Gaussian 09 GINC-KIMIK2077 CBGUSER 000057650 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7424.inp" -scrdir="/scratch/" chk=000057650.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 000057650 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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 1 2 2 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 11 5 11 28 23 24 6 8 9 13 8 10 12 25 10 26 27 14 29 30 31 17 32 15 16 18 33 19 34 21 35 20 36 20 37 38 22 39 23 24 1.2416 1.4166 1.402 1.0148 1.1606 1.1605 1.3859 1.3864 1.3948 1.4582 1.3949 1.3949 1.4915 1.0789 1.3947 1.0876 1.0868 1.4541 1.0952 1.0947 1.0952 1.3518 1.0881 1.3948 1.395 1.3949 1.087 1.3949 1.0859 1.4521 1.0864 1.3947 1.0861 1.395 1.0861 1.0861 1.3469 1.0901 1.4274 1.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 2 2 6 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 1 1 2 7 7 7 29 29 30 6 6 17 11 11 15 14 14 18 14 14 19 13 13 21 15 15 20 16 16 20 18 18 19 17 17 22 21 21 23 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 11 28 28 6 8 8 9 13 13 10 12 12 7 25 25 10 26 26 9 27 27 2 14 14 29 30 31 30 31 31 17 32 32 15 16 16 18 33 33 19 34 34 21 35 35 20 36 36 20 37 37 19 38 38 22 39 39 23 24 24 128.5028 114.1272 117.3084 120.6307 118.1061 121.2632 119.3781 122.1898 118.4321 119.9999 120.0261 119.974 119.3562 125.0576 115.5861 120.0003 120.997 119.0027 120.0024 120.8056 119.1919 125.0239 119.0784 115.8869 111.7214 110.1054 110.5881 108.1483 107.1838 108.9921 125.4735 114.5216 120.0047 119.9987 120.0049 119.9964 120.0076 121.1882 118.8035 119.9948 122.7266 117.2343 123.1038 118.2978 118.5982 119.9972 120.0168 119.986 119.9981 120.0347 119.9649 120.0059 120.0042 119.9898 126.6435 115.1988 118.1577 122.2359 118.5902 119.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 3 4 3 4 23 24 23 24 22 22 22 22 38 1 38 1 -1 -1 -2 -2 180.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1285 179.6801 180.0412 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 11 11 28 28 5 5 28 28 2 2 8 8 2 2 6 6 5 5 13 13 5 5 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 26 26 1 1 2 2 6 6 32 32 11 11 16 16 11 11 15 15 14 14 33 33 14 14 34 34 13 13 35 35 15 15 36 36 16 16 37 37 17 17 39 39 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 6 8 6 8 1 14 1 14 9 13 9 13 7 25 7 25 10 26 10 26 17 32 17 32 5 25 5 25 9 27 9 27 29 30 31 29 30 31 7 27 7 27 15 16 15 16 21 35 21 35 18 33 18 33 19 34 19 34 20 36 20 36 20 37 20 37 22 39 22 39 19 38 19 38 18 38 18 38 23 24 23 24 -179.9927 -0.0045 -2.9561 177.0321 0.0083 -178.7839 -176.9479 4.2599 -179.9948 0.0214 0.0174 -179.9665 -179.9966 -0.1325 -0.0084 179.8557 -0.0212 -179.9318 179.9633 0.0527 -91.1915 88.9306 88.8245 -91.0534 0.0033 -179.8734 179.9243 0.0477 -0.0073 179.8899 -179.9284 -0.0312 166.5609 -73.249 47.2621 -13.518 106.6722 -132.8168 0.0163 -179.8826 179.9287 0.0298 28.1566 -151.8645 -152.9751 27.0038 -179.6648 0.1838 0.2068 -179.9445 179.9902 0.304 0.0114 -179.6749 -179.9809 2.507 -0.002 -177.5142 -0.0144 -179.9536 179.6793 -0.2599 -0.0043 -179.4542 177.6419 -1.8079 179.9995 -0.0227 0.1513 -179.8709 0.008 179.8941 179.9472 -0.1667 0.0013 -179.8847 179.4515 -0.4345 -179.9954 0.0177 0.0273 -179.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12673 LenP2D= 39527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00548 0.00598 0.01322 0.01406 0.01474 0.01641 0.01675 0.01896 0.01945 0.02015 0.02057 0.02088 0.02094 0.02125 0.02149 0.02155 0.02157 0.02157 0.02158 0.02159 0.02160 0.02170 0.02199 0.02207 0.02214 0.02241 0.02356 0.02716 0.02781 0.02793 0.04634 0.06522 0.07089 0.07301 0.07317 0.07679 0.09171 0.12911 0.14752 0.15904 0.15938 0.15996 0.15998 0.15999 0.16001 0.16003 0.16013 0.16022 0.16037 0.16095 0.16107 0.16327 0.20585 0.21721 0.22005 0.22015 0.22223 0.22399 0.23276 0.23368 0.23400 0.24589 0.24733 0.24997 0.25048 0.25093 0.25632 0.29982 0.30809 0.33357 0.34182 0.34207 0.34255 0.34804 0.35014 0.35087 0.35151 0.35193 0.35237 0.35257 0.35268 0.35294 0.35315 0.36000 0.37001 0.38126 0.39636 0.40347 0.41290 0.41434 0.42198 0.42525 0.42768 0.43961 0.44873 0.45509 0.45765 0.46394 0.46483 0.46524 0.47392 0.47824 0.48199 0.50977 0.53156 0.55256 0.56372 0.83428 1.09083 1.27441 RFO step: Lambda=-5.49025126D-07. 1 2 3 0.00222760 0.00000122 0.00000000 0.00000060 0.00000017 0.00000017 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 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 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 2.39512 2.67976 2.65583 1.92832 2.26337 2.26323 2.73214 2.67733 2.69786 2.75448 2.67212 2.68870 2.86418 2.06285 2.64783 2.06850 2.06985 2.84685 2.08429 2.09209 2.08762 2.61922 2.08275 2.68108 2.68591 2.66351 2.06875 2.66819 2.07440 2.71022 2.07316 2.67466 2.06951 2.67221 2.06966 2.07000 2.63861 2.07623 2.71247 2.71655 2.24834 2.02661 2.00823 2.06766 2.11757 2.09706 2.05077 2.12379 2.10785 2.07709 2.09572 2.11034 2.11320 2.07083 2.09915 2.12594 2.07744 2.07891 2.10123 2.08916 2.09259 2.15378 2.12746 2.00181 1.94931 1.93250 1.94423 1.87972 1.89015 1.86458 2.21219 2.05149 2.01840 2.04556 2.15603 2.08119 2.10139 2.06379 2.11798 2.09905 2.11419 2.06855 2.12867 2.10136 2.05307 2.09658 2.09185 2.09476 2.09640 2.09138 2.09532 2.09147 2.09719 2.09447 2.18481 2.05930 2.03908 2.11163 2.12179 2.04976 3.13724 3.12223 3.14242 3.13905 -2.96604 0.22091 0.17009 -2.92614 0.09396 -3.06543 -3.04222 0.08158 -3.04624 0.13735 0.05054 -3.04906 3.06284 -0.07965 -0.03264 3.10806 -0.03250 -3.12806 3.06750 -0.02805 -2.88427 0.31024 0.30068 -2.78800 -0.00517 3.13733 3.12814 -0.01255 0.02387 -3.13975 -3.10936 0.01021 2.92084 -1.26761 0.80472 -0.22921 1.86553 -2.34532 -0.00443 -3.12396 3.09109 -0.02844 0.39302 -2.71795 -2.73108 0.44113 -3.08797 0.06816 0.00158 -3.12547 -3.13738 -0.00172 -0.02504 3.11062 3.13044 0.04651 0.02006 -3.06387 0.01055 -3.13310 -3.12492 0.01461 -0.00060 -3.12782 3.08482 -0.04240 -3.13443 0.00555 -0.00699 3.13298 0.00915 3.13869 -3.13038 -0.00085 -0.01410 3.13954 3.11308 -0.01647 3.13283 -0.00891 -0.00716 3.13428 0.00000 -0.00007 -0.00009 0.00006 -0.00018 -0.00018 -0.00002 -0.00004 0.00000 0.00015 -0.00003 0.00001 0.00001 0.00004 0.00008 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00009 -0.00002 -0.00003 0.00001 0.00007 -0.00004 -0.00003 -0.00016 0.00010 0.00006 -0.00006 -0.00012 0.00017 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00004 -0.00009 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00014 -0.00005 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00013 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00011 0.00010 -0.00007 -0.00018 -0.00014 0.00001 0.00005 -0.00014 -0.00025 0.00004 -0.00007 -0.00007 -0.00008 -0.00012 -0.00013 -0.00030 -0.00015 -0.00054 -0.00040 0.00007 -0.00005 0.00018 0.00006 0.00003 0.00015 0.00005 0.00017 0.00000 0.00005 -0.00014 -0.00009 0.00000 -0.00012 -0.00017 0.00010 -0.00012 -0.00013 0.00001 -0.00007 0.00004 0.00033 0.00001 0.00006 0.00005 0.00008 0.00015 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00005 0.00000 0.00007 -0.00002 -0.00001 0.00001 -0.00002 0.00009 0.00015 -0.00008 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00010 -0.00002 -0.00003 0.00003 0.00012 -0.00011 -0.00001 -0.00036 0.00024 0.00012 -0.00011 -0.00025 0.00037 -0.00009 0.00001 0.00008 0.00003 -0.00023 0.00020 0.00001 -0.00006 0.00006 0.00004 -0.00013 0.00010 0.00005 0.00015 -0.00020 -0.00010 0.00011 -0.00003 -0.00003 0.00008 -0.00003 0.00026 -0.00010 -0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 -0.00008 0.00010 -0.00009 0.00001 0.00007 -0.00002 -0.00004 0.00006 0.00003 -0.00009 0.00006 -0.00001 -0.00001 0.00002 -0.00006 0.00019 -0.00013 0.00005 0.00000 -0.00005 -0.00159 0.00046 0.00027 -0.00027 0.00052 0.00043 0.00006 -0.00002 -0.00087 -0.00116 -0.00042 -0.00070 -0.00002 -0.00012 0.00006 -0.00003 -0.00010 0.00000 -0.00017 -0.00008 0.00011 -0.00001 0.00019 0.00006 0.00178 0.00093 0.00169 0.00085 0.00010 0.00001 -0.00005 -0.00014 0.00007 0.00031 0.00022 0.00046 -0.00164 -0.00167 -0.00166 -0.00180 -0.00183 -0.00181 -0.00018 -0.00041 -0.00005 -0.00029 -0.00048 -0.00036 -0.00020 -0.00008 -0.00031 -0.00014 0.00052 0.00069 0.00034 -0.00005 0.00022 -0.00017 -0.00022 -0.00029 -0.00009 -0.00016 -0.00021 -0.00036 0.00019 0.00004 -0.00005 -0.00022 0.00002 -0.00015 -0.00043 -0.00035 -0.00060 -0.00052 0.00007 -0.00006 0.00021 0.00009 0.00006 0.00019 0.00023 0.00035 0.00012 0.00017 0.00005 0.00010 2.39512 2.67965 2.65566 1.92842 2.26325 2.26310 2.73215 2.67725 2.69790 2.75481 2.67213 2.68876 2.86423 2.06293 2.64798 2.06847 2.06982 2.84684 2.08433 2.09209 2.08762 2.61926 2.08275 2.68115 2.68589 2.66350 2.06876 2.66817 2.07449 2.71037 2.07308 2.67467 2.06952 2.67225 2.06966 2.06998 2.63872 2.07621 2.71243 2.71658 2.24846 2.02649 2.00822 2.06731 2.11781 2.09718 2.05065 2.12355 2.10821 2.07700 2.09573 2.11042 2.11323 2.07060 2.09935 2.12594 2.07737 2.07897 2.10126 2.08903 2.09268 2.15382 2.12761 2.00160 1.94920 1.93260 1.94420 1.87969 1.89023 1.86455 2.21245 2.05139 2.01828 2.04557 2.15602 2.08119 2.10140 2.06375 2.11802 2.09903 2.11411 2.06865 2.12859 2.10137 2.05314 2.09656 2.09180 2.09482 2.09643 2.09129 2.09538 2.09146 2.09718 2.09448 2.18474 2.05949 2.03895 2.11167 2.12180 2.04971 3.13564 3.12270 3.14269 3.13878 -2.96552 0.22135 0.17015 -2.92617 0.09309 -3.06658 -3.04264 0.08088 -3.04626 0.13723 0.05061 -3.04909 3.06274 -0.07965 -0.03281 3.10798 -0.03239 -3.12807 3.06770 -0.02799 -2.88249 0.31117 0.30237 -2.78716 -0.00506 3.13734 3.12809 -0.01270 0.02394 -3.13944 -3.10914 0.01067 2.91920 -1.26928 0.80306 -0.23100 1.86370 -2.34714 -0.00461 -3.12437 3.09103 -0.02873 0.39254 -2.71831 -2.73128 0.44105 -3.08828 0.06803 0.00210 -3.12478 -3.13704 -0.00177 -0.02482 3.11045 3.13022 0.04622 0.01996 -3.06403 0.01035 -3.13345 -3.12473 0.01466 -0.00065 -3.12803 3.08483 -0.04255 -3.13485 0.00520 -0.00759 3.13246 0.00922 3.13863 -3.13017 -0.00076 -0.01404 3.13972 3.11331 -0.01612 3.13296 -0.00874 -0.00711 3.13438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000042 0.009384 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.221418e-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 1 2 2 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 11 5 11 28 23 24 6 8 9 13 8 10 12 25 10 26 27 14 29 30 31 17 32 15 16 18 33 19 34 21 35 20 36 20 37 38 22 39 23 24 1.2674 1.4181 1.4054 1.0204 1.1977 1.1976 1.4458 1.4168 1.4276 1.4576 1.414 1.4228 1.5157 1.0916 1.4012 1.0946 1.0953 1.5065 1.103 1.1071 1.1047 1.386 1.1021 1.4188 1.4213 1.4095 1.0947 1.4119 1.0977 1.4342 1.0971 1.4154 1.0951 1.4141 1.0952 1.0954 1.3963 1.0987 1.4354 1.4375 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 5 5 11 2 2 6 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 1 1 2 7 7 7 29 29 30 6 6 17 11 11 15 14 14 18 14 14 19 13 13 21 15 15 20 16 16 20 18 18 19 17 17 22 21 21 23 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 11 28 28 6 8 8 9 13 13 10 12 12 7 25 25 10 26 26 9 27 27 2 14 14 29 30 31 30 31 31 17 32 32 15 16 16 18 33 33 19 34 34 21 35 35 20 36 36 20 37 37 19 38 38 22 39 39 23 24 24 128.8201 116.116 115.0632 118.4684 121.3278 120.1527 117.5003 121.6845 120.7708 119.0087 120.076 120.9136 121.0776 118.6499 120.2725 121.8071 119.0285 119.1127 120.3915 119.7001 119.8964 123.4025 121.8944 114.6951 111.6871 110.7239 111.3962 107.7001 108.2973 106.8328 126.7491 117.5418 115.6458 117.2022 123.5315 119.2435 120.4009 118.2467 121.3515 120.2667 121.1341 118.5191 121.964 120.399 117.632 120.1249 119.854 120.021 120.1147 119.8272 120.0531 119.8323 120.16 120.0041 125.1801 117.989 116.8308 120.9873 121.5699 117.4429 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 3 4 3 23 24 23 22 22 22 38 1 38 -1 -1 -2 179.7505 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 178.8908 180.0475 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 11 11 28 28 5 5 28 28 2 2 8 8 2 2 6 6 5 5 13 13 5 5 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 26 26 1 1 2 2 6 6 32 32 11 11 16 16 11 11 15 15 14 14 33 33 14 14 34 34 13 13 35 35 15 15 36 36 16 16 37 37 17 17 39 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 