7.306712 4.398027 4.279438 8.385571 9.509463 9.611625 9.080096 2.149042 8.568925 2.652834 9.559044 1.775214 0.000000 4.575504 7.155108 9.304154 8.919021 2.178332 5.735826 3.423416 2.766571 1.096600 3.431740 7.395992 6.006120 2.169571 3.920557 6.950783 8.167550 8.374012 8.055733 4.054768 7.687322 5.279074 8.836603 2.383798 3.324586 0.000000 4.649883 6.877404 8.374726 7.192938 2.176214 5.133604 3.426372 2.762984 3.429126 1.096101 6.060189 4.986882 3.919054 2.170524 6.311327 7.178456 7.085683 6.473298 2.776186 6.061506 3.276880 7.080350 3.807044 3.037792 4.338986 0.000000 2.734498 4.595938 5.307551 4.882375 4.489555 2.159928 2.692933 5.827601 4.412214 3.759823 2.188147 1.093052 3.623343 2.791068 3.435185 3.901617 3.450421 2.774365 6.025719 2.791935 7.020559 4.221430 6.323648 6.574460 5.318629 4.338218 0.000000 2.596731 4.934265 7.119607 8.526883 3.464461 3.817802 2.164113 4.756678 2.193907 3.916606 5.800882 4.431374 1.093866 3.437878 4.835743 6.098730 6.515128 6.754820 5.884023 6.776085 7.102729 8.112982 4.742364 5.270183 2.521854 5.012673 4.113880 0.000000 2.743775 4.537871 5.875266 6.725851 3.458268 2.861836 2.182068 4.745703 3.918584 2.181321 3.992541 2.938374 3.446696 1.094745 3.884075 4.718224 4.776674 4.790121 5.081830 4.884592 5.763236 6.181689 5.586783 5.080606 5.015142 2.505855 2.764144 4.337439 0.000000 5.335125 4.613729 2.788353 6.198740 8.621343 3.935636 6.250405 10.011628 8.502768 7.626686 2.188635 3.451027 7.406324 6.376314 3.457832 2.175807 1.097311 2.689635 10.155872 4.064389 10.948870 4.946974 10.608806 10.603344 9.425127 7.983000 4.361220 7.585917 5.725135 0.000000 5.928654 6.232086 5.028950 3.898329 8.198731 4.639878 6.394016 9.403696 8.262151 7.251448 2.176149 3.480676 7.434482 6.287333 4.872186 4.027193 2.628959 1.102349 9.242576 2.114397 10.003462 2.633246 9.969034 10.147043 9.148673 7.471703 3.855879 7.769739 5.731870 2.361333 0.000000 6.547183 9.164000 10.602668 6.983615 2.869738 7.071234 5.188583 2.228273 3.900176 3.282123 7.615256 6.588760 4.960620 4.488819 8.452666 9.262603 8.914412 7.619705 1.100700 6.718917 2.125583 7.367137 2.604998 3.114641 4.200997 3.116530 5.586650 5.864654 5.142797 9.755002 8.645382 0.000000 3.716177 0.995375 2.125164 9.585509 7.833118 3.252756 5.073251 9.336702 7.341492 7.099882 4.648323 4.398042 6.019536 5.720196 1.946136 2.443455 3.840446 6.079597 10.103411 7.164711 10.963108 8.516224 9.854362 9.596637 8.145005 7.757483 5.362249 5.892797 5.359915 4.547924 6.454039 10.104764 0.000000 4.944606 6.581773 6.643136 2.676439 5.680746 4.228013 4.716452 6.682732 5.886824 4.967227 2.877452 2.862191 5.455924 4.445429 5.280196 5.270608 4.275065 2.174547 6.387765 1.096608 7.244115 2.187844 7.161518 7.559557 6.689024 5.195610 2.210546 5.995562 4.295170 4.769040 3.116257 5.664722 7.217485 0.000000 5.607115 3.663788 0.986272 8.626607 9.529402 4.436244 6.845044 11.012426 9.242075 8.574845 4.022266 4.741491 7.976990 7.188759 3.225068 2.007985 2.612761 5.016435 11.430295 6.370641 12.229377 7.391984 11.606757 11.437504 10.135953 9.035206 5.825981 7.981091 6.549855 2.485805 4.843484 11.212876 3.081003 6.887169 0.000000 8.319172 10.731741 12.091854 8.268549 