Gaussian 09 GINC-KIMIK2023 CBGUSER 000085528 EM64L-G09RevD.01 14-Jun-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 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21774.inp" -scrdir="/scratch/" chk=000085528.chk nprocshared=4 mem=7GB #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 000085528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 5 7 5 8 6 9 6 10 6 19 20 11 21 22 12 23 24 13 25 26 14 27 28 15 29 16 30 17 31 18 32 33 34 35 36 37 38 39 40 1.4313 1.4212 1.4368 1.4216 1.4368 1.4217 1.4314 1.4213 1.5398 1.0964 1.0964 1.4927 1.0945 1.0961 1.4927 1.0961 1.0961 1.4927 1.0961 1.096 1.4927 1.0943 1.096 1.3374 1.0869 1.3376 1.0869 1.3376 1.0868 1.3376 1.087 1.0846 1.0843 1.0845 1.0844 1.0845 1.0843 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 6 6 1 1 1 2 2 6 3 3 3 4 4 5 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 13 13 25 4 4 4 14 14 27 7 7 15 8 8 16 9 9 17 10 10 18 11 11 33 12 12 35 13 13 37 14 14 39 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 9 10 2 6 19 6 19 19 4 5 20 5 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 29 16 30 30 17 31 31 18 32 32 33 34 34 35 36 36 37 38 38 39 40 40 112.878 112.3399 112.3406 112.8854 111.0581 109.4258 110.0318 107.5917 108.3478 110.3517 111.0506 107.5764 108.3549 109.451 110.0211 110.3525 108.7487 110.7055 109.4678 110.7183 108.7575 108.4118 108.7512 109.641 109.6399 111.4422 108.7437 108.6018 108.7378 109.6382 109.6375 111.4456 108.7498 108.6111 108.744 110.6936 109.4677 110.7296 108.7631 108.4116 123.9612 117.3755 118.6627 123.9545 117.3803 118.6647 123.9455 117.3821 118.6718 123.9605 117.3879 118.651 120.4137 121.5894 117.9968 120.4215 121.5662 118.0123 120.4103 121.5806 118.0091 120.4219 121.5781 118.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 6 6 6 1 1 1 2 2 2 19 19 19 1 1 21 21 22 22 2 2 23 23 24 24 3 3 25 25 26 26 4 4 27 27 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 6 19 11 21 22 1 6 19 12 23 24 4 5 20 13 25 26 3 5 20 14 27 28 3 4 20 3 4 20 3 4 20 15 29 15 29 15 29 16 30 16 30 16 30 17 31 17 31 17 31 18 32 18 32 18 32 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 -159.6882 81.6791 -39.7271 -179.9936 -58.144 61.3108 81.4284 -158.8394 -39.5294 179.9965 -57.9264 61.2158 81.4269 -158.824 -39.5177 -179.9993 -57.9284 61.2221 -159.6886 81.6861 -39.7304 179.9973 -58.1497 61.2975 57.2481 178.009 -60.7747 -63.5163 57.2445 178.4608 178.4609 -60.7782 60.438 120.1365 -60.1361 -1.7052 178.0222 -120.7223 59.0051 120.1415 -60.1317 -0.8352 178.8915 -120.5165 59.2102 120.1471 -60.1323 -0.8194 178.9012 -120.5181 59.2025 120.136 -60.1465 -1.6952 178.0223 -120.7223 58.9952 179.8672 -0.186 0.1431 -179.9101 179.8703 -0.1672 0.1469 -179.8907 179.8596 -0.1719 0.1423 -179.8891 179.8648 -0.1903 0.1507 -179.9045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10306 LenP2D= 32051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.52D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00254 0.00366 0.00857 0.00863 0.00863 0.01052 0.01118 0.01205 0.01232 0.01277 0.01406 0.01411 0.01735 0.01735 0.01743 0.01758 0.02914 0.02914 0.02915 0.02915 0.02918 0.02950 0.02994 0.03008 0.05515 0.05674 0.05957 0.06015 0.06651 0.06671 0.06674 0.06678 0.06947 0.07393 0.07513 0.07594 0.09249 0.10725 0.11019 0.11263 0.11270 0.11360 0.13813 0.13823 0.13824 0.13997 0.15434 0.15896 0.15988 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.18742 0.19456 0.20484 0.20537 0.21694 0.22000 0.22000 0.22008 0.22018 0.22035 0.22041 0.22351 0.24066 0.25000 0.25000 0.25997 0.30632 0.32263 0.33081 0.33158 0.33159 0.33288 0.33813 0.34085 0.34114 0.34118 0.34122 0.34126 0.34214 0.34309 0.34562 0.35139 0.35168 0.35179 0.35222 0.35331 0.35445 0.35454 0.35459 0.35466 0.35473 0.35478 0.35515 0.36708 0.40027 0.40799 0.41444 0.42147 0.42217 0.42272 0.43740 0.57748 0.57761 0.57790 0.59462 RFO step: Lambda=-1.60615518D-08. 1 2 3 0.00137957 0.00000101 0.00000000 0.00000041 0.00000001 0.00000001 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 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 2.79988 2.79316 2.68518 2.80250 2.68518 2.80251 2.79988 2.79316 2.92084 2.11953 2.11953 2.84701 2.09962 2.10825 2.84442 2.09000 2.10929 2.84442 2.09000 2.10929 2.84700 2.09962 2.10825 2.56098 2.07592 2.56099 2.07556 2.56099 2.07556 2.56098 2.07592 2.06962 2.07365 2.06989 2.07356 2.06989 2.07356 2.06962 2.07366 1.98651 1.96989 1.96990 1.98650 1.91269 1.92431 1.88323 1.91563 1.93951 1.88818 1.91268 1.91562 1.93952 1.92434 1.88323 1.88816 1.88102 1.94162 1.90234 1.92817 1.92496 1.88588 1.87917 1.91645 1.89112 1.95114 1.92779 1.89730 1.87916 1.91646 1.89112 1.95115 1.92779 1.89731 1.88103 1.94161 1.90233 1.92817 1.92496 1.88589 2.17020 2.00814 2.10477 2.16527 2.01077 2.10704 2.16529 2.01076 2.10702 2.17019 2.00814 2.10478 2.12086 2.12481 2.03752 2.12065 2.12393 2.03859 2.12064 2.12395 2.03858 2.12086 2.12480 2.03752 -2.47219 1.70062 -0.35808 2.91722 -1.24974 0.82798 1.18030 -2.98726 -0.89946 2.93476 -1.22042 0.84948 1.18037 -2.98716 -0.89938 2.93476 -1.22042 0.84948 -2.47237 1.70044 -0.35825 2.91719 -1.24977 0.82796 1.38143 -2.79313 -0.73748 -0.72719 1.38144 -2.84610 -2.84610 -0.73748 1.31817 2.28021 -0.87459 0.15562 -2.99918 -1.92814 1.20025 2.30433 -0.85358 0.19799 -2.95992 -1.91706 1.20820 2.30434 -0.85358 0.19800 -2.95992 -1.91706 1.20820 2.28014 -0.87465 0.15555 -2.99924 -1.92821 1.20019 3.10934 -0.03506 -0.01835 3.12043 3.10483 -0.04274 -0.01958 3.11604 3.10484 -0.04274 -0.01957 3.11604 3.10935 -0.03506 -0.01836 3.12042 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00004 0.00009 0.00004 0.00009 0.00009 0.00000 -0.00002 -0.00007 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00007 0.00003 0.00003 -0.00008 0.00000 0.00002 0.00005 -0.00002 0.00003 0.00002 0.00005 -0.00008 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00005 -0.00004 0.00002 0.00007 0.00001 -0.00002 -0.00005 -0.00004 0.00002 0.00007 0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00083 0.00083 0.00090 -0.00017 -0.00018 -0.00017 0.00046 0.00040 0.00042 0.00056 0.00051 0.00056 0.00046 0.00040 0.00042 0.00056 0.00051 0.00056 0.00082 0.00083 0.00090 -0.00017 -0.00018 -0.00017 0.00022 0.00022 0.00016 0.00022 0.00022 0.00016 0.00016 0.00016 0.00010 0.00000 -0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00016 0.00013 0.00020 0.00018 0.00012 0.00010 0.00016 0.00013 0.00020 0.00018 0.00012 0.00010 0.00000 -0.00004 -0.00002 -0.00005 0.00004 0.00000 -0.00009 0.00003 -0.00005 0.00007 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00009 0.00003 -0.00005 0.00007 0.00006 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00030 0.00034 0.00033 -0.00014 -0.00015 -0.00015 -0.00004 -0.00011 -0.00007 0.00031 0.00030 0.00031 -0.00004 -0.00011 -0.00007 0.00031 0.00030 0.00032 0.00030 0.00034 0.00033 -0.00014 -0.00015 -0.00015 -0.00022 -0.00026 -0.00025 -0.00019 -0.00022 -0.00021 -0.00021 -0.00025 -0.00024 -0.00018 -0.00008 -0.00017 -0.00008 -0.00013 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00017 -0.00008 -0.00017 -0.00008 -0.00013 -0.00004 0.00018 -0.00009 0.00008 -0.00019 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00017 -0.00009 0.00008 -0.00019 0.00015 -0.00005 0.00000 0.00009 0.00000 0.00009 0.00015 -0.00005 -0.00008 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00014 0.00002 0.00002 0.00006 0.00000 0.00003 0.00002 0.00006 -0.00014 0.00002 0.00000 0.00004 0.00001 0.00006 -0.00004 -0.00004 -0.00003 0.00001 -0.00002 -0.00005 -0.00005 0.00002 0.00008 0.00001 -0.00002 -0.00005 -0.00005 0.00002 0.00008 0.00004 0.00001 0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00003 0.00113 0.00117 0.00123 -0.00031 -0.00033 -0.00032 0.00042 0.00029 0.00034 0.00087 0.00081 0.00087 0.00042 0.00029 0.00034 0.00087 0.00081 0.00087 0.00112 0.00117 0.00122 -0.00031 -0.00033 -0.00032 0.00000 -0.00004 -0.00009 0.00004 0.00000 -0.00005 -0.00005 -0.00009 -0.00013 -0.00017 -0.00012 -0.00019 -0.00013 -0.00010 -0.00005 0.00017 0.00015 0.00022 0.00019 0.00012 0.00010 0.00017 0.00015 0.00021 0.00019 0.00012 0.00010 -0.00017 -0.00012 -0.00019 -0.00013 -0.00010 -0.00004 0.00009 -0.00006 0.00003 -0.00012 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00009 -0.00006 0.00003 -0.00012 2.80003 2.79311 2.68519 2.80260 2.68518 2.80260 2.80003 2.79311 2.92077 2.11948 2.11948 2.84701 2.09963 2.10826 2.84442 2.09002 2.10927 2.84442 2.09002 2.10927 2.84700 2.09963 2.10826 2.56099 2.07593 2.56100 2.07555 2.56100 2.07555 2.56099 2.07593 2.06962 2.07365 2.06989 2.07356 2.06989 2.07356 2.06962 2.07365 1.98654 1.96984 1.96986 1.98653 1.91272 1.92418 1.88325 1.91565 1.93957 1.88819 1.91271 1.91564 1.93958 1.92420 1.88325 1.88817 1.88106 1.94163 1.90240 1.92813 1.92492 1.88585 1.87918 1.91643 1.89107 1.95109 1.92781 1.89739 1.87917 1.91644 1.89107 1.95110 1.92781 1.89739 1.88106 1.94163 1.90240 1.92813 1.92492 1.88586 2.17020 2.00817 2.10474 2.16523 2.01078 2.10705 2.16526 2.01077 2.10704 2.17020 2.00817 2.10474 2.12082 2.12481 2.03755 2.12063 2.12390 2.03864 2.12062 2.12392 2.03863 2.12082 2.12481 2.03755 -2.47106 1.70180 -0.35685 2.91690 -1.25008 0.82766 1.18072 -2.98698 -0.89912 2.93563 -1.21961 0.85035 1.18080 -2.98687 -0.89904 2.93563 -1.21961 0.85036 -2.47124 1.70160 -0.35703 2.91688 -1.25010 0.82764 1.38143 -2.79317 -0.73757 -0.72715 1.38143 -2.84615 -2.84615 -0.73757 1.31804 2.28004 -0.87471 0.15543 -2.99931 -1.92824 1.20020 2.30450 -0.85344 0.19821 -2.95973 -1.91694 1.20831 2.30451 -0.85343 0.19821 -2.95972 -1.91694 1.20831 2.27997 -0.87477 0.15537 -2.99937 -1.92830 1.20014 3.10943 -0.03512 -0.01832 3.12031 3.10482 -0.04275 -0.01957 3.11604 3.10482 -0.04275 -0.01957 3.11604 3.10944 -0.03512 -0.01832 3.12030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004533 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.065749e-08 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 5 7 5 8 6 9 6 10 6 19 20 11 21 22 12 23 24 13 25 26 14 27 28 15 29 16 30 17 31 18 32 33 34 35 36 37 38 39 40 1.4816 1.4781 1.4209 1.483 1.4209 1.483 1.4816 1.4781 1.5456 1.1216 1.1216 1.5066 1.1111 1.1156 1.5052 1.106 1.1162 1.5052 1.106 1.1162 1.5066 1.1111 1.1156 1.3552 1.0985 1.3552 1.0983 1.3552 1.0983 1.3552 1.0985 1.0952 1.0973 1.0953 1.0973 1.0953 1.0973 1.0952 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 6 6 1 1 1 2 2 6 3 3 3 4 4 5 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 13 13 25 4 4 4 14 14 27 7 7 15 8 8 16 9 9 17 10 10 18 11 11 33 12 12 35 13 13 37 14 14 39 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 9 10 2 6 19 6 19 19 4 5 20 5 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 29 16 30 30 17 31 31 18 32 32 33 34 34 35 36 36 37 38 38 39 40 40 113.8187 112.8661 112.867 113.8179 109.589 110.2549 107.9011 109.7573 111.1258 108.1849 109.5887 109.7568 111.1264 110.2565 107.9009 108.1838 107.7745 111.2465 108.9958 110.4762 110.2921 108.0532 107.6684 109.8047 108.353 111.7921 110.4545 108.7074 107.6678 109.8049 108.3529 111.7924 110.4542 108.7077 107.7749 111.2462 108.9956 110.4763 110.2921 108.0533 124.343 115.058 120.5946 124.0606 115.2084 120.7243 124.062 115.2078 120.7235 124.3427 115.058 120.595 121.516 121.7425 116.7413 121.5042 121.6923 116.8026 121.5036 121.6935 116.8021 121.5162 121.7422 