Gaussian 09 GINC-KIMIK2025 CBGUSER 000086007 EM64L-G09RevD.01 14-Jun-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 256.1274999999998 0 1 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31863.inp" -scrdir="/scratch/" chk=000086007.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 000086007 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 32 19 33 18 19 9 11 16 10 11 17 12 18 20 13 19 21 22 23 14 24 25 15 26 27 16 28 29 17 30 31 1.2221 1.222 1.3555 0.9809 1.3555 0.981 1.222 1.2221 1.4453 1.4493 1.3937 1.4453 1.4494 1.3938 1.5188 1.4976 1.0944 1.5186 1.4976 1.0943 1.0947 1.0947 1.5275 1.0974 1.0944 1.5275 1.0975 1.0943 1.5102 1.0928 1.0944 1.5101 1.0928 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 9 9 11 10 10 11 7 7 7 12 12 18 8 8 8 13 13 19 7 7 7 8 8 22 9 9 9 14 14 24 10 10 10 15 15 26 12 12 12 16 16 28 13 13 13 17 17 30 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 33 11 16 16 11 17 17 12 18 20 18 20 20 13 19 21 19 21 21 8 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 7 14 14 8 15 15 5 9 9 6 10 10 111.9196 111.9239 121.9622 112.9334 125.0789 121.963 112.9334 125.0781 103.3364 108.1619 110.1947 111.9386 112.1162 110.7771 103.3391 108.1561 110.1745 111.9406 112.138 110.775 112.5342 109.7591 108.3179 108.364 109.7402 108.0304 104.2659 109.5206 113.9476 108.955 112.1312 107.912 104.2692 109.5194 113.9568 108.9522 112.128 107.9065 103.629 111.7224 111.5311 110.9676 108.8138 109.9981 103.6333 111.7265 111.531 110.9588 108.8123 109.9996 128.2199 124.6032 107.1506 128.2183 124.6122 107.1436 124.274 110.675 125.0509 124.2657 110.6832 125.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 32 32 33 33 11 11 11 16 16 16 9 9 9 16 16 16 9 9 11 11 11 11 11 17 17 17 10 10 10 17 17 17 10 10 11 11 7 7 7 18 18 18 20 20 20 7 7 12 12 20 20 8 8 8 19 19 19 21 21 21 8 8 13 13 21 21 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 12 12 28 28 29 29 13 13 30 30 31 31 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 9 6 10 12 18 20 12 18 20 8 22 23 8 22 23 1 14 1 14 13 19 21 13 19 21 7 22 23 7 22 23 2 15 2 15 14 24 25 14 24 25 14 24 25 3 5 3 5 3 5 15 26 27 15 26 27 15 26 27 4 6 4 6 4 6 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 1 7 1 7 1 7 2 8 2 8 2 8 0.0367 179.9221 0.0419 179.9089 163.3634 -77.8292 43.3991 -18.3849 100.4225 -138.3492 -61.674 177.5637 59.8299 120.2936 -0.4687 -118.2025 -177.6291 0.5553 0.5584 178.7428 163.3671 -77.8244 43.3855 -18.3826 100.4259 -138.3642 -62.2112 59.3483 177.0983 119.7579 -118.6826 -0.9327 -177.6397 0.5553 0.5464 178.7414 28.143 -88.3278 150.7079 -88.014 155.5152 34.5509 146.7824 30.3116 -90.6527 151.2511 -28.8646 -95.555 84.3293 30.3842 -149.7315 28.1378 -88.3309 150.7065 -88.015 155.5163 34.5537 146.7655 30.2967 -90.6659 151.2527 -28.8815 -95.5523 84.3135 30.4156 -149.7186 -27.96 -147.4947 88.9371 88.9038 -30.6309 -154.1991 -151.7076 88.7578 -34.8104 -27.9566 -147.4855 88.9413 88.9063 -30.6226 -154.1959 -151.7157 88.7554 -34.8178 -164.2983 17.4346 -44.2485 137.4845 76.9143 -101.3527 -164.2936 17.4295 -44.2406 137.4824 76.9176 -101.3594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9248 LenP2D= 