4.561835 8.783147 6.970778 3.547382 5.862092 4.628949 9.223600 8.320094 6.951593 5.939949 10.064215 10.813334 10.452614 9.154467 2.144587 8.258493 1.095639 8.736196 4.142257 3.745886 6.196210 3.910979 7.418712 7.949128 6.325061 11.223299 10.089645 2.471358 11.626013 7.324507 12.665086 0.000000 7.917657 10.255091 11.925843 9.475871 3.985010 8.608314 6.549876 2.817602 5.278898 4.202077 9.513696 8.445009 6.437245 5.579010 9.814905 10.739245 10.619346 9.725715 2.145830 9.031709 1.097612 9.751623 3.517255 2.459021 5.565577 3.568061 7.650864 7.421732 6.056546 11.489565 10.713536 3.113922 11.161143 8.075008 12.600280 1.868276 0.000000 7.510594 8.336407 7.340872 2.075468 8.780965 6.411235 7.618563 9.722181 9.019368 7.938654 4.102235 5.053184 8.484728 7.321184 6.950894 6.279813 4.901265 2.641759 9.235632 2.187081 9.900135 1.122388 10.233226 10.570966 9.819801 7.989757 4.951149 8.921004 6.883753 4.661641 2.316144 8.457808 8.666263 3.143640 7.147422 9.755177 10.755082 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,19,20,8,18,9,10,13,14,22,17,12,5,11,7,16,6,15,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:38OOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s5;s5;;s6s11;s7s9;s7s10;s2s6;s3s15;s11s16;s11;s8;s18;s19;s4s20;s8;s8;s9;s10;s12;s13;s14;s17;s18;s19;s2;s20;s3;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931101 0.1546060 0.1075292 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= 13530 NPrTT= 69888 LenC2= 11188 LenP2D= 35069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.724850146233 -994.662152361061 0.062697785173 -994.864062343164 -0.201909982103 -992.847891311788 2.016171031376 -994.941165715461 -2.093274403674 -995.059383986541 -0.118218271080 -995.069705284471 -0.010321297930 -995.072032187184 -0.002326902713 -995.072838999178 -0.000806811994 -995.072856521494 -0.000017522316 -995.072858944503 -0.000002423009 -995.072873066502 -0.000014121999 -995.072873255972 -0.000000189470 -995.072873242997 0.000000012975 -995.072873437515 -0.000000194518 -995.072873452221 -0.000000014706 -995.072873453257 -0.000000001035 -995.072873453371 -0.000000000115 -995.072873453389 -0.000000000018 -995.072873453 19 9.902441954560e+02 -5.504509486625e+03 1.927369157117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227768. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.21D+03 2.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.94D+02 3.29D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.41D+00 1.23D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.44D-03 2.39D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.12D-07 3.63D-05. 15 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.56D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.62D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.686 32.662 299.432 10.578 -7.058 136.946 507.196 135.925 704.354 41.011 -9.311 266.