116.7415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 6 6 6 1 1 1 2 2 2 19 19 19 1 1 21 21 22 22 2 2 23 23 24 24 3 3 25 25 26 26 4 4 27 27 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 6 19 11 21 22 1 6 19 12 23 24 4 5 20 13 25 26 3 5 20 14 27 28 3 4 20 3 4 20 3 4 20 15 29 15 29 15 29 16 30 16 30 16 30 17 31 17 31 17 31 18 32 18 32 18 32 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 -141.6458 97.4385 -20.5164 167.1441 -71.605 47.4399 67.6261 -171.1576 -51.5352 168.1494 -69.9248 48.6714 67.6305 -171.1517 -51.5306 168.1492 -69.9249 48.6718 -141.6563 97.4279 -20.5265 167.1427 -71.6063 47.4385 79.1501 -160.0346 -42.2545 -41.6649 79.1504 -163.0695 -163.0698 -42.2545 75.5256 130.6463 -50.1101 8.9162 -171.8402 -110.4743 68.7692 132.0286 -48.9068 11.3442 -169.5911 -109.8396 69.225 132.029 -48.9063 11.3446 -169.5908 -109.8397 69.2249 130.6425 -50.1136 8.9125 -171.8436 -110.4781 68.7658 178.1523 -2.0086 -1.0516 178.7874 177.8938 -2.4488 -1.1217 178.5357 177.894 -2.4487 -1.1215 178.5357 178.1526 -2.0089 -1.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364493 0.000000 2.774642 2.806597 0.000000 3.673897 2.775469 2.364466 0.000000 1.431263 1.436827 2.402401 2.426485 0.000000 2.425999 2.402668 1.436785 1.431400 1.539807 0.000000 1.421164 3.613257 3.665945 4.337785 2.376928 3.082581 0.000000 3.032607 1.421576 4.206729 3.919302 2.374470 3.667296 4.111370 0.000000 3.918316 4.206897 1.421672 3.032602 3.667143 2.374524 4.494309 5.612056 0.000000 4.338229 3.666970 3.613478 1.421348 3.083421 2.377296 4.644463 4.495628 4.111580 0.000000 2.368852 4.709161 4.581068 5.699945 3.674680 4.350333 1.492676 5.102851 5.272139 6.105772 0.000000 4.317356 2.369199 5.016930 4.762215 3.675770 4.738453 5.517068 1.492651 6.400499 5.463560 6.396915 0.000000 4.761026 5.016679 2.369105 4.317203 4.738032 3.675694 5.462213 6.400028 1.492684 5.517187 5.952594 6.975719 0.000000 5.700481 4.582294 4.709181 2.368930 4.351250 3.674944 6.105899 5.274020 5.102785 1.492675 7.574903 5.954558 6.396694 0.000000 3.436891 5.795716 5.087624 6.407215 4.685262 5.020964 2.499457 6.346755 5.449044 6.803163 1.337438 7.623387 6.005735 8.293824 0.000000 5.015016 3.437330 5.940307 6.010170 4.685770 5.833991 6.210274 2.499483 7.325995 6.765186 6.844264 1.337585 7.721520 7.291446 8.078605 0.000000 6.009062 5.940151 3.437217 5.014722 5.833609 4.685641 6.763847 7.325703 2.499424 6.210189 7.289517 7.721762 1.337601 6.843764 7.322990 8.463564 0.000000 6.408258 5.089006 5.795883 3.437084 5.022154 4.685692 6.803901 5.451309 6.346850 2.499574 8.294577 6.007905 7.623270 1.337583 9.128375 7.325224 8.078158 0.000000 2.079792 2.063545 3.360585 2.696840 1.096360 2.178819 2.503446 2.468621 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4.265318 3.603832 1.478076 3.356975 2.479658 4.645776 5.331980 3.872015 0.000000 2.411232 4.639171 5.313062 5.859155 3.757679 4.655461 1.506571 4.669357 6.339481 6.118091 0.000000 4.328739 2.412468 4.892942 5.139917 3.695501 4.807126 5.367534 1.505205 6.296351 6.284987 6.095546 0.000000 5.139799 4.892914 2.412458 4.328771 4.807087 3.695498 6.285014 6.296280 1.505203 5.367704 7.065491 6.784292 0.000000 5.859093 5.313067 4.639212 2.411235 4.655426 3.757672 6.118110 6.339541 4.669523 1.506569 7.603451 7.065600 6.095719 0.000000 3.563152 5.891081 6.181347 6.747886 4.894923 5.544377 2.531799 6.016093 6.998618 6.825348 1.355210 7.444129 7.687762 8.314889 0.000000 5.186011 3.570594 5.939764 6.447470 4.832016 5.992511 6.198892 2.527291 7.332972 7.612384 6.663384 1.355217 7.629827 8.418606 7.995079 0.000000 6.447374 5.939779 3.570598 5.186074 5.992505 4.832033 7.612424 7.332961 2.527306 6.199114 8.418500 7.629899 1.355217 6.663627 9.037019 8.439221 0.000000 6.747810 6.181264 5.891087 3.563131 5.544300 4.894901 6.825361 6.998589 6.016250 2.531794 8.314908 7.687744 7.444283 1.355210 9.013151 9.037006 7.995305 0.000000 2.115383 2.103780 3.360906 2.583910 1.121608 2.174647 2.477222 2.636337 4.582015 3.053848 3.894567 3.952157 5.760794 4.305659 5.008524 5.144340 6.905293 4.965748 0.000000 2.583859 3.360905 2.103786 2.115381 2.174633 1.121609 3.053973 4.581992 2.636328 2.477236 4.305704 5.760805 3.952156 3.894546 4.965835 6.905267 5.144346 5.008535 2.597405 0.000000 2.146958 4.190588 4.255400 4.222744 2.858223 3.241407 1.111070 4.716590 5.067408 4.164863 2.162258 6.197461 6.135031 5.649947 2.666211 7.132882 7.444248 6.370446 2.792526 2.597101 0.000000 2.121994 3.651746 4.824435 4.528430 2.639566 3.743556 1.115639 3.623951 5.977197 4.630300 2.163382 5.115211 7.032197 6.005318 3.198626 5.976759 8.319926 6.521934 2.187403 3.603235 1.802055 0.000000 2.678951 2.129315 4.506323 5.034677 2.769343 4.208380 3.545049 1.105979 5.982889 5.986092 4.006386 2.173673 6.548111 7.135430 5.352208 2.684920 7.667446 7.832874 3.096169 4.845297 4.535745 3.414729 0.000000 3.216192 2.118411 4.681991 4.312799 2.588545 3.991320 3.782995 1.116190 6.112268 5.064552 4.707229 2.164667 6.987275 6.019380 6.029598 3.193191 8.039000 6.490711 2.303305 4.701096 4.578885 3.230628 1.805811 0.000000 5.034625 4.506410 2.129319 2.679022 4.208414 2.769360 5.986177 5.982992 1.105979 3.545254 7.135405 6.548298 2.173676 4.006587 7.832907 7.667584 2.684952 5.352396 4.845367 3.096141 5.676298 6.489638 6.518498 6.377221 0.000000 4.312654 4.681983 2.118410 3.216280 3.991289 2.588561 5.064595 6.112222 1.116189 3.783244 6.019277 6.987299 2.164662 4.707445 6.490694 8.038952 3.193201 6.029841 4.701107 2.303301 4.599471 5.797301 6.377061 6.510429 1.805815 0.000000 4.222637 4.255211 4.190598 2.146954 3.241259 2.858215 4.164874 5.067210 4.716751 1.111070 5.649971 6.134827 6.197594 