6 8 6 8 1 14 1 14 9 13 9 13 7 25 7 25 10 26 10 26 17 32 17 32 5 25 5 25 9 27 9 27 29 30 31 29 30 31 7 27 7 27 15 16 15 16 21 35 21 35 18 33 18 33 19 34 19 34 20 36 20 36 20 37 20 37 22 39 22 39 19 38 19 38 18 38 18 38 23 24 23 -169.9415 12.6574 9.7453 -167.6557 5.3834 -175.6359 -174.3063 4.6745 -174.5366 7.8693 2.896 -174.6981 175.4876 -4.5634 -1.8702 178.0788 -1.8622 -179.2246 175.7551 -1.6073 -165.2563 17.7754 17.2275 -159.7408 -0.296 179.7558 179.229 -0.7192 1.3677 -179.8943 -178.1532 0.5849 167.3517 -72.6289 46.107 -13.1325 106.8869 -134.3772 -0.254 -178.9896 177.1063 -1.6293 22.5184 -155.7272 -156.4794 25.275 -176.9276 3.9055 0.0905 -179.0764 -179.7586 -0.0984 -1.4347 178.2256 179.3608 2.6648 1.1491 -175.5469 0.6047 -179.5131 -179.0448 0.8373 -0.0345 -179.2106 176.7469 -2.4292 -179.5895 0.3177 -0.4005 179.5067 0.5243 179.8335 -179.3577 -0.0485 -0.8076 179.8821 178.3666 -0.9436 179.4982 -0.5107 -0.41 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346332 0.000000 10.010017 7.828496 0.000000 8.122667 6.304415 4.460084 0.000000 2.997858 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0.10096 0.08371 0.15418 1.17414 0.81427 0.72495 0.72102 0.90805 0.92167 0.92930 0.18774 0.21798 0.22364 1.17441 0.81382 0.75807 0.55910 0.89165 0.76619 0.94479 0.07270 0.22423 0.15391 1.17427 0.81379 0.75767 0.42662 0.93489 0.91717 0.79961 -0.23619 -0.07223 0.21149 1.17436 0.81398 0.75548 0.54317 0.95096 0.92925 0.74772 0.18440 0.04648 0.21203 1.17433 0.81397 0.75132 0.54626 0.92834 0.93827 0.77347 0.11372 0.10633 0.24107 1.17439 0.81397 0.76237 0.47192 0.87307 0.79750 0.95500 0.03092 0.16207 0.10282 1.17438 0.81410 0.75684 0.51371 0.93554 0.93368 0.75648 0.07157 0.03290 0.23772 1.17438 0.81409 0.75579 0.51132 0.94246 0.92491 0.75866 0.13476 -0.00166 0.23285 1.17440 0.81411 0.75924 0.51019 0.91968 0.95012 0.74980 -0.02627 0.15343 0.22607 1.17444 0.81384 0.76591 0.55394 0.87735 0.76799 0.95354 0.05406 0.17019 0.15836 1.17418 0.81413 0.74990 0.34470 0.91363 0.88402 0.88238 -0.04222 0.12576 -0.14742 1.17450 0.81363 0.78033 0.29873 0.89752 0.84860 0.83042 0.18140 0.18743 0.23247 1.17451 0.81354 0.78010 0.33030 0.80818 0.81520 0.95077 0.24268 0.20958 0.14544 0.50870 0.16629 0.51876 0.23199 0.52008 0.23439 0.50014 0.17628 0.51482 0.26172 0.51147 0.24910 0.51208 0.25116 0.51777 0.22006 0.51452 0.21069 0.52211 0.24961 0.51416 0.19716 0.51946 0.24007 0.51988 0.24119 0.51952 0.23944 0.51497 0.21822 2.5034 -0.5911 -3.5300 4.3677 -174.8934 -117.3787 -148.7873 9.3747 3.3301 2.0780 -27.8736 29.6411 -1.7675 9.3747 3.3301 2.0780 218.9948 33.2801 -31.1673 62.3289 -51.7419 -12.8827 21.8730 -3.0053 3.4239 -34.9388 -9254.3282 -5195.3641 -718.5168 554.7431 -234.6150 164.5585 -7.7106 113.1951 26.2453 -2172.8146 -1599.3483 -1195.5920 82.8097 -35.5190 -1.9753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354318 0.000000 10.587375 8.344787 0.000000 10.174140 7.906144 4.517200 0.000000 2.994198 1.418071 8.472770 7.310300 0.000000 4.405221 2.460852 7.397519 5.902862 1.445785 0.000000 4.245544 3.765148 10.213253 8.050397 2.464750 2.873470 0.000000 2.901417 2.471311 9.805833 8.251117 1.416780 2.481001 1.414023 0.000000 5.368851 3.746231 7.956914 5.633999 2.456554 1.427648 2.450462 2.817669 0.000000 5.315450 4.251170 9.354963 6.806864 2.835515 2.471862 1.422800 2.444403 1.401169 0.000000 1.267442 1.405405 9.450363 9.296000 2.546522 3.805857 4.461262 3.048487 4.996931 5.263894 0.000000 4.885571 5.008937 11.709595 9.348537 3.848906 4.388789 1.515659 2.538658 3.842308 2.556823 5.418827 0.000000 5.146790 2.892382 5.985782 5.100418 2.535484 1.457606 4.328930 3.822236 2.508395 3.799976 4.264228 5.843304 0.000000 2.427671 2.452301 9.363224 9.841227 3.828585 4.878478 5.925125 4.519012 6.197262 6.635513 1.506489 6.905216 4.960908 0.000000 2.867152 3.700961 10.422814 11.165911 5.000999 6.130378 6.905101 5.495627 7.415240 7.748609 2.497301 7.717246 6.240060 1.418765 0.000000 3.695312 2.930106 8.538286 9.309587 4.307574 5.058624 6.585730 5.247563 6.432763 7.081969 2.579777 7.709037 4.824665 1.421322 2.450160 0.000000 6.524209 4.240867 4.954960 3.742967 3.830073 2.542286 5.279023 5.018007 3.039684 4.439258 5.612547 6.769841 1.386030 6.195950 7.490355 5.860414 0.000000 4.265594 4.877462 10.698470 11.910565 6.246668 7.269798 8.258420 6.844767 8.612069 9.044185 3.806187 9.102253 7.185337 2.454259 1.409469 2.826645 8.332600 0.000000 4.861807 4.324919 8.878715 10.195935 5.709777 6.396052 7.995574 6.649378 7.785967 8.483053 3.862500 9.096865 6.002341 2.456978 2.826245 1.411947 6.909694 2.448295 0.000000 5.093634 5.130739 9.975608 11.468053 6.546686 7.385891 8.740539 7.342748 8.776996 9.371474 4.342748 9.723070 7.084751 2.837817 2.447922 2.448816 8.078781 1.415370 1.414070 0.000000 7.407892 5.103022 3.557535 3.562316 4.992035 3.845394 6.659621 6.280817 4.458667 5.858961 6.374234 8.160849 2.466296 6.674402 7.901756 6.136078 1.434186 8.549124 6.955723 8.127524 0.000000 8.789236 6.470804 2.633096 2.635063 6.289946 5.052128 7.763160 7.524276 5.424287 6.810330 7.753456 9.234585 3.768850 8.017393 9.245069 7.385966 2.512778 9.826283 8.107440 9.310044 1.396294 0.000000 9.724464 7.437524 1.197726 3.542511 7.445405 6.303800 9.087088 8.744953 6.796124 8.191196 8.622562 10.575240 4.928296 8.680629 9.819865 7.929458 3.813679 10.229893 8.437902 9.592065 2.464481 1.435376 0.000000 9.489895 7.180247 3.535809 1.197650 6.750438 5.386541 7.824347 7.831890 5.394685 6.693516 8.538891 9.216570 4.361015 8.971086 10.262000 8.395034 2.975688 10.941071 9.218173 10.466336 2.473432 1.437537 2.455344 0.000000 2.174070 2.690791 10.628556 9.293985 2.163772 3.461798 2.178839 1.091611 3.909207 3.439258 2.723180 2.748781 4.693713 4.197138 4.974157 5.130708 5.962684 6.354384 6.478947 7.004114 7.154807 8.444330 9.608727 8.832777 0.000000 6.406999 4.633312 7.416523 4.695787 3.451548 2.180122 3.436039 3.911771 1.094604 2.157276 5.950425 4.711855 2.720766 7.056862 8.305876 7.159010 2.722727 9.444817 8.458099 9.514575 4.082259 4.824154 6.233383 4.582544 