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3230.900S 2017-07-13T01:13:35.000+02:00 -18.82755 -18.81175 -18.80925 -18.75003 -9.99424 -9.99021 -9.98890 -9.97561 -9.97334 -9.94180 -9.93946 -9.93365 -9.92474 -9.92068 -9.91647 -9.91600 -9.91384 -9.91350 -9.91223 -9.91046 -9.90929 -9.89548 -1.01218 -0.99622 -0.98045 -0.93714 -0.80749 -0.78850 -0.74691 -0.73096 -0.70653 -0.69231 -0.68648 -0.67673 -0.62780 -0.61104 -0.60248 -0.56994 -0.55586 -0.53376 -0.52425 -0.51981 -0.50381 -0.50132 -0.47945 -0.46127 -0.44090 -0.43786 -0.43295 -0.41340 -0.40745 -0.40733 -0.40132 -0.39318 -0.38644 -0.38340 -0.37360 -0.35964 -0.35565 -0.35319 -0.34708 -0.34275 -0.33748 -0.33729 -0.32663 -0.32465 -0.32044 -0.32022 -0.30785 -0.29972 -0.29521 -0.25279 -0.23690 -0.23464 -0.22740 -0.20668 -0.19593 -0.19515 -0.11056 -0.05454 -0.04781 -0.03613 -0.03028 -0.02382 -0.00969 0.02037 0.03948 0.07027 0.07928 0.08291 0.08778 0.09464 0.09767 0.11015 0.11499 0.11945 0.12408 0.12672 0.13918 0.14346 0.14600 0.15028 0.15306 0.15791 0.16821 0.17028 0.17665 0.17907 0.19616 0.20771 0.21589 0.22289 0.22389 0.22631 0.24118 0.24727 0.25528 0.25735 0.26506 0.27168 0.27374 0.28212 0.28634 0.29533 0.29675 0.29958 0.31329 0.31420 0.31973 0.32293 0.32664 0.33100 0.33604 0.33798 0.34165 0.34567 0.35370 0.36032 0.36646 0.36832 0.37337 0.37803 0.38489 0.39046 0.39408 0.39879 0.40221 0.40794 0.41307 0.41878 0.42088 0.43307 0.43492 0.44162 0.44548 0.46493 0.46749 0.47182 0.48285 0.48467 0.48822 0.50824 0.52348 0.52740 0.53379 0.55047 0.55609 0.57472 0.59149 0.60041 0.60830 0.62105 0.62544 0.62910 0.63966 0.64522 0.65828 0.68276 0.69986 0.70820 0.71754 0.72019 0.72655 0.75519 0.76490 0.77137 0.78596 0.81008 0.82516 0.83553 0.84132 0.85947 0.87404 0.88740 0.89148 0.90476 0.91390 0.93362 0.95376 0.96306 0.97458 0.98855 0.99109 1.00099 1.01143 1.03996 1.06203 1.07005 1.07910 1.08325 1.09445 1.11359 1.12450 1.17397 1.18202 1.19722 1.21445 1.25509 1.26052 1.28595 1.30467 1.36349 1.37247 1.38711 1.44362 1.46663 1.67598 1.68325 1.74301 1.81397 22.23030 22.30308 22.42941 22.44062 22.49951 22.51809 22.55241 22.57259 22.59525 22.61448 22.64652 22.65943 22.68599 22.69238 22.71155 22.72027 22.76835 22.77366 41.48146 41.50915 41.53687 41.57165 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281723 -0.383732 -0.493518 -0.216557 0.500256 0.272648 0.331667 -0.622442 -0.429715 -0.358277 0.647414 -0.553170 -0.379639 -0.358920 -0.038022 0.231709 -0.592074 -0.325804 -0.026861 -0.230165 -0.586796 -0.131050 0.216291 0.225379 0.235505 0.247962 0.271920 0.259411 0.263968 0.231497 0.222919 0.234202 0.392542 0.253634 0.379688 0.218628 0.218552 0.152674 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 O O O O C C C C C C C C C C C C C C C C C C -0.281723 0.008810 -0.113830 -0.216557 0.500256 0.272648 0.331667 -0.180772 -0.194210 -0.110315 0.647414 -0.281250 -0.120228 -0.094952 -0.038022 0.231709 -0.360577 -0.102885 0.207341 0.023468 -0.149616 0.021623 0.00000 -1.42877039e+00 -1.15786724e+00 -6.30087184e-01 2.89685612e+02 3.26620607e+01 2.99431771e+02 1.05781409e+01 -7.05839313e+00 1.36945827e+02 -3.8386 -3.2343 -0.0005 0.0002 0.0005 4.2587 15.2304 22.3113 29.3471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1205 22.2920 29.3448 46.2988 59.6820 71.0832 81.8651 119.5954 122.3862 133.4458 172.5307 196.1417 203.9351 238.8463 256.1553 259.0174 277.1498 289.8420 296.8343 304.5125 367.3270 382.6983 391.9508 397.6837 