2.162256 6.370483 7.444037 7.133059 2.666199 2.596898 2.792622 3.729296 3.933052 5.676120 4.599274 4.535926 4.579147 0.000000 4.528231 4.824346 3.651843 2.121992 3.743402 2.639537 4.630187 5.977074 3.624221 1.115640 6.005170 7.032144 5.115496 2.163380 6.521797 8.319849 5.977108 3.198644 3.603016 2.187352 3.932936 4.819386 6.489465 5.797164 3.415017 3.230968 1.802056 0.000000 2.654439 4.570168 5.624299 6.336570 4.002522 5.112237 2.208719 4.331018 6.781350 6.776534 1.098531 5.643040 7.375040 8.235115 2.135131 6.013912 8.708273 8.948407 4.216242 4.971253 3.113898 2.625789 3.474736 4.477071 7.600506 6.610855 6.313297 6.783801 0.000000 4.878145 2.647598 4.866820 4.840418 3.945076 4.804940 5.943505 2.209126 6.161192 6.010522 6.851046 1.098336 6.693269 6.581139 8.186499 2.136331 7.404379 7.163472 4.138843 5.848363 6.646841 5.665890 3.119458 2.632123 6.231983 6.942679 5.957847 6.851181 6.518533 0.000000 4.840256 4.866715 2.647572 4.878147 4.804850 3.945050 6.010504 6.161008 2.209118 5.943631 6.580981 6.693143 1.098338 6.851176 7.163475 7.404167 2.136324 8.186606 5.848294 4.138841 5.958040 6.851156 6.231680 6.942535 3.119456 2.632109 6.646927 5.666127 6.809264 6.770473 0.000000 6.336536 5.624430 4.570244 2.654468 5.112267 4.002529 6.776562 6.781554 4.331176 2.208717 8.235103 7.375344 5.643233 1.098531 8.948363 8.708574 6.014188 2.135135 4.971279 4.216169 6.313275 6.783964 7.600642 6.611105 3.474935 4.477225 3.113899 2.625765 8.841360 6.809654 6.518689 0.000000 4.437848 6.715424 7.070919 7.788832 5.836925 6.539819 3.529295 6.721207 7.885445 7.913399 2.141905 8.085780 8.447491 9.405707 1.095195 8.488297 9.787211 10.103943 5.993580 5.994309 3.758302 4.126125 5.934554 6.786910 8.772744 7.387347 7.458382 7.603267 2.486907 8.908196 7.823544 10.027600 0.000000 3.936241 6.281245 6.231831 6.623184 5.114532 5.509874 2.799997 6.586507 6.869047 6.502267 2.146037 8.056098 7.652986 7.961236 1.097330 8.735567 8.979813 8.638378 5.160125 4.747200 2.473932 3.480740 6.059606 6.531649 7.651857 6.215610 6.070875 6.058906 3.120527 8.699334 7.221483 8.599595 1.866844 0.000000 6.225607 4.444968 6.678866 7.162163 5.775866 6.829256 7.274144 3.525752 8.002765 8.367288 7.755835 2.141910 8.208011 9.044797 9.084893 1.095338 8.885424 9.630258 6.083228 7.800739 8.186198 7.039064 3.776532 4.122073 8.258675 8.794322 8.252608 9.124667 7.095187 2.488835 8.026761 9.263891 9.564988 9.824817 0.000000 5.088721 3.945193 6.284421 6.973761 5.050123 6.322546 6.004186 2.792716 7.706641 8.091815 6.224797 2.145486 7.955416 9.036224 7.514913 1.097282 8.854600 9.679451 5.392537 7.123346 7.019211 5.828118 2.494297 3.470720 8.172099 8.319885 7.858582 8.711242 5.442107 3.120874 7.590108 9.379909 7.888215 8.349829 1.867540 0.000000 7.162031 6.678836 4.444954 6.225654 6.829216 5.775863 8.367287 8.002691 3.525758 7.274353 9.044638 8.208018 2.141904 7.756076 9.630236 8.885347 1.095338 9.085115 7.800730 6.083223 8.252800 9.124685 8.258466 8.794307 3.776562 4.122073 8.186355 7.039408 9.263510 8.026915 2.488813 7.095473 10.298990 9.623797 9.272154 9.253059 0.000000 6.973726 6.284522 3.945235 5.088843 6.322609 5.050189 8.091917 7.706745 2.792763 6.004477 9.036183 7.955613 2.145498 6.225115 9.679502 8.854734 1.097282 7.515220 7.123450 5.392576 7.858827 8.711408 8.172075 8.320060 2.494369 3.470765 7.019461 5.828531 9.379699 7.590448 3.120878 5.442456 10.497093 9.557424 9.253277 9.375136 1.867535 0.000000 7.788775 7.070887 6.715439 4.437836 6.539773 5.836909 7.913419 7.885487 6.721363 3.529292 9.405730 8.447561 8.085943 2.141907 10.103936 9.787294 8.488541 1.095195 5.994260 5.993575 7.458341 7.603416 8.772773 7.387445 5.934739 6.787139 3.758291 4.126140 10.027657 7.823635 8.908316 2.486915 11.195576 9.714335 10.299117 10.497132 9.565237 7.888540 0.000000 6.623073 6.231623 6.281213 3.936194 5.509726 5.114489 6.502260 6.868859 6.586654 2.799985 7.961259 7.652763 8.056226 2.146035 8.638397 8.979595 8.735759 1.097331 4.747031 5.160169 6.070829 6.059008 7.651699 6.215450 6.059782 6.531915 2.473907 3.480768 8.599643 7.221244 8.699408 3.120529 9.714371 8.269718 9.623588 9.557192 9.824996 8.350107 1.866847 0.000000 0.2901970 0.2147109 0.2070935 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 215 216 216 216 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10145 LenP2D= 31301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.40D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 213 213 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -845.950101195198 -846.042738839414 -0.092637644216 -846.261930602480 -0.219191763067 -846.280823957466 -0.018893354986 -846.285202184366 -0.004378226900 -846.285813782271 -0.000611597904 -846.285839676206 -0.000025893935 -846.285843285755 -0.000003609549 -846.285979233743 -0.000135947988 -846.285979483826 -0.000000250083 -846.285979540103 -0.000000056277 -846.285979622626 -0.000000082523 -846.285979628285 -0.000000005659 -846.285979628679 -0.000000000395 -846.285979628727 -0.000000000047 -846.285979629 15 8.434020435097e+02 -4.681154899019e+03 1.639310592069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30033027e-04 5.42200728e-04 -1.86451718e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001720511 -0.012792502 0.028116797 -0.020956860 0.026519640 -0.000598840 0.020934358 -0.026445837 -0.000624852 -0.001736394 0.012720650 0.028063950 0.007472389 0.012180419 0.019381266 -0.007388415 -0.012116512 0.019364735 -0.010227877 -0.006971760 -0.014103819 0.008373303 -0.019113590 0.002339324 -0.008317358 0.019026668 0.002475760 0.010189249 0.006981149 -0.013933082 0.005340356 -0.003370792 0.001881275 0.001413275 