5.003244 0.000000 6.325795 5.346246 9.893137 6.919349 3.930831 3.459059 2.183655 3.437510 2.166313 1.095317 6.341541 2.766265 4.672599 7.725512 8.825064 8.164948 5.093993 10.130627 9.564100 10.464258 6.500284 7.300917 8.711292 6.985478 4.347433 2.479826 0.000000 3.216951 1.020425 7.465230 7.379828 2.079935 2.587413 4.532360 3.354221 3.994020 4.772917 2.057052 5.872999 2.478250 2.508449 3.853282 2.498652 3.717522 4.817066 3.825030 4.807984 4.374450 5.735999 6.607181 6.562451 3.689771 4.708518 5.849184 0.000000 5.963913 5.895704 12.025800 9.281132 4.637104 4.910473 2.179280 3.452796 4.069302 2.673677 6.428758 1.102960 6.341535 7.906259 8.775192 8.627635 7.094815 10.151739 10.026161 10.719889 8.516457 9.475390 10.861444 9.290288 3.805866 4.749880 2.432233 6.688655 0.000000 4.895247 5.325362 12.146687 9.970268 4.253015 4.875568 2.170347 2.942215 4.415456 3.202743 5.586064 1.107085 6.287740 7.083828 7.742252 8.034746 7.278496 9.149235 9.399741 9.899456 8.623072 9.736126 11.038595 9.789467 2.963347 5.275938 3.397752 6.240676 1.784559 0.000000 4.690238 5.117175 12.277790 10.013759 4.148813 4.910342 2.176996 2.777197 4.551826 3.365242 5.327080 1.104723 6.354349 6.753571 7.505846 7.573433 7.345905 8.863760 8.921829 9.502290 8.722400 9.832258 11.155854 9.857291 2.649161 5.480021 3.655865 6.020689 1.789414 1.776055 0.000000 4.811896 2.581749 5.863349 5.811598 2.759216 2.196589 4.930740 4.151011 3.462088 4.642065 3.799079 6.418162 1.102142 4.250277 5.463911 4.067865 2.111424 6.312972 5.157862 6.183576 2.631762 4.027660 4.941676 4.915766 4.840834 3.779963 5.588400 1.933662 7.047447 6.760068 6.857347 0.000000 2.528442 3.984833 11.153981 11.690212 5.111055 6.350288 6.731837 5.364446 7.534103 7.702774 2.652251 7.378988 6.644876 2.163673 1.094737 3.432521 7.963128 2.188756 3.920622 3.448806 8.485907 9.860482 10.506193 10.826475 4.699697 8.481922 8.744796 4.367780 8.468204 7.270138 7.154696 5.938798 0.000000 4.042257 2.682983 7.856188 8.374323 3.897864 4.436363 6.192419 4.959397 5.777491 6.524400 2.839182 7.410949 4.121734 2.199672 3.453663 1.097724 5.048936 3.922884 2.163013 3.432381 5.358321 6.566179 7.181346 7.499602 5.035805 6.427736 7.579386 2.043496 8.242138 7.861428 7.319242 3.495172 4.348463 0.000000 7.117001 4.903001 5.373147 3.083045 4.229987 2.822901 5.195837 5.216374 2.793992 4.135191 6.306375 6.614084 2.159517 7.023788 8.349801 6.726052 1.097070 9.253987 7.825173 9.023256 2.172536 2.752693 4.179465 2.640710 6.241192 2.153933 4.592330 4.515912 6.771541 7.203500 7.236960 3.100039 8.775394 5.859113 0.000000 4.923209 5.828699 11.614738 12.944789 7.158326 8.228595 9.061037 7.656176 9.548103 9.916858 4.670198 9.808035 8.180524 3.444808 2.173169 3.921775 9.345550 1.095135 3.441149 2.180275 9.546671 10.823929 11.188068 11.962675 7.078267 10.402377 10.993112 5.837282 10.881951 9.767461 9.541911 7.293429 2.524276 5.017844 10.276050 0.000000 5.820535 4.995433 8.475353 10.018800 6.312790 6.822071 8.631033 7.342836 8.193946 8.993443 4.750893 9.796635 6.267560 3.447830 3.921290 2.175176 6.993555 3.441532 1.095215 2.179515 6.883553 7.909149 8.120074 9.030809 7.273558 8.768658 10.051651 4.344468 10.670643 10.179436 9.633288 5.453508 5.015525 2.481175 7.895448 4.347308 0.000000 6.164117 6.202386 10.409608 12.214002 7.619014 8.409623 9.830734 8.435250 9.810545 10.441903 5.437986 10.813750 8.022746 3.933210 3.440629 3.440787 8.940539 2.181981 2.179138 1.095395 8.868297 9.980304 10.134879 11.182436 8.093577 10.514029 11.534038 5.823548 11.809226 10.989469 10.576315 7.093506 4.357621 4.332195 9.904381 2.513629 2.510370 0.000000 7.122955 4.889090 3.486661 4.588728 5.062594 4.148051 7.013670 6.432242 5.025174 6.394987 6.023630 8.525138 2.691428 6.124037 7.261742 5.534104 2.177844 7.795646 6.224344 7.332342 1.098695 2.131108 2.643070 3.443518 7.194002 4.834525 7.147389 4.057186 9.000684 8.913884 9.036406 2.381741 7.895970 4.871996 3.133146 8.762239 6.146696 8.020375 0.000000 0.2316063 0.1272496 0.0838134 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= 258 258 259 259 259 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12295 LenP2D= 38145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1008.80458335482 -1008.80685131013 -0.002267955317 -1008.67580144646 0.131049863679 -1008.78998296031 -0.114181513852 -1009.15760804974 -0.367625089435 -1009.17105438906 -0.013446339314 -1009.18788117381 -0.016826784759 -1009.19174342016 -0.003862246349 -1009.19257718514 -0.000833764972 -1009.19299413234 -0.000416947207 -1009.19304227995 -0.000048147608 -1009.19304853762 -0.000006257667 -1009.19311470541 -0.000066167790 -1009.19312503664 -0.000010331230 -1009.19312015867 0.000004877967 -1009.19312563050 -0.000005471829 -1009.19312583968 -0.000000209182 -1009.19312584134 -0.000000001658 -1009.19312584136 -0.000000000024 -1009.19312584144 -0.000000000074 -1009.19312584146 -0.000000000024 -1009.19312584 21 1.005639051662e+03 -5.818771876444e+03 2.067958672213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. 9.84909235e-01 -2.32568153e-01 -1.38880439e+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 8 7 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 1 0.035348871 -0.021136642 0.009750041 -0.005349905 -0.000077567 -0.003918951 -0.059150338 0.039432782 -0.031216766 0.000221292 -0.015145654 0.076291076 0.027641381 0.032348309 0.008288249 -0.018792545 -0.008735622 -0.000685652 0.001732978 -0.008930555 0.002259490 0.014182851 -0.023458523 0.005085175 -0.002883033 -0.010969329 -0.001341275 -0.006685337 -0.010053315 -0.002692482 -0.017537608 -0.008994051 -0.003947702 0.004203148 -0.004986172 0.004373947 0.001777572 0.007537747 -0.014959291 -0.013295229 0.003148552 -0.006011947 0.015125790 0.004437035 -0.001995146 -0.013900625 0.009147137 0.001055612 -0.014596491 0.006413042 0.009063178 0.008348204 0.003906106 -0.001141956 -0.010258682 0.004161045 0.001592234 -0.003023446 0.013599055 -0.000873038 0.031188641 -0.012869494 -0.026832837 -0.015476857 0.005401557 0.017145368 0.052326139 -0.035209652 0.029807701 -0.007583098 