30502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.43D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00409 0.00592 0.00609 0.00754 0.00799 0.01003 0.01038 0.01067 0.01121 0.01308 0.02248 0.02276 0.02293 0.03186 0.03385 0.03653 0.03676 0.04165 0.04286 0.04911 0.05084 0.05249 0.05254 0.05333 0.05615 0.05669 0.06067 0.06086 0.06615 0.06825 0.07057 0.07068 0.07127 0.07835 0.07915 0.08493 0.08507 0.10053 0.10364 0.10688 0.13339 0.13711 0.13882 0.15881 0.16000 0.19884 0.19987 0.21888 0.23010 0.23350 0.24432 0.24605 0.24995 0.24999 0.25021 0.25099 0.26826 0.27225 0.28149 0.28674 0.29009 0.29027 0.30523 0.30632 0.32639 0.33466 0.33962 0.33974 0.34150 0.34255 0.34280 0.34304 0.34313 0.34320 0.34325 0.34386 0.34495 0.34534 0.37359 0.38340 0.38958 0.39796 0.44706 0.44735 0.49552 0.51199 0.51609 0.53870 0.85713 0.94480 0.94492 0.94560 RFO step: Lambda=-4.55317872D-08. 1 2 3 0.00232922 0.00000220 0.00000000 0.00000137 0.00000036 0.00000036 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.39096 2.39096 2.64486 1.88100 2.64486 1.88100 2.35886 2.35885 2.77718 2.77222 2.62753 2.77718 2.77223 2.62752 2.96282 2.89912 2.09114 2.96282 2.89912 2.09114 2.08114 2.08114 2.92967 2.08454 2.07897 2.92967 2.08455 2.07897 2.89967 2.08115 2.09037 2.89967 2.08115 2.09037 1.91323 1.91323 2.16118 1.99548 2.12644 2.16116 1.99547 2.12647 1.80135 1.94160 1.92508 1.97691 1.94828 1.87138 1.80136 1.94160 1.92508 1.97691 1.94828 1.87136 1.96416 1.90665 1.89078 1.89073 1.90671 1.90415 1.82225 1.89396 1.94788 1.92395 1.98832 1.88561 1.82223 1.89398 1.94787 1.92396 1.98831 1.88562 1.81983 1.98259 1.96313 1.92456 1.89466 1.87752 1.81981 1.98259 1.96312 1.92454 1.89470 1.87752 2.16931 2.23577 1.87810 2.16933 2.23576 1.87810 2.14215 1.92274 2.21801 2.14216 1.92274 2.21801 0.02201 -3.09570 0.02206 -3.09570 2.90023 -1.25753 0.81679 -0.22728 1.89814 -2.31073 -1.79955 2.38284 0.31049 1.32694 -0.77385 -2.84620 3.09593 -0.04382 -0.03190 3.11153 2.90030 -1.25745 0.81684 -0.22714 1.89829 -2.31060 -1.79941 0.31053 2.38289 1.32700 -2.84624 -0.77388 3.09629 -0.04406 -0.03146 3.11137 0.39575 -1.65598 2.55135 -1.70570 2.52575 0.44990 2.46311 0.41138 -1.66447 -3.11598 0.05079 -1.09618 2.07059 1.06099 -2.05543 0.39577 -1.65598 2.55134 -1.70570 2.52574 0.44987 2.46313 0.41139 -1.66448 -3.11583 0.05088 -1.09602 2.07070 1.06115 -2.05532 -0.42406 -2.51977 1.62539 1.60694 -0.48877 -2.62679 -2.55328 1.63420 -0.50383 -0.42420 -2.51988 1.62529 1.60682 -0.48885 -2.62688 -2.55339 1.63412 -0.50390 -2.84008 0.29958 -0.70576 2.43390 1.34696 -1.79657 -2.84048 0.29981 -0.70618 2.43412 1.34655 -1.79634 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 0.00000 0.00003 -0.00007 0.00004 0.00000 -0.00007 0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00007 0.00004 -0.00049 -0.00032 -0.00045 0.00123 0.00140 0.00127 -0.00076 -0.00075 -0.00082 -0.00261 -0.00260 -0.00267 -0.00018 -0.00110 0.00150 0.00058 -0.00076 -0.00057 -0.00068 0.00088 0.00106 0.00095 -0.00110 -0.00097 -0.00092 -0.00284 -0.00272 -0.00267 -0.00130 -0.00042 0.00029 0.00117 -0.00083 -0.00107 -0.00094 -0.00092 -0.00116 -0.00103 -0.00118 -0.00142 -0.00129 0.00074 0.00078 0.00090 0.00094 0.00114 0.00118 -0.00094 -0.00114 -0.00097 -0.00102 -0.00122 -0.00106 -0.00130 -0.00150 -0.00133 0.00067 0.00079 0.00083 0.00094 0.00106 0.00117 0.00025 0.00031 0.00032 0.00048 0.00053 0.00054 0.00038 0.00044 0.00045 0.00072 0.00067 0.00070 0.00089 0.00083 0.00087 0.00076 0.00070 0.00074 -0.00049 0.00047 -0.00050 0.00047 -0.00048 0.00049 0.00070 -0.00022 0.00073 -0.00019 0.00071 -0.00021 2.39103 2.39103 2.64493 1.88100 2.64494 1.88100 2.35885 2.35885 2.77726 2.77235 2.62743 2.77726 2.77234 2.62743 2.96288 2.89898 2.09120 2.96287 2.89898 2.09121 2.08112 2.08112 2.92964 2.08454 2.07898 2.92965 2.08454 2.07897 2.89965 2.08115 2.09036 2.89966 2.08115 2.09035 1.91318 1.91318 2.16128 1.99551 2.12629 2.16129 1.99553 2.12626 1.80143 1.94158 1.92471 1.97702 1.94836 1.87147 1.80143 1.94157 1.92472 1.97704 1.94833 1.87147 1.96413 1.90681 1.89063 1.89066 1.90675 1.90421 1.82234 1.89405 1.94777 1.92407 1.98823 1.88551 1.82238 1.89402 1.94779 1.92405 1.98824 1.88550 1.81983 1.98261 1.96308 1.92450 1.89473 1.87753 1.81988 1.98258 1.96309 1.92455 1.89466 1.87751 2.16935 2.23569 1.87814 2.16933 2.23569 1.87817 2.14212 1.92274 2.21804 2.14211 1.92274 2.21804 0.02199 -3.09569 0.02199 -3.09567 2.89974 -1.25785 0.81633 -0.22605 1.89954 -2.30946 -1.80031 2.38209 0.30966 1.32434 -0.77645 -2.84887 3.09575 -0.04492 -0.03040 3.11212 2.89954 -1.25802 0.81616 -0.22626 1.89936 -2.30965 -1.80051 0.30956 2.38197 1.32416 -2.84896 -0.77655 3.09499 -0.04449 -0.03117 3.11254 0.39492 -1.65705 2.55041 -1.70662 2.52459 0.44887 2.46193 0.40996 -1.66577 -3.11524 0.05156 -1.09528 2.07153 1.06213 -2.05425 0.39483 -1.65712 2.55037 -1.70672 2.52452 0.44882 2.46183 0.40988 -1.66582 -3.11516 0.05167 -1.09519 2.07164 1.06221 -2.05415 -0.42381 -2.51945 1.62572 1.60742 -0.48823 -2.62625 -2.55290 1.63463 -0.50338 -0.42348 -2.51921 1.62599 1.60771 -0.48802 -2.62601 -2.55263 1.63482 -0.50316 -2.84057 0.30005 -0.70625 2.43437 1.34648 -1.79608 -2.83979 0.29959 -0.70544 2.43393 1.34726 -1.79655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.007597 0.002330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261617e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 32 19 33 18 19 9 11 16 10 11 17 12 18 20 13 19 21 22 23 14 24 25 15 26 27 16 28 29 17 30 31 1.2652 1.2652 1.3996 0.9954 1.3996 0.9954 1.2483 1.2483 1.4696 1.467 1.3904 1.4696 1.467 1.3904 1.5679 1.5341 1.1066 1.5679 1.5341 1.1066 1.1013 1.1013 1.5503 1.1031 1.1001 1.5503 1.1031 1.1001 1.5344 1.1013 1.1062 1.5344 1.1013 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 9 9 11 10 10 11 7 7 7 12 12 18 8 8 8 13 13 19 7 7 7 8 8 22 9 9 9 14 14 24 10 10 10 15 15 26 12 12 12 16 16 28 13 13 13 17 17 30 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 33 11 16 16 11 17 17 12 18 20 18 20 20 13 19 21 19 21 21 8 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 7 14 14 8 15 15 5 9 9 6 10 10 109.62 109.6201 123.8263 114.3328 121.8358 123.8252 114.332 121.8377 103.2095 111.2454 110.2991 113.2686 111.6281 107.222 103.2103 111.2455 110.2989 113.2687 111.6285 107.2211 112.5383 109.2433 108.3334 108.3309 109.2464 109.0999 104.4071 108.5157 111.6055 110.234 113.9221 108.0377 104.4059 108.5171 111.6047 110.2346 113.9218 108.0381 104.2687 113.5938 112.4789 110.2689 108.5558 107.574 104.2673 113.5942 112.4786 110.268 108.5582 107.5739 124.2925 128.0999 107.6075 124.2932 128.0997 107.6071 122.7363 110.1647 127.0829 122.7365 110.165 127.