0.005784947 -0.003184187 -0.001311056 -0.005655807 -0.003248744 -0.005175445 0.003326494 0.001830225 -0.010452061 0.002216954 -0.003170443 0.000508226 -0.008919203 0.006505904 -0.000608388 0.008859830 0.006579631 0.010235949 -0.002273039 -0.003161334 0.005541413 -0.003232528 -0.015027719 -0.005529457 0.003223894 -0.014994637 -0.004697217 0.007921321 -0.007142688 0.008906889 -0.004573879 -0.010285386 -0.002922354 -0.009294282 -0.000082377 0.007465233 -0.000112823 -0.011859473 0.002931421 0.009317328 -0.000082895 -0.007529591 0.000115003 -0.011934504 0.004734462 -0.007977978 -0.007181483 -0.008948786 0.004616774 -0.010314953 0.004265857 -0.006284723 0.004398807 0.003165023 0.008340917 -0.000606916 -0.003234451 -0.008412729 -0.000581828 -0.004289458 0.006263476 0.004402297 -0.007473279 -0.002248798 -0.000625368 -0.002699879 0.007809856 -0.002619409 0.003446812 -0.003235829 0.006568652 -0.005763802 -0.006312584 0.000076028 -0.003411789 0.003228866 0.006538061 0.005796402 0.006342669 0.000056638 0.007525954 0.002300364 -0.000612483 0.002706832 -0.007752024 -0.002601932 0.028116797 0.009245883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.310432140101 -846.310447764223 -0.000015624122 -846.310447651445 0.000000112778 -846.310447840798 -0.000000189353 -846.310447855419 -0.000000014621 -846.310447856642 -0.000000001223 -846.310447856715 -0.000000000073 -846.310447856697 0.000000000019 -846.310447857 8 8.421381941929e+02 -4.601087214256e+03 1.600166876006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.19508 -0.15103 -0.32871 -0.22729 -0.23272 -0.04974 0.28590 -0.26458 -0.14375 -1.21306 -0.39785 1.43708 -0.63000 1.22494 0.02742 1.21363 1.04053 -0.30928 -0.09265 -0.45653 -0.48684 -0.00998 -0.05876 0.05803 0.14890 -0.15742 0.05827 -0.24006 -0.35031 -0.52893 0.14165 0.23313 0.11754 0.38570 -0.49541 0.12555 0.18469 -0.44319 0.38359 -0.31119 -0.29009 0.48376 -0.29202 0.31993 0.31962 -0.05391 0.04209 -0.41963 -0.58678 -0.09760 0.01382 -1.03579 1.45242 0.28702 -0.76420 1.41567 -0.31916 -0.83979 0.86000 0.69579 0.23612 0.11774 -1.29595 -0.89347 -1.46910 0.80759 -0.72469 0.46704 0.18435 0.10225 -0.08966 0.06680 -0.02652 0.02753 0.01475 0.00419 0.00514 0.03082 -0.03159 0.01431 -0.02487 0.02719 0.04942 0.05640 0.01391 0.01772 0.00411 0.00415 -0.00133 0.00109 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13245 0.85929 0.94702 0.92900 1.10348 1.25831 1.03414 0.30232 0.42832 0.26437 1.13241 0.85927 0.95035 0.91634 1.27758 1.03198 1.10151 0.42111 0.23653 0.29094 1.13241 0.85927 0.95035 0.91634 1.27756 1.03212 1.10140 0.42110 0.23668 0.29081 1.13245 0.85929 0.94702 0.92900 1.10348 1.25816 1.03427 0.30232 0.42818 0.26451 1.17455 0.81388 0.75647 0.55293 0.78022 0.87725 0.82617 0.08316 0.04380 0.07370 1.17455 0.81388 0.75647 0.55293 0.78022 0.87733 0.82609 0.08315 0.04387 0.07363 1.17441 0.81417 0.74819 0.63567 0.93557 0.91703 0.73997 0.13975 0.15777 0.06580 1.17441 0.81414 0.74848 0.64158 0.93156 0.72860 0.93389 0.14923 0.07703 0.09877 1.17441 0.81414 0.74848 0.64159 0.93155 0.72861 0.93390 0.14922 0.07707 0.09874 1.17441 0.81417 0.74819 0.63567 0.93556 0.91693 0.74008 0.13975 0.15771 0.06586 1.17449 0.81416 0.76704 0.43324 0.86397 0.85504 0.85325 0.02385 0.12511 0.13491 1.17449 0.81414 0.76631 0.44096 0.84410 0.88206 0.84751 0.15026 0.09532 0.03677 1.17449 0.81414 0.76631 0.44096 0.84408 0.88198 0.84761 0.15026 0.09546 0.03662 1.17449 0.81416 0.76704 0.43324 0.86399 0.85494 0.85334 0.02384 0.12515 0.13487 1.17447 0.81431 0.75798 0.57367 0.88353 0.87880 0.84290 0.18019 0.24877 0.20337 1.17447 0.81431 0.75804 0.57451 0.86014 0.87195 0.87298 0.24706 0.17201 0.21419 1.17447 0.81431 0.75804 0.57451 0.86013 0.87185 0.87308 0.24708 0.17215 0.21404 1.17447 0.81431 0.75798 0.57367 0.88354 0.87872 0.84298 0.18017 0.24881 0.20335 0.51331 0.32509 0.51331 0.32510 0.51490 0.29027 0.51133 0.29875 0.51209 0.26038 0.51178 0.30905 0.51209 0.26038 0.51178 0.30905 0.51490 0.29027 0.51133 0.29875 0.51262 0.25339 0.51241 0.24885 0.51241 0.24885 0.51262 0.25339 0.51247 0.26508 0.51255 0.27185 0.51273 0.26821 0.51261 0.27078 0.51273 0.26821 0.51261 0.27078 0.51247 0.26508 0.51255 0.27185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.258684 -0.218021 -0.218024 -0.258681 0.017874 0.017887 -0.328346 -0.297694 -0.297701 -0.328345 -0.045062 -0.051925 -0.051919 -0.045061 -0.558004 -0.559650 -0.559653 -0.558001 0.161599 0.161592 0.194829 0.189917 0.227534 0.179167 0.227533 0.179171 0.194825 0.189914 0.233995 0.238746 0.238743 0.233994 0.222452 0.215604 0.219057 0.216613 0.219055 0.216616 0.222452 0.215603 0.00000 -7.53612476e-06 6.43678255e-04 -1.69938118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0016 -4.3194 4.3194 -107.2298 -95.1034 -104.2026 -0.5542 -0.0010 0.0035 -5.0512 7.0752 -2.0240 -0.5542 -0.0010 0.0035 0.0125 -0.0348 6.7150 0.0154 0.0002 -11.4431 -0.0149 0.0172 27.9690 -16.8098 -2442.0592 -4010.6057 -2635.8383 -110.3338 -0.0285 -80.6506 -0.3590 -0.1242 -0.2709 -1053.4354 -725.0877 -1081.6096 -0.1473 0.0889 -134.3778 0 -846.3104479 6.143E-9 1.463E-5 -3.7554476,5.2602257,-1.5047781,-0.4120628,-0.0007412,0.002631 C01 [X(C14H22O4)] -0.0000075 0.0006437 -1.6993812 @ -0.000045172 -0.000015504 -0.000040928 -0.000010812 0.000014923 -0.000015303 0.000010781 -0.000014836 -0.000015400 0.000045223 0.000015614 -0.000040909 0.000057068 0.000027796 0.000022811 -0.000057106 -0.000027849 0.000022894 0.000002935 0.000011047 0.000052931 0.000010256 -0.000012901 -0.000005357 -0.000010189 0.000012847 -0.000005361 -0.000002945 -0.000011109 0.000052946 0.000006433 -0.000002827 -0.000001878 -0.000000143 0.000001653 -0.000000561 