0.016502771 -0.062790593 0.001900187 0.012866559 0.000831895 -0.005774879 0.000554339 -0.001660559 0.000830817 -0.006056062 0.000779684 -0.003594070 0.006494370 -0.001616304 -0.000626019 -0.005500120 -0.000353172 0.007809705 -0.000545726 -0.002655007 0.005737674 0.002214281 0.003774155 -0.004818502 0.004585494 -0.010523173 0.002715036 -0.006620090 0.000922420 -0.003623258 -0.006215554 0.002234869 -0.000875996 -0.001323237 0.008328252 0.004989207 0.003474906 -0.001103896 -0.005811703 0.002445176 0.001050163 -0.001083981 0.006446510 -0.000270428 -0.001337891 0.001710592 -0.006043335 0.076291076 0.016570992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.22956036520 -1009.22962461158 -0.000064246375 -1009.22962471957 -0.000000107992 -1009.22962500034 -0.000000280777 -1009.22962557565 -0.000000575311 -1009.22962561805 -0.000000042400 -1009.22962561932 -0.000000001270 -1009.22962561972 -0.000000000396 -1009.22962561981 -0.000000000090 -1009.22962561977 0.000000000037 -1009.22962562 10 1.004016993331e+03 -5.703584101851e+03 2.011113635640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. (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 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 -18.761840 -14.068963 -14.033570 -14.030447 -10.031885 -9.991908 -9.985518 -9.968511 -9.968354 -9.965641 -9.959372 -9.950233 -9.946618 -9.946171 -9.943652 -9.941188 -9.934859 -9.934401 -9.934358 -9.931482 -9.930436 -9.924880 -9.919626 -9.907888 -0.975862 -0.891917 -0.858137 -0.847297 -0.810531 -0.802245 -0.791086 -0.756346 -0.726331 -0.712353 -0.702807 -0.694849 -0.663669 -0.627090 -0.611048 -0.587777 -0.578405 -0.567801 -0.559065 -0.542407 -0.525145 -0.514630 -0.497849 -0.472982 -0.457552 -0.445518 -0.442563 -0.429815 -0.417496 -0.415259 -0.410025 -0.400486 -0.398373 -0.394443 -0.388621 -0.382593 -0.377980 -0.368628 -0.361529 -0.355045 -0.343196 -0.338661 -0.335633 -0.327143 -0.326458 -0.325953 -0.319054 -0.316787 -0.315329 -0.312616 -0.305188 -0.292177 -0.264868 -0.255861 -0.252830 -0.231343 -0.227869 -0.213124 -0.141576 -0.099024 -0.067473 -0.065203 -0.052182 -0.050931 -0.021615 -0.010301 -0.008371 -0.008124 0.027213 0.061301 0.068215 0.073649 0.080820 0.084986 0.086659 0.088945 0.089901 0.102586 0.110758 0.117807 0.121974 0.131132 0.135163 0.136676 0.139020 0.145581 0.157102 0.158417 0.163395 0.179358 0.181164 0.186376 0.194339 0.196993 0.210279 0.215968 0.218927 0.227226 0.227794 0.234335 0.238825 0.240445 0.246369 0.253428 0.255250 0.258297 0.267739 0.271798 0.272819 0.281052 0.292135 0.299238 0.301961 0.304440 0.309878 0.313723 0.315751 0.323575 0.327831 0.332310 0.332970 0.337388 0.341658 0.347097 0.348836 0.353073 0.360810 0.362748 0.367916 0.372648 0.375173 0.381910 0.383802 0.389433 0.391271 0.396165 0.398455 0.403005 0.405426 0.412212 0.419261 0.425909 0.431598 0.434555 0.440848 0.447044 0.456793 0.466229 0.471920 0.479162 0.486594 0.493470 0.498225 0.510944 0.523374 0.527469 0.554942 0.563626 0.574826 0.578843 0.582918 0.600128 0.601587 0.607970 0.611070 0.614111 0.619023 0.625064 0.638345 0.644505 0.672201 0.677086 0.691784 0.704754 0.711393 0.736870 0.759180 0.784704 0.810742 0.818843 0.824139 0.852130 0.869756 0.880789 0.887846 0.899504 0.910812 0.917671 0.932778 0.938154 0.939673 0.961354 0.966250 0.985942 0.992669 1.011825 1.018859 1.026922 1.055344 1.058795 1.064037 1.081110 1.092474 1.114815 1.131091 1.149999 1.159254 1.167586 1.207109 1.231288 1.248592 1.277739 1.282129 1.315220 1.320004 1.332001 1.355398 1.377407 1.415631 1.450385 1.467834 1.695914 22.239912 22.292946 22.383829 22.468849 22.479180 22.528499 22.543521 22.560292 22.566733 22.602445 22.610321 22.623473 22.636631 22.651200 22.660595 22.692449 22.709095 22.728501 22.749353 22.774809 31.460480 31.472872 31.486317 41.539465 29.117130 22.044257 22.048122 22.048197 15.956960 15.956265 15.955811 15.947510 15.954623 15.947999 15.954216 15.953760 15.953926 15.953727 15.955951 15.954814 15.955676 15.956158 15.954039 15.955617 15.954586 15.954281 15.952612 15.955625 2.441121 2.089476 2.130665 2.254836 1.548006 1.539020 1.637226 1.601055 1.629104 1.604334 1.619219 1.697950 1.502723 1.659160 1.637141 1.378288 1.491509 1.468170 1.523388 1.609392 1.494190 1.255644 1.151200 1.443576 1.435574 1.431221 1.327260 1.382567 1.337048 1.274747 1.331195 1.256375 1.247793 1.390406 1.038870 1.076396 2.149764 1.271399 1.055509 1.169426 1.149824 1.425768 1.504971 1.495083 1.403701 1.705794 1.816680 1.426121 1.247500 1.746636 1.652583 1.466564 1.266901 1.243007 1.293072 1.589644 2.157598 1.493246 1.503125 1.692565 1.425101 1.398098 1.555296 1.835301 1.632337 1.727779 1.934880 1.959179 1.452658 1.253326 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85918 0.97303 0.86678 1.08393 1.27565 1.01735 0.26401 0.39976 0.37702 1.15913 0.83110 0.82045 0.76308 0.99274 0.97445 1.15496 0.16381 0.15500 0.47687 1.16047 0.82960 0.95675 0.76687 0.91370 0.93080 0.84877 0.18275 0.18957 0.22176 1.16047 0.82959 0.95611 0.77204 0.82866 0.99667 0.86854 0.20492 0.17314 0.21730 1.17439 0.81390 0.76286 0.34719 0.95028 0.81748 0.79656 -0.13686 -0.06779 0.19588 1.17429 0.81388 0.74574 0.47097 0.89193 0.91476 0.81782 -0.16453 -0.15210 0.21011 1.17446 0.81394 0.76172 0.41005 0.91448 0.91637 0.72608 -0.16625 -0.23299 0.19730 1.17431 0.81393 0.74593 0.60422 0.95167 0.91281 0.77443 0.22209 0.06819 0.23082 1.17438 0.81396 0.75376 0.56401 0.94904 0.91005 0.75085 0.16804 0.04712 0.23052 1.17437 0.81402 0.75000 0.56354 0.90864 0.93812 0.77237 0.08422 0.20880 0.24638 1.17453 0.81398 0.78970 0.25608 0.83076 0.91332 0.74394 0.08235 0.08424 0.17481 1.17418 0.81430 0.72308 0.73789 0.89896 0.90998 0.92816 0.18725 0.20768 0.22871 1.17443 0.81389 0.75695 0.56123 0.93291 0.89874 0.75898 -0.00094 0.15823 0.21935 1.17435 0.81390 0.75215 0.47863 0.88674 0.89018 0.82899 -0.08676 -0.07007 0.08532 1.17440 0.81401 0.75588 0.56252 0.88272 0.92720 0.79446 0.17700 0.04154 0.21006 1.17438 0.81403 0.75037 0.56420 0.86866 0.92638 0.81685 0.16623 0.08028 0.19482 1.17435 0.81399 0.75294 