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 33 33 11 11 11 16 16 16 9 9 9 16 16 16 9 9 11 11 11 11 11 17 17 17 10 10 10 17 17 17 10 10 11 11 7 7 7 18 18 18 20 20 20 7 7 12 12 20 20 8 8 8 19 19 19 21 21 21 8 8 13 13 21 21 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 12 12 28 28 29 29 13 13 30 30 31 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 5 9 6 10 12 18 20 12 18 20 8 22 23 8 22 23 1 14 1 14 13 19 21 13 19 21 7 22 23 7 22 23 2 15 2 15 14 24 25 14 24 25 14 24 25 3 5 3 5 3 5 15 26 27 15 26 27 15 26 27 4 6 4 6 4 6 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 1 7 1 7 1 7 2 8 2 8 2 1.2613 -177.3707 1.264 -177.3708 166.1712 -72.0511 46.7983 -13.0224 108.7552 -132.3953 -103.1069 136.5265 17.7896 76.0283 -44.3384 -163.0752 177.3837 -2.5107 -1.8278 178.2778 166.1751 -72.0466 46.8015 -13.0142 108.7641 -132.3877 -103.0987 17.7921 136.5293 76.0317 -163.0774 -44.3403 177.4045 -2.5247 -1.8027 178.2681 22.675 -94.8807 146.1818 -97.7295 144.7148 25.7772 141.1259 23.5702 -95.3674 -178.5325 2.9099 -62.8065 118.6359 60.7901 -117.7675 22.6758 -94.8805 146.181 -97.7293 144.7143 25.7759 141.127 23.5707 -95.3677 -178.5242 2.9153 -62.7971 118.6424 60.7993 -117.7613 -24.2969 -144.372 93.1283 92.0709 -28.0042 -150.504 -146.2923 93.6326 -28.8672 -24.305 -144.3783 93.122 92.064 -28.0093 -150.509 -146.2985 93.6282 -28.8715 -162.7245 17.1647 -40.4369 139.4522 77.1752 -102.9357 -162.7476 17.178 -40.4609 139.4648 77.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1274999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.13245 0.85924 0.97241 0.83226 1.17038 1.13920 1.09883 0.38282 0.29475 0.32743 1.13245 0.85924 0.97241 0.83223 1.16942 1.14040 1.09868 0.38199 0.29542 0.32718 1.13229 0.85941 0.95299 0.86715 1.19268 1.06156 1.22286 0.41021 0.25641 0.43347 1.13229 0.85941 0.95299 0.86713 1.19155 1.06269 1.22286 0.40882 0.25780 0.43343 1.13249 0.85917 0.97638 0.83826 1.10417 1.23527 1.05672 0.34572 0.42011 0.23283 1.13249 0.85917 0.97640 0.83828 1.10545 1.23394 1.05670 0.34626 0.41960 0.23279 1.15915 0.83107 0.82029 0.67195 1.04621 0.97578 1.08437 0.22435 0.07356 0.26421 1.15915 0.83107 0.82025 0.67205 1.04648 0.97553 1.08429 0.22519 0.07334 0.26409 1.17423 0.81403 0.73756 0.57501 0.88344 0.90063 0.87214 0.07893 0.05295 0.06070 1.17423 0.81403 0.73758 0.57485 0.88272 0.90139 0.87216 0.07825 0.05372 0.06081 1.17421 0.81425 0.73539 0.65809 0.80230 0.98320 0.87568 0.05227 0.22645 0.08316 1.17422 0.81418 0.72530 0.63073 0.93162 0.85845 0.90246 0.24505 0.07075 0.13617 1.17422 0.81418 0.72530 0.63071 0.93206 0.85803 0.90251 0.24598 0.06975 0.13609 1.17417 0.81419 0.72631 0.63266 0.91831 0.90707 0.89192 0.16918 0.15772 0.15238 1.17417 0.81419 0.72631 0.63266 0.91832 0.90711 0.89189 0.16933 0.15770 0.15231 1.17451 0.81411 0.79465 0.20384 0.83994 0.84292 0.82605 0.13116 0.07255 0.11519 1.17451 0.81411 0.79466 0.20389 0.83983 0.84305 0.82606 0.13074 0.07276 0.11527 1.17457 0.81387 0.81294 0.18465 0.81726 0.81099 0.84796 0.16268 0.09387 0.11529 1.17457 0.81387 0.81293 0.18481 