413.0162 452.4885 489.3579 510.2336 523.8944 536.3737 554.0917 570.6159 614.3037 619.5062 628.5249 656.3350 663.3288 711.4628 736.2455 770.4138 796.3817 814.6730 815.1042 835.8814 843.5038 869.9971 886.9582 907.6537 935.0460 949.0068 956.7259 963.0926 973.7056 980.7609 997.3542 1000.6866 1008.0346 1016.1912 1102.7729 1105.8860 1116.5487 1140.3379 1154.9548 1168.5456 1193.0080 1201.8796 1213.0712 1220.1701 1229.6959 1256.9319 1279.3412 1286.3729 1292.4914 1303.9101 1309.4900 1344.5929 1377.7923 1379.7406 1409.9681 1421.8603 1425.2687 1443.3114 1454.5945 1491.6326 1520.1280 1587.2830 1591.0509 1599.6598 1608.8207 1619.3266 1633.7763 1655.5308 2846.4386 2967.1508 3017.5216 3070.0893 3083.8725 3097.4697 3125.3618 3128.5351 3133.7280 3138.7706 3158.4620 3169.7032 3170.6949 3196.4543 3502.7610 3630.7050 6.3261 3.5629 4.7410 4.8647 4.9134 4.3489 3.5205 2.2821 4.4913 4.2144 5.9406 5.6780 3.6484 4.1185 4.9382 1.1428 5.8480 5.0577 4.0199 6.3893 4.8362 3.0665 2.8423 3.6298 2.9478 4.5489 3.9665 1.1114 2.7064 4.7260 5.1787 4.6540 3.0618 2.8649 6.6791 2.8064 5.8434 3.6450 3.5846 3.9499 5.5194 2.8615 1.5354 1.2621 2.0010 1.4717 1.8035 1.4435 2.1034 1.3923 1.3572 1.6479 1.3523 5.1152 3.8085 1.2495 2.7556 1.1531 1.7589 1.4711 1.5637 3.1266 1.6079 1.6285 1.5031 2.0461 1.4642 2.2118 1.5326 1.9977 1.3986 1.6094 1.2580 1.4583 1.4059 3.4837 4.8914 1.4628 2.9059 3.2574 1.2217 6.2056 1.1066 2.5080 3.6843 7.1635 6.8867 6.1315 6.9590 6.6085 5.3149 4.6833 1.0841 1.0591 1.0999 1.0884 1.0624 1.0916 1.0918 1.0897 1.0884 1.0918 1.0958 1.0953 1.0911 1.1143 1.0647 1.0668 0.0009 0.0010 0.0024 0.0061 0.0103 0.0129 0.0139 0.0192 0.0396 0.0442 0.1042 0.1287 0.0894 0.1384 0.1909 0.0452 0.2647 0.2503 0.2087 0.3491 0.3845 0.2646 0.2573 0.3382 0.2963 0.5487 0.5596 0.1705 0.4377 0.8011 0.9368 0.8928 0.6808 0.6478 1.5546 0.7123 1.5149 1.0871 1.1448 1.3813 2.0624 1.1189 0.6010 0.5195 0.8388 0.6563 0.8359 0.7007 1.0835 0.7388 0.7319 0.9006 0.7554 2.8989 2.2321 0.7372 1.6497 0.7016 1.2603 1.0600 1.1486 2.3955 1.2637 1.3102 1.2604 1.7414 1.2695 1.9402 1.3654 1.8596 1.3487 1.5691 1.2382 1.4608 1.4204 3.7108 5.4708 1.6408 3.4037 3.8800 1.4622 7.6165 1.3795 3.2878 5.0161 10.6337 10.2715 9.2443 10.6124 10.2098 8.3586 7.5628 5.1753 5.4938 5.9009 6.0441 5.9528 6.1706 6.2835 6.2842 6.2975 6.3375 6.4406 6.4839 6.4629 6.7079 7.6967 8.2854 2.0134 0.4655 2.6552 1.5079 2.3708 1.2931 1.2328 3.9053 1.8892 0.3930 6.5155 2.3998 2.7483 2.2430 4.2358 154.2918 3.9767 13.9690 17.1049 4.3366 4.5802 2.2059 2.8400 2.6622 0.5779 3.8694 11.4852 127.5398 5.0593 14.8341 5.7728 30.9666 7.4785 8.8741 3.7202 12.7211 19.2110 2.9886 3.5257 0.3504 8.0127 28.9296 30.2411 1.9829 47.9535 3.7399 7.1324 19.4785 10.3229 79.9793 0.9529 10.5013 0.0698 247.6453 62.3055 56.3269 35.8363 23.6458 59.9193 22.5781 4.3436 276.7319 17.5269 170.7640 76.0793 27.9476 69.4575 194.6597 45.6975 131.6562 17.3495 241.6678 5.1977 79.9220 26.8521 31.7144 1.6008 65.8751 2.0773 32.6564 6.8285 85.5463 27.3824 176.0705 163.7766 99.9458 274.4730 141.8640 71.3739 18.7151 201.7413 19.3897 155.8451 31.4276 13.9294 19.5799 15.9085 6.9900 9.4397 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