0.52745 0.91707 0.90580 0.80205 0.00364 0.09338 0.19743 1.17442 0.81414 0.75652 0.53024 0.88028 0.92379 0.80036 0.12766 0.02029 0.19407 1.17442 0.81413 0.75596 0.52545 0.88126 0.91469 0.80825 0.14907 0.01137 0.20192 1.17444 0.81415 0.75942 0.52846 0.86113 0.94545 0.78811 0.04709 0.14839 0.15617 1.17447 0.81387 0.76375 0.56622 0.91567 0.90727 0.75466 0.01108 0.17016 0.21036 1.17421 0.81421 0.74571 0.37048 0.91593 0.85583 0.88148 -0.13001 -0.07615 0.16440 1.17457 0.81367 0.78305 0.33903 0.86479 0.86180 0.80712 0.20396 0.19100 0.20710 1.17458 0.81360 0.78293 0.35869 0.80901 0.90173 0.82024 0.24437 0.15631 0.19367 0.50496 0.18252 0.51657 0.24780 0.51501 0.24183 0.49739 0.18882 0.51074 0.26257 0.50504 0.25044 0.50737 0.25373 0.51700 0.28356 0.50995 0.21498 0.51671 0.26323 0.51248 0.23111 0.51478 0.24738 0.51492 0.24888 0.51471 0.24672 0.51159 0.23430 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 O N 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 H -0.249230 -0.491598 -0.001042 -0.007429 0.346118 0.277140 0.484836 -0.498390 -0.361717 -0.460451 0.136291 -0.810195 -0.273758 0.246569 -0.339806 -0.356217 -0.188101 -0.221774 -0.236512 -0.222815 -0.287511 0.283908 -0.246081 -0.255125 0.312519 0.235620 0.243168 0.313787 0.226691 0.244515 0.238907 0.199436 0.275069 0.220052 0.256409 0.237842 0.236197 0.238571 0.254108 0.00000 2.60693193e+00 5.74769758e-01 1.57763601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6262 1.4609 0.4010 6.7971 -200.4829 -117.4608 -144.0567 -3.8184 -2.9306 2.0411 -46.4828 36.5394 9.9434 -3.8184 -2.9306 2.0411 413.6452 106.1590 43.3343 151.2704 33.3202 28.7495 16.3295 23.8314 15.7417 -51.8110 -12701.8710 -5552.2862 -383.7304 -793.0680 -425.2441 -814.8057 169.6890 -166.0000 203.1025 -2886.9516 -1776.1383 -1204.5552 165.5381 -86.6508 -268.3563 0 -1009.2296256 6.671E-9 4.955E-5 -34.5588116,27.1661147,7.392697,-2.838909,-2.1788286,1.5175104 C01 [X(C20H15N3O1)] 2.6069319 0.5747698 0.1577636 @ 0.000004187 0.000003649 -0.000012866 0.000070506 -0.000035564 0.000004125 0.000159758 -0.000079578 0.000054202 0.000051684 0.000157641 -0.000077561 0.000116603 0.000009487 0.000017584 0.000001896 -0.000042036 -0.000001540 0.000038295 -0.000015428 0.000033622 -0.000108807 -0.000070295 0.000032400 0.000017768 0.000022671 -0.000021000 0.000001079 -0.000037721 -0.000052030 -0.000029420 -0.000044036 0.000045385 0.000032468 0.000021343 -0.000024330 -0.000024928 0.000043862 -0.000084156 -0.000090584 -0.000027921 0.000004019 0.000000903 0.000044812 -0.000045685 0.000028195 0.000055138 -0.000014253 -0.000031225 -0.000079020 0.000059759 -0.000016442 0.000004761 0.000009682 0.000034601 -0.000027428 0.000016292 0.000009047 0.000009039 -0.000019444 0.000092855 0.000072968 -0.000027842 -0.000076586 0.000082603 -0.000034176 -0.000183848 0.000013178 -0.000044597 -0.000041806 -0.000162509 0.000092328 0.000024079 0.000042278 -0.000003471 0.000020682 0.000012341 -0.000003737 0.000026890 0.000018471 0.000028238 -0.000052376 0.000032546 0.000021104 -0.000015748 -0.000007310 0.000016343 -0.000006189 -0.000025930 0.000001808 0.000004549 0.000016119 -0.000025037 -0.000018395 0.000010012 0.000028468 0.000007571 0.000002883 0.000004432 -0.000028215 -0.000035687 0.000006808 0.000010539 0.000060396 -0.000004864 0.000014820 -0.000011413 0.000003959 -0.000014960 -0.000017847 -0.000010594 0.000007995 -0.000015165 0.000005157 -0.000037441 -0.000001312 0.000021469 298.2334999999998 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000057650 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12812.inp" -scrdir="/scratch/" chk=000057650-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 000057650 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 (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| 0.000191 0.000060 0.132539 0.027714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055427e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.2238406157 270 636 270 82 82 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 39 39 39 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 0 298.2334999999998 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354318 0.000000 10.587374 8.344786 0.000000 10.174140 7.906144 4.517200 0.000000 2.994197 1.418070 8.472770 7.310300 0.000000 4.405221 2.460852 7.397519 5.902862 1.445785 0.000000 4.245544 3.765148 10.213253 8.050398 2.464750 2.873469 0.000000 2.901417 2.471312 9.805834 8.251118 1.416781 2.481001 1.414023 0.000000 5.368851 3.746231 7.956914 5.634000 2.456554 1.427648 2.450462 2.817669 0.000000 5.315450 4.251171 9.354963 6.806864 2.835515 2.471862 1.422800 2.444404 1.401170 0.000000 1.267442 1.405406 9.450363 9.296001 2.546522 3.805857 4.461263 3.048488 4.996931 5.263895 0.000000 4.885572 5.008938 11.709595 9.348538 3.848907 4.388789 1.515659 2.538658 3.842308 2.556823 5.418828 0.000000 5.146790 2.892381 5.985782 5.100418 2.535484 1.457607 4.328931 3.822237 2.508395 3.799977 4.264229 5.843305 0.000000 2.427671 2.452301 9.363224 9.841227 3.828584 4.878478 5.925125 4.519012 6.197261 6.635514 1.506489 6.905216 4.960908 0.000000 2.867151 3.700961 10.422815 11.165911 5.000998 6.130378 6.905100 5.495627 7.415239 7.748609 2.497300 7.717246 6.240060 1.418765 0.000000 3.695312 2.930105 8.538286 9.309586 4.307573 5.058624 6.585730 5.247563 6.432762 7.081969 2.579777 7.709037 4.824665 1.421323 2.450160 0.000000 6.524209 4.240867 4.954960 3.742966 3.830073 2.542287 5.279023 5.018008 3.039684 4.439258 5.612547 6.769842 1.386030 6.195950 7.490355 5.860414 0.000000 4.265593 4.877462 10.698471 11.910565 6.246667 7.269798 8.258420 6.844767 8.612069 9.044185 3.806186 9.102253 7.185337 2.454259 1.409469 2.826645 8.332601 0.000000 4.861806 4.324919 8.878715 10.195935 5.709777 6.396053 7.995575 6.649378 7.785967 8.483053 3.862500 9.096865 6.002341 2.456978 2.826246 1.411948 6.909694 2.448295 0.000000 5.093633 5.130738 9.975608 11.468053 6.546685 7.385890 8.740538 7.342748 8.776995 9.371474 4.342747 9.723070 7.084750 2.837817 2.447922 2.448816 8.078781 1.415370 