0.000000076 -0.000001691 -0.000000559 -0.000006372 0.000002801 -0.000001894 -0.000004760 0.000001668 -0.000007555 -0.000003438 -0.000007464 0.000003425 0.000003433 0.000007519 0.000003452 0.000004778 -0.000001688 -0.000007579 -0.000007638 -0.000000809 -0.000000392 0.000007643 0.000000811 -0.000000413 -0.000001762 -0.000000990 -0.000007906 0.000002181 -0.000003273 -0.000007852 -0.000004253 -0.000001676 0.000002391 -0.000000910 0.000003104 0.000004494 0.000004257 0.000001716 0.000002373 0.000000890 -0.000003148 0.000004490 0.000001759 0.000000960 -0.000007928 -0.000002199 0.000003280 -0.000007877 -0.000002963 -0.000001200 -0.000001145 -0.000000719 -0.000000862 0.000000166 0.000000714 0.000000898 0.000000157 0.000002951 0.000001189 -0.000001146 -0.000001363 0.000000431 0.000003053 -0.000000682 0.000001886 0.000001937 0.000000084 0.000001820 -0.000000515 -0.000001245 0.000001358 -0.000001721 -0.000000071 -0.000001803 -0.000000537 0.000001270 -0.000001364 -0.000001784 0.000001346 -0.000000427 0.000003041 0.000000665 -0.000001900 0.000001936 232.1473999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000085528 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5298.inp" -scrdir="/scratch/" chk=000085528-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 000085528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000041 0.078387 0.027467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.259154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.4717285541 224 520 224 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371919 0.000000 3.076798 2.680715 0.000000 3.756211 3.076837 2.371913 0.000000 1.481633 1.420937 2.427524 2.483951 0.000000 2.483927 2.427533 1.420935 1.481633 1.545644 0.000000 1.478077 3.603788 4.265392 4.429649 2.479670 3.357070 0.000000 2.929750 1.483022 4.142874 4.326610 2.419940 3.776297 3.871834 0.000000 4.326518 4.142893 1.483022 2.929805 3.776289 2.419951 5.332041 5.615988 0.000000 4.429548 4.265318 3.603832 1.478077 3.356976 2.479659 4.645777 5.331981 3.872015 0.000000 2.411232 4.639171 5.313062 5.859154 3.757679 4.655461 1.506570 4.669356 6.339481 6.118091 0.000000 4.328739 2.412469 4.892942 5.139916 3.695501 4.807125 5.367534 1.505205 6.296350 6.284987 6.095547 0.000000 5.139799 4.892913 2.412458 4.328770 4.807087 3.695498 6.285014 6.296280 1.505203 5.367704 7.065491 6.784292 0.000000 5.859092 5.313067 4.639212 2.411236 4.655426 3.757672 6.118109 6.339542 4.669523 1.506568 7.603451 7.065600 6.095719 0.000000 3.563153 5.891081 6.181346 6.747885 4.894923 5.544377 2.531799 6.016092 6.998618 6.825348 1.355210 7.444129 7.687762 8.314888 0.000000 5.186010 3.570594 5.939764 6.447469 4.832016 5.992511 6.198891 2.527291 7.332971 7.612384 6.663384 1.355216 7.629827 8.418605 7.995078 0.000000 6.447373 5.939779 3.570598 5.186074 5.992505 4.832034 7.612424 7.332961 2.527306 6.199114 8.418500 7.629899 1.355216 6.663627 9.037018 8.439220 0.000000 6.747811 6.181264 5.891087 3.563132 5.544301 4.894901 6.825361 6.998590 6.016250 2.531794 8.314908 7.687744 7.444284 1.355211 9.013151 9.037006 7.995305 0.000000 2.115382 2.103779 3.360906 2.583909 1.121608 2.174646 2.477221 2.636337 4.582015 3.053849 3.894567 3.952157 5.760793 4.305659 5.008524 5.144339 6.905293 4.965749 0.000000 2.583859 3.360904 2.103786 2.115381 2.174633 1.121610 3.053973 4.581992 2.636328 2.477236 4.305703 5.760805 3.952156 3.894546 4.965834 6.905266 5.144346 5.008535 2.597405 0.000000 2.146958 4.190587 4.255400 4.222743 2.858223 3.241407 1.111070 4.716590 5.067408 4.164863 2.162257 6.197461 6.135031 5.649947 2.666210 7.132881 7.444247 6.370447 2.792526 2.597101 0.000000 2.121995 3.651746 4.824435 4.528430 2.639567 3.743556 1.115640 3.623950 5.977197 4.630301 2.163382 5.115211 7.032197 6.005318 3.198626 5.976758 8.319926 6.521935 2.187403 3.603235 1.802056 0.000000 2.678950 2.129316 4.506323 5.034677 2.769343 4.208380 3.545049 1.105979 5.982889 5.986093 4.006386 2.173673 6.548111 7.135431 5.352208 2.684920 7.667446 7.832875 3.096170 4.845298 4.535745 3.414729 0.000000 3.216191 2.118412 4.681991 4.312798 2.588545 3.991319 3.782995 1.116190 6.112268 5.064552 4.707229 2.164667 6.987275 6.019380 6.029598 3.193191 8.039000 6.490711 2.303305 4.701096 4.578886 3.230628 1.805812 0.000000 5.034625 4.506409 2.129319 2.679021 4.208414 2.769360 5.986176 5.982992 1.105979 3.545254 7.135405 6.548298 2.173676 4.006586 7.832906 7.667584 2.684953 5.352396 4.845366 3.096141 5.676298 6.489638 6.518498 6.377221 0.000000 4.312654 4.681982 2.118411 3.216281 3.991290 2.588562 5.064595 6.112223 1.116190 3.783245 6.019277 6.987300 2.164662 4.707446 6.490693 8.038952 3.193201 6.029842 4.701107 2.303302 4.599471 5.797302 6.377062 6.510430 1.805815 0.000000 4.222638 4.255211 4.190598 2.146954 3.241259 2.858214 4.164875 5.067211 4.716751 1.111070 5.649971 6.134827 6.197594 2.162256 6.370483 7.444036 7.133059 2.666199 2.596899 2.792622 3.729297 3.933052 5.676121 4.599274 4.535925 4.579148 0.000000 4.528231 4.824345 3.651843 2.121992 3.743402 2.639537 4.630187 5.977074 3.624221 1.115640 6.005170 7.032145 5.115496 2.163380 6.521797 8.319849 5.977108 3.198644 3.603016 2.187352 3.932936 4.819387 6.489466 5.797164 3.415017 3.230968 1.802056 0.000000 2.654439 4.570168 5.624299 6.336569 4.002522 5.112236 2.208719 4.331017 6.781350 6.776535 1.098532 5.643041 7.375040 8.235115 2.135131 6.013912 8.708272 8.948408 4.216242 4.971253 3.113898 2.625789 3.474736 4.477071 7.600506 6.610854 6.313298 6.783801 0.000000 4.878144 2.647599 4.866820 4.840418 3.945076 4.804940 5.943505 2.209127 6.161192 6.010522 6.851046 1.098337 6.693269 6.581139 8.186499 