1.414070 0.000000 7.407891 5.103022 3.557536 3.562317 4.992034 3.845394 6.659620 6.280817 4.458667 5.858961 6.374234 8.160849 2.466296 6.674402 7.901755 6.136078 1.434185 8.549123 6.955723 8.127523 0.000000 8.789236 6.470803 2.633096 2.635064 6.289945 5.052128 7.763160 7.524276 5.424287 6.810330 7.753456 9.234586 3.768849 8.017393 9.245069 7.385965 2.512778 9.826283 8.107439 9.310043 1.396294 0.000000 9.724463 7.437523 1.197727 3.542511 7.445404 6.303800 9.087088 8.744952 6.796124 8.191196 8.622561 10.575240 4.928295 8.680629 9.819865 7.929458 3.813678 10.229892 8.437901 9.592065 2.464481 1.435376 0.000000 9.489895 7.180247 3.535809 1.197650 6.750438 5.386541 7.824347 7.831891 5.394686 6.693517 8.538892 9.216571 4.361015 8.971086 10.262000 8.395034 2.975688 10.941072 9.218173 10.466336 2.473433 1.437538 2.455344 0.000000 2.174071 2.690791 10.628557 9.293985 2.163773 3.461798 2.178839 1.091612 3.909207 3.439258 2.723180 2.748782 4.693713 4.197137 4.974156 5.130708 5.962684 6.354383 6.478947 7.004113 7.154807 8.444330 9.608727 8.832778 0.000000 6.406999 4.633312 7.416523 4.695787 3.451548 2.180122 3.436040 3.911771 1.094605 2.157276 5.950426 4.711856 2.720766 7.056862 8.305876 7.159010 2.722727 9.444817 8.458099 9.514575 4.082258 4.824154 6.233382 4.582544 5.003245 0.000000 6.325795 5.346246 9.893137 6.919349 3.930831 3.459059 2.183655 3.437510 2.166313 1.095316 6.341542 2.766266 4.672599 7.725512 8.825063 8.164948 5.093993 10.130627 9.564101 10.464258 6.500283 7.300917 8.711291 6.985478 4.347434 2.479826 0.000000 3.216950 1.020425 7.465230 7.379828 2.079935 2.587414 4.532360 3.354221 3.994020 4.772918 2.057052 5.872999 2.478250 2.508448 3.853282 2.498651 3.717523 4.817066 3.825030 4.807983 4.374451 5.735999 6.607181 6.562451 3.689771 4.708519 5.849184 0.000000 5.963913 5.895705 12.025800 9.281132 4.637105 4.910473 2.179281 3.452797 4.069303 2.673677 6.428759 1.102960 6.341536 7.906259 8.775192 8.627635 7.094815 10.151739 10.026162 10.719889 8.516457 9.475391 10.861444 9.290289 3.805867 4.749881 2.432234 6.688655 0.000000 4.895248 5.325363 12.146687 9.970269 4.253016 4.875568 2.170347 2.942215 4.415456 3.202743 5.586065 1.107084 6.287741 7.083828 7.742252 8.034746 7.278497 9.149235 9.399741 9.899456 8.623072 9.736126 11.038595 9.789468 2.963347 5.275939 3.397752 6.240677 1.784560 0.000000 4.690238 5.117175 12.277790 10.013759 4.148813 4.910342 2.176996 2.777196 4.551826 3.365242 5.327080 1.104723 6.354350 6.753570 7.505845 7.573433 7.345905 8.863760 8.921830 9.502290 8.722399 9.832258 11.155854 9.857291 2.649162 5.480021 3.655865 6.020689 1.789414 1.776055 0.000000 4.811896 2.581748 5.863349 5.811598 2.759216 2.196589 4.930740 4.151011 3.462088 4.642065 3.799079 6.418162 1.102142 4.250277 5.463911 4.067865 2.111424 6.312972 5.157863 6.183576 2.631762 4.027660 4.941675 4.915767 4.840834 3.779962 5.588399 1.933663 7.047447 6.760068 6.857347 0.000000 2.528442 3.984833 11.153981 11.690212 5.111054 6.350288 6.731837 5.364447 7.534103 7.702775 2.652250 7.378988 6.644875 2.163673 1.094736 3.432521 7.963128 2.188755 3.920621 3.448805 8.485907 9.860481 10.506192 10.826475 4.699697 8.481922 8.744797 4.367779 8.468205 7.270138 7.154696 5.938798 0.000000 4.042256 2.682982 7.856188 8.374324 3.897864 4.436363 6.192419 4.959397 5.777491 6.524401 2.839182 7.410950 4.121734 2.199672 3.453664 1.097724 5.048936 3.922883 2.163013 3.432381 5.358321 6.566179 7.181346 7.499603 5.035805 6.427736 7.579386 2.043496 8.242139 7.861429 7.319242 3.495173 4.348462 0.000000 7.117002 4.903002 5.373147 3.083045 4.229988 2.822902 5.195838 5.216374 2.793993 4.135191 6.306376 6.614085 2.159518 7.023788 8.349802 6.726053 1.097070 9.253987 7.825174 9.023256 2.172536 2.752693 4.179465 2.640710 6.241193 2.153933 4.592330 4.515913 6.771542 7.203501 7.236961 3.100039 8.775394 5.859114 0.000000 4.923209 5.828700 11.614738 12.944790 7.158327 8.228595 9.061037 7.656177 9.548104 9.916859 4.670198 9.808035 8.180525 3.444809 2.173170 3.921775 9.345551 1.095136 3.441149 2.180275 9.546671 10.823929 11.188068 11.962675 7.078267 10.402377 10.993112 5.837282 10.881952 9.767461 9.541911 7.293430 2.524276 5.017845 10.276051 0.000000 5.820534 4.995432 8.475353 10.018800 6.312790 6.822071 8.631033 7.342836 8.193945 8.993443 4.750893 9.796635 6.267560 3.447830 3.921290 2.175176 6.993555 3.441531 1.095215 2.179515 6.883552 7.909148 8.120074 9.030809 7.273557 8.768658 10.051651 4.344468 10.670644 10.179437 9.633288 5.453508 5.015524 2.481175 7.895448 4.347308 0.000000 6.164116 6.202385 10.409608 12.214002 7.619013 8.409623 9.830733 8.435250 9.810545 10.441903 5.437985 10.813749 8.022746 3.933210 3.440629 3.440787 8.940539 2.181981 2.179137 1.095395 8.868296 9.980303 10.134878 11.182436 8.093576 10.514028 11.534037 5.823547 11.809226 10.989469 10.576314 7.093506 4.357620 4.332194 9.904382 2.513629 2.510369 0.000000 7.122954 4.889090 3.486661 4.588728 5.062594 4.148051 7.013670 6.432242 5.025174 6.394987 6.023630 8.525139 2.691427 6.124037 7.261743 5.534104 2.177844 7.795647 6.224345 7.332342 1.098694 2.131107 2.643069 3.443518 7.194003 4.834524 7.147389 4.057187 9.000685 8.913884 9.036406 2.381741 7.895970 4.871997 3.133146 8.762240 6.146696 8.020375 0.000000 C20H15N3O 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 0 298.2334999999998 AuxInfo=1/0/N:12,20,18,19,17,21,15,16,13,10,9,8,23,24,7,22,6,14,5,11,3,4,2,1/E:(3,4)(7,8)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,24.1/rA:39O1NN1N1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:;;;s2;s5;;s5s7;s6;s7s9;s1s2;s7;s6;s11;s14;s14;s13;s15;s16;s18s19;s17;s21;s3s22;s4s22;s8;s9;s10;s2;s12;s12;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316063 0.1272496 0.0838134 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= 15225 NPrTT= 79155 LenC2= 12295 LenP2D= 38145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1008.86318379390 -1008.84484548274 0.018338311156 -1008.44440434831 0.400441134433 -1009.03449321776 -0.590088869452 -1009.05405186169 -0.019558643931 -1009.15317832644 -0.099126464744 -1009.22040674415 -0.067228417709 -1009.22804890053 -0.007642156385 -1009.22936578181 -0.001316881281 -1009.22953932913 -0.000173547319 -1009.22957658719 -0.000037258055 -1009.22958351434 -0.000006927154 -1009.22960800330 -0.000024488957 -1009.22961482063 -0.000006817335 -1009.22960835355 0.000006467079 -1009.22961566801 -0.000007314459 -1009.22961594548 -0.000000277462 -1009.22961595079 -0.000000005315 -1009.22961595124 -0.000000000449 -1009.22961595129 -0.000000000047 -1009.22961595129 0.000000000000 -1009.22961595 21 1.004016928882e+03 -5.703583756350e+03 2.011113370901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 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= 680000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.48D+03 4.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 6.16D+02 5.08D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.51D+00 3.00D-01. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.56D-03 6.46D-03. 94 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.03D-06 9.21D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.13D-10 1.06D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.41D-14 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.324 -72.253 382.461 22.586 4.690 115.884 1017.980 -279.264 814.259 81.003 8.615 200.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4829.800S 2017-05-23T16:26:56.000+02:00 -18.76184 -14.06898 -14.03357 -14.03045 -10.03190 -9.99191 -9.98552 -9.96852 -9.96836 -9.96564 -9.95937 -9.95023 -9.94662 -9.94617 -9.94365 -9.94119 -9.93486 -9.93440 -9.93436 -9.93149 -9.93044 -9.92488 -9.91963 -9.90788 -0.97587 -0.89192 -0.85814 -0.84730 -0.81053 -0.80224 -0.79109 -0.75635 -0.72633 -0.71235 -0.70281 -0.69485 -0.66367 -0.62709 -0.61105 -0.58778 -0.57841 -0.56780 -0.55907 -0.54241 -0.52515 -0.51463 -0.49785 -0.47298 -0.45755 -0.44552 -0.44256 -0.42982 -0.41750 -0.41526 -0.41003 -0.40049 -0.39837 -0.39444 -0.38862 -0.38260 -0.37798 -0.36863 -0.36153 -0.35504 -0.34320 -0.33866 -0.33563 -0.32714 -0.32646 -0.32596 -0.31906 -0.31679 -0.31533 -0.31262 -0.30519 -0.29218 -0.26487 -0.25586 -0.25283 -0.23134 -0.22787 -0.21312 -0.14157 -0.09903 -0.06747 -0.06520 -0.05218 -0.05094 -0.02162 -0.01030 -0.00838 -0.00813 0.02721 0.06130 0.06821 0.07364 0.08082 0.08498 0.08666 0.08894 0.08990 0.10259 0.11075 0.11780 0.12197 0.13113 0.13516 0.13666 0.13902 0.14558 0.15708 0.15841 0.16339 0.17935 0.18118 0.18635 0.19431 0.19700 0.21027 0.21595 0.21893 0.22721 0.22779 0.23435 0.23881 0.24042 0.24636 0.25341 0.25525 0.25826 0.26772 0.27175 0.27282 0.28102 0.29214 0.29921 0.30196 0.30443 0.30986 0.31369 0.31572 0.32356 0.32782 0.33230 0.33298 0.33738 0.34166 0.34710 0.34882 0.35307 0.36078 0.36275 0.36789 0.37263 0.37516 0.38190 0.38379 0.38941 0.39127 0.39616 0.39846 0.40302 0.40544 0.41221 0.41925 0.42590 0.43160 0.43456 0.44085 0.44701 0.45679 0.46623 0.47193 0.47918 0.48659 0.49346 0.49822 0.51092 0.52335 0.52746 0.55493 0.56361 0.57481 0.57884 0.58291 0.60012 0.60158 0.60800 0.61106 0.61411 0.61901 0.62506 0.63834 0.64448 0.67220 0.67711 0.69182 0.70476 0.71139 0.73688 0.75917 0.78464 0.81075 0.81884 0.82413 0.85213 0.86977 0.88079 0.88785 0.89951 0.91081 0.91768 0.93278 0.93815 0.93969 0.96136 0.96626 0.98598 0.99267 1.01182 1.01886 1.02692 1.05534 1.05878 1.06403 1.08110 1.09245 1.11480 1.13109 1.14998 1.15922 1.16759 1.20710 1.23128 1.24859 1.27775 1.28210 1.31523 1.32001 1.33200 1.35539 1.37739 1.41560 1.45038 1.46783 1.69591 22.23991 22.29294 22.38383 22.46885 22.47918 22.52850 22.54352 22.56029 22.56673 22.60244 22.61032 22.62348 22.63663 22.65120 22.66060 22.69245 22.70909 22.72850 22.74935 22.77481 31.46048 31.47287 31.48630 41.53946 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 O N 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 H -0.249187 -0.491490 -0.001046 -0.007427 0.346209 0.277080 0.484965 -0.498469 -0.361627 -0.460537 0.135977 -0.810229 -0.273764 0.246718 -0.339811 -0.356236 -0.188078 -0.221729 -0.236525 -0.222807 -0.287488 0.283872 -0.246072 -0.255109 0.312506 0.235619 0.243205 0.313761 0.226703 0.244509 0.238907 0.199408 0.275077 0.220035 0.256373 0.237822 0.236199 0.238569 0.254118 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.249187 -0.177729 -0.001046 -0.007427 0.346209 0.277080 0.484965 -0.185963 -0.126008 -0.217332 0.135977 -0.100110 -0.074356 0.246718 -0.064735 -0.136201 0.068295 0.016092 -0.000327 0.015762 -0.033369 0.283872 -0.246072 -0.255109 0.00000 -2.62961053e+00 4.76484483e-01 9.09714080e-02 4.60323859e+02 -7.22525193e+01 3.82461133e+02 2.25864172e+01 4.69011395e+00 1.15883744e+02 -7.6446 -4.1738 -2.6308 -0.0009 -0.0007 0.0004 8.0267 21.2056 22.4597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.7439 21.1618 22.4399 28.3987 43.4657 46.0399 65.6532 76.8522 100.3681 116.0992 134.2267 152.7912 167.5247 192.3049 215.2121 232.2716 250.7664 278.4114 298.3699 310.3081 319.3627 377.4030 391.5244 402.8362 417.3600 450.5491 475.8220 483.0220 495.6199 508.4132 576.2238 581.8199 590.1349 600.5682 614.0748 643.9716 646.4105 673.4815 689.0807 705.0948 724.4543 740.4953 764.3688 792.7361 819.1580 842.6474 854.7083 866.2457 883.8094 920.2257 926.3187 933.9651 946.5434 966.5163 984.2155 985.1524 989.6570 1007.7706 1014.7723 1024.3830 1046.9716 1068.8993 1088.8610 1120.7772 1147.0533 1176.1257 1186.1973 1193.9957 1201.9176 1234.9684 1249.2466 1277.6981 1287.3303 1305.7718 1313.2738 1320.3016 1340.0969 1375.8129 1385.1754 1397.3395 1427.1522 1433.3589 1457.0504 1466.9120 1473.7989 1481.1596 1510.3249 1550.1402 1568.3882 1580.1223 1598.7991 1609.3197 1616.1143 1625.5716 2158.3025 2169.5196 2980.3632 3060.6724 3063.1223 3093.3334 3112.8722 3116.4350 3129.2089 3136.0308 3137.4721 3148.4160 3160.5846 3161.0041 3172.6056 3184.0376 3548.1390 1.0180 8.7869 5.0478 7.1916 5.4581 5.3797 5.2904 6.9200 5.0474 9.4241 6.8453 4.8175 4.3752 3.5506 4.6472 3.7654 5.1660 4.9809 4.3282 4.7505 5.7463 3.8687 4.6579 2.8499 4.6254 5.3357 4.8930 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