2.136331 7.404379 7.163472 4.138842 5.848363 6.646841 5.665890 3.119459 2.632124 6.231982 6.942679 5.957847 6.851181 6.518533 0.000000 4.840256 4.866714 2.647572 4.878146 4.804849 3.945050 6.010504 6.161008 2.209118 5.943631 6.580981 6.693142 1.098338 6.851176 7.163475 7.404166 2.136324 8.186607 5.848294 4.138841 5.958039 6.851156 6.231680 6.942535 3.119456 2.632109 6.646927 5.666127 6.809264 6.770472 0.000000 6.336535 5.624429 4.570244 2.654468 5.112266 4.002528 6.776561 6.781555 4.331176 2.208716 8.235102 7.375344 5.643233 1.098531 8.948362 8.708573 6.014188 2.135135 4.971279 4.216169 6.313274 6.783964 7.600642 6.611105 3.474935 4.477225 3.113898 2.625764 8.841359 6.809653 6.518688 0.000000 4.437849 6.715424 7.070920 7.788832 5.836925 6.539820 3.529296 6.721208 7.885445 7.913400 2.141906 8.085781 8.447492 9.405708 1.095196 8.488297 9.787212 10.103944 5.993580 5.994310 3.758302 4.126125 5.934554 6.786910 8.772744 7.387347 7.458383 7.603268 2.486908 8.908197 7.823544 10.027600 0.000000 3.936241 6.281244 6.231831 6.623184 5.114532 5.509873 2.799997 6.586506 6.869047 6.502267 2.146036 8.056098 7.652986 7.961236 1.097330 8.735566 8.979813 8.638378 5.160125 4.747199 2.473931 3.480739 6.059606 6.531649 7.651856 6.215609 6.070876 6.058906 3.120527 8.699333 7.221483 8.599594 1.866845 0.000000 6.225606 4.444968 6.678866 7.162163 5.775865 6.829256 7.274144 3.525752 8.002765 8.367288 7.755836 2.141910 8.208011 9.044796 9.084893 1.095339 8.885424 9.630258 6.083227 7.800739 8.186198 7.039064 3.776532 4.122074 8.258675 8.794322 8.252608 9.124668 7.095188 2.488836 8.026761 9.263891 9.564989 9.824816 0.000000 5.088720 3.945193 6.284421 6.973761 5.050123 6.322546 6.004186 2.792716 7.706641 8.091816 6.224797 2.145486 7.955416 9.036224 7.514913 1.097282 8.854600 9.679452 5.392537 7.123346 7.019211 5.828118 2.494297 3.470721 8.172099 8.319886 7.858583 8.711242 5.442107 3.120875 7.590108 9.379909 7.888216 8.349829 1.867540 0.000000 7.162031 6.678836 4.444954 6.225654 6.829216 5.775863 8.367287 8.002691 3.525758 7.274353 9.044639 8.208018 2.141904 7.756076 9.630235 8.885347 1.095338 9.085116 7.800729 6.083223 8.252799 9.124685 8.258466 8.794307 3.776562 4.122073 8.186354 7.039408 9.263510 8.026915 2.488813 7.095472 10.298990 9.623797 9.272154 9.253059 0.000000 6.973726 6.284521 3.945235 5.088842 6.322609 5.050189 8.091917 7.706745 2.792763 6.004477 9.036183 7.955613 2.145498 6.225115 9.679502 8.854733 1.097282 7.515220 7.123450 5.392576 7.858827 8.711408 8.172075 8.320060 2.494369 3.470765 7.019461 5.828531 9.379699 7.590447 3.120878 5.442456 10.497093 9.557423 9.253276 9.375135 1.867535 0.000000 7.788775 7.070887 6.715439 4.437836 6.539773 5.836909 7.913419 7.885487 6.721363 3.529291 9.405729 8.447560 8.085943 2.141907 10.103935 9.787293 8.488541 1.095194 5.994260 5.993575 7.458341 7.603416 8.772773 7.387445 5.934738 6.787139 3.758291 4.126140 10.027657 7.823634 8.908315 2.486915 11.195576 9.714334 10.299117 10.497132 9.565236 7.888540 0.000000 6.623073 6.231623 6.281214 3.936195 5.509727 5.114488 6.502260 6.868859 6.586654 2.799985 7.961259 7.652763 8.056226 2.146035 8.638397 8.979595 8.735760 1.097331 4.747032 5.160169 6.070830 6.059008 7.651700 6.215450 6.059782 6.531916 2.473907 3.480768 8.599643 7.221244 8.699408 3.120528 9.714372 8.269718 9.623588 9.557193 9.824996 8.350107 1.866847 0.000000 C14H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:40OOOOCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2901970 0.2147110 0.2070935 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= 11628 NPrTT= 58414 LenC2= 10145 LenP2D= 31301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.40D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.001265056276 -846.082352898528 -0.081087842251 -846.285401264778 -0.203048366251 -846.303752854428 -0.018351589650 -846.309707873917 -0.005955019489 -846.310238027550 -0.000530153633 -846.310263061851 -0.000025034301 -846.310267724684 -0.000004662833 -846.310455212391 -0.000187487707 -846.310455194720 0.000000017670 -846.310455547133 -0.000000352412 -846.310455590074 -0.000000042941 -846.310455597139 -0.000000007065 -846.310455597667 -0.000000000528 -846.310455597735 -0.000000000068 -846.310455597743 -0.000000000009 -846.310455598 16 8.421380474983e+02 -4.601087005633e+03 1.600166773983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239498. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.18D+02 4.97D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.66D+01 2.02D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.49D-01 6.51D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.98D-05 1.10D-03. 59 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.25D-09 5.53D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.45D-13 7.01D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.77D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.878 -0.004 178.738 13.939 0.003 162.548 269.155 -0.007 286.862 25.657 0.007 252.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2755.400S 2017-06-14T06:24:41.000+02:00 -18.76669 -18.76669 -18.76636 -18.76636 -9.99951 -9.99944 -9.95654 -9.95654 -9.94447 -9.94447 -9.91501 -9.91501 -9.90409 -9.90409 -9.90408 -9.90408 -9.89405 -9.89405 -0.97812 -0.95590 -0.91286 -0.91242 -0.73042 -0.71958 -0.71111 -0.70866 -0.66690 -0.62787 -0.61213 -0.61091 -0.58878 -0.53167 -0.51327 -0.51080 -0.50333 -0.49890 -0.46992 -0.46948 -0.44462 -0.43901 -0.43870 -0.42475 -0.42420 -0.40668 -0.39973 -0.39839 -0.39533 -0.38573 -0.38222 -0.35871 -0.35550 -0.34797 -0.33987 -0.32444 -0.32225 -0.31303 -0.30509 -0.28629 -0.27920 -0.27104 -0.26942 -0.24517 -0.24366 -0.23303 -0.23271 -0.22590 -0.21692 -0.21419 -0.20395 -0.04099 -0.03874 -0.03170 -0.02733 0.04987 0.05407 0.06311 0.08454 0.08987 0.09345 0.09571 0.09994 0.10903 0.11454 0.12215 0.12255 0.12840 0.12904 0.13003 0.14094 0.14175 0.14883 0.15416 0.15521 0.15905 0.16580 0.17221 0.17258 0.17784 0.18534 0.18976 0.19398 0.20326 0.22079 0.22586 0.23036 0.23086 0.23740 0.23984 0.26418 0.27153 0.27361 0.27606 0.28768 0.28880 0.29217 0.29547 0.29814 0.30155 0.30304 0.31012 0.31468 0.31477 0.33813 0.34183 0.34917 0.35588 0.35630 0.36167 0.36434 0.36532 0.37658 0.37947 0.38519 0.39276 0.39309 0.39726 0.41011 0.41576 0.42440 0.43802 0.43841 0.45708 0.48634 0.51090 0.51901 0.52269 0.52664 0.55139 0.56263 0.56428 0.56986 0.57369 0.58468 0.58507 0.60667 0.70025 0.72706 0.73595 0.76612 0.79793 0.80774 0.83387 0.83624 0.85544 0.85553 0.86678 0.87239 0.87556 0.91517 0.92179 0.93212 0.94256 0.94287 0.98577 0.99975 1.00430 1.01862 1.03183 1.03809 1.05971 1.06438 1.06826 1.07904 1.09822 1.10388 1.15028 1.16497 1.17609 1.17657 1.18984 1.18996 1.20021 1.22056 1.22198 1.25674 1.29463 1.31857 1.33425 1.34261 1.35035 1.35367 1.42673 1.66820 1.72837 1.82729 1.85578 22.36243 22.37507 22.38693 22.40567 22.46193 22.54854 22.56072 22.57554 22.59246 22.63413 22.67257 22.67512 22.68465 22.68688 41.50585 41.54404 41.57247 41.57761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.258647 -0.217991 -0.217995 -0.258643 0.017641 0.017654 -0.328155 -0.297603 -0.297610 -0.328156 -0.045113 -0.051935 -0.051929 -0.045112 -0.558042 -0.559708 -0.559712 -0.558040 0.161640 0.161632 0.194784 0.189897 0.227534 0.179162 0.227534 0.179166 0.194781 0.189895 0.234002 0.238751 0.238748 0.234001 0.222465 0.215621 0.219075 0.216623 0.219073 0.216626 0.222465 0.215620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.258647 -0.217991 -0.217995 -0.258643 0.179281 0.179286 0.056527 0.109093 0.109089 0.056520 0.188889 0.186816 0.186820 0.188889 -0.119956 -0.124010 -0.124013 -0.119955 0.00000 -1.05550133e-04 -1.69941925e+00 -4.78669992e-04 1.79877961e+02 -4.22256660e-03 1.78737950e+02 1.39390633e+01 2.55718300e-03 1.62548360e+02 -3.1654 -0.0004 0.0002 0.0003 4.3691 6.8120 18.1654 22.1769 26.2663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1025 22.1455 26.2471 31.1648 36.9927 41.3215 41.5340 48.5789 52.1043 81.1473 81.6385 93.5696 98.9521 138.6391 155.9404 199.7097 208.0875 238.1077 238.7650 251.3895 277.0590 285.2591 382.1595 395.9083 403.2612 423.9792 435.5514 480.5835 538.3713 538.3792 607.9487 628.5872 636.6062 663.7201 729.6481 869.8523 873.6821 891.0684 913.6584 914.8797 921.9084 926.2803 949.0336 949.0612 951.8410 952.0932 960.7515 967.1794 969.2121 977.9269 981.7692 982.9770 991.8202 1001.9176 1009.9571 1012.7464 1013.0222 1019.6074 1089.9856 1138.0069 1145.3737 1146.1479 1147.3706 1152.2945 1208.7077 1209.5968 1213.3770 1214.0294 1278.5388 1278.5756 1279.8714 1279.8818 1299.0617 1302.4088 1316.9487 1320.3484 1353.7612 1361.9285 1372.2417 1380.9394 1431.4404 1431.6361 1433.2506 1433.3816 1468.1104 1468.7305 1471.4448 1471.7700 1664.7931 1664.9968 1665.7753 1665.7906 2847.6472 2856.4310 2899.8263 2900.6940 2903.5981 2904.7053 2970.6809 2970.8530 3031.7348 3031.7419 3091.0455 3091.0499 3091.2935 3091.3004 3119.6916 3119.7535 3122.9666 3122.9785 3201.2275 3201.2351 3202.0126 3202.0690 4.2798 4.2375 4.5114 3.5784 2.1394 2.4879 1.9209 2.9414 2.0581 2.9722 3.2201 3.0154 3.1196 4.0179 3.3101 3.4394 2.9085 5.3612 4.9187 3.5518 3.6171 4.4063 3.0056 2.6075 2.5158 2.6020 2.4454 3.6616 2.2725 2.6317 1.6784 1.6013 1.7665 2.1688 3.5910 3.3397 4.5894 4.1114 1.7194 1.9001 1.7666 1.6507 1.4137 1.4157 1.3327 1.3400 2.3461 2.0023 2.8928 3.8043 1.7698 1.7026 3.2876 1.4643 1.2294 1.3417 1.3332 1.7518 4.5260 2.4945 1.6786 1.6715 1.6523 2.0146 1.2544 1.2753 1.2530 1.2717 1.2381 1.2426 1.2360 1.2372 1.1119 1.2212 1.2174 1.2233 1.2553 1.5270 1.2612 1.3164 1.1963 1.2019 1.2050 1.2088 1.0938 1.0935 1.0915 1.0918 4.7857 4.7837 4.8240 4.8261 1.0800 1.0817 1.0612 1.0624 1.0647 1.0645 1.0996 1.0988 1.0931 1.0930 1.0605 1.0606 1.0606 1.0606 1.0945 1.0945 1.0946 1.0946 1.1142 1.1142 1.1142 1.1141 0.0008 0.0012 0.0018 0.0020 0.0017 0.0025 0.0020 0.0041 0.0033 0.0115 0.0126 0.0156 0.0180 0.0455 0.0474 0.0808 0.0742 0.1791 0.1652 0.1322 0.1636 0.2113 0.2586 0.2408 0.2410 0.2756 0.2733 0.4983 0.3881 0.4494 0.3655 0.3728 0.4218 0.5629 1.1264 1.4888 2.0640 1.9233 0.8457 0.9370 0.8846 0.8344 0.7502 0.7513 0.7114 0.7157 1.2759 1.1035 1.6010 2.1436 1.0051 0.9693 1.9054 0.8660 0.7388 0.8108 0.8061 1.0730 3.1681 1.9033 1.2975 1.2937 1.2816 1.5761 1.0798 1.0994 1.0869 1.1043 1.1925 1.1968 1.1929 1.1941 1.1056 1.2205 1.2440 1.2565 1.3555 1.6688 1.3992 1.4791 1.4442 1.4514 1.4584 1.4633 1.3890 1.3898 1.3923 1.3934 7.8147 7.8134 7.8866 7.8902 5.1599 5.2000 5.2575 5.2670 5.2885 5.2916 5.7176 5.7140 5.9194 5.9191 5.9702 5.9703 5.9716 5.9716 6.2761 6.2763 6.2896 6.2896 6.7274 6.7275 6.7305 6.7306 0.0859 0.0016 0.4422 0.2366 0.3058 0.0668 3.9411 0.2392 3.3520 0.0029 1.0977 0.0024 1.0933 0.6104 0.3620 14.9007 1.1980 14.5320 0.1571 0.1456 14.1449 2.1143 0.6559 0.0272 0.6508 0.9626 3.2769 1.1704 3.5515 6.2859 16.0267 3.8247 16.0290 4.6395 1.9455 7.2820 168.3191 85.6695 11.4558 21.9787 35.0590 64.4079 0.4381 14.7944 133.1451 218.4670 66.1356 92.7536 110.9390 155.4946 64.7085 12.9260 163.2204 0.0065 83.3616 0.0134 6.3695 29.9969 93.7786 50.9355 0.0421 7.1166 3.2721 80.0474 11.4132 1.2276 4.0657 0.3554 0.1003 0.5320 0.8980 0.1292 19.0616 25.3364 62.9751 19.9019 13.8463 9.2287 2.9039 21.5418 22.9833 1.6799 22.2029 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