0.81786 0.81037 0.84793 0.16250 0.09427 0.11532 0.51567 0.19342 0.51568 0.19329 0.51099 0.20769 0.51101 0.20725 0.51692 0.23613 0.51560 0.23120 0.51687 0.23618 0.51561 0.23111 0.51335 0.22883 0.51095 0.22021 0.51334 0.22875 0.51094 0.22020 0.47659 0.13775 0.47656 0.13775 0.0249 0.0102 -6.3174 6.3175 -94.5584 -119.0210 -114.2330 -13.0039 0.0320 -0.0089 14.7124 -9.7502 -4.9622 -13.0039 0.0320 -0.0089 0.4210 0.5235 1.1018 0.2318 -0.1059 -38.9341 -0.0284 -0.0446 -17.7371 -27.4640 -3364.2014 -1811.9668 -646.3558 -222.8020 0.1285 -260.1760 0.3978 -0.0317 -0.0006 -649.0394 -798.2744 -432.3461 -0.0431 0.3639 19.9210 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 0 256.1274999999998 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005353 0.000000 5.748182 4.941723 0.000000 4.941248 5.748104 9.048104 0.000000 4.619765 4.899859 2.325195 7.525003 0.000000 4.899352 4.619719 7.524968 2.325197 5.893521 0.000000 2.348720 3.279540 3.701141 5.610257 2.844649 4.646083 0.000000 3.279247 2.348728 5.610339 3.701145 4.646260 2.844645 2.440073 0.000000 3.608334 3.329747 2.406831 6.962987 2.494217 5.812406 1.469621 3.490608 0.000000 3.329250 3.608335 6.962997 2.406838 5.812464 2.494212 3.490530 1.469621 4.746879 0.000000 2.884351 2.884399 4.524093 4.524099 3.239611 3.239492 1.466996 1.467000 2.590787 2.590777 0.000000 3.657997 4.395740 3.003247 7.783221 3.589818 6.995586 2.381389 4.496124 1.567857 5.527225 3.797505 0.000000 4.395268 3.658023 7.783363 3.003166 6.995748 3.589856 4.496139 2.381402 5.527347 1.567856 3.797522 6.150349 0.000000 2.520164 5.129626 4.140438 7.218439 3.963140 6.743202 2.361897 4.486961 2.463982 5.177947 3.774229 1.550316 5.962961 0.000000 5.129273 2.520161 7.218731 4.140317 6.743510 3.963172 4.487058 2.361890 5.178204 2.463961 3.774235 5.963133 1.550314 6.171229 0.000000 1.265243 4.375564 4.540743 5.716038 3.707819 5.250559 1.390427 3.176644 2.403534 3.749543 2.497449 2.435288 4.730996 1.534441 5.091704 0.000000 4.375241 1.265244 5.716279 4.540742 5.250908 3.707964 3.176701 1.390426 3.749735 2.403523 2.497474 4.731059 2.435263 5.091643 1.534440 4.053873 0.000000 4.530432 4.300124 1.399598 7.749934 1.248253 6.266696 2.479389 4.468449 1.534146 5.751940 3.245571 2.590788 6.725260 3.370761 6.338602 3.400948 4.827674 0.000000 4.299598 4.530393 7.749921 1.399599 6.266718 1.248252 4.468320 2.479391 5.751910 1.534148 3.245519 6.725109 2.590792 6.338299 3.370741 4.827382 3.401019 6.475070 0.000000 4.333096 2.506867 2.642616 7.054658 3.150371 5.833195 2.124307 3.383990 1.106585 4.763128 2.821416 2.227477 5.305393 3.360715 4.663510 3.216028 3.228179 2.140889 5.796304 0.000000 2.506292 4.333132 7.054552 2.642683 5.833120 3.150325 3.383852 2.124306 4.763022 1.106586 2.821414 5.305148 2.227482 4.663134 3.360706 3.227898 3.215979 5.796207 2.140879 5.000039 0.000000 2.707291 3.924182 5.156718 4.101154 3.445331 2.847008 2.104722 2.093122 3.380269 2.660333 1.101291 4.460908 4.130437 4.107790 4.426514 2.700099 3.367095 3.785176 2.929586 3.815976 2.669449 0.000000 3.924181 2.707297 4.101196 5.156778 2.847280 3.445318 2.093152 2.104767 2.660391 3.380312 1.101294 4.130477 4.460965 4.426577 4.107828 3.367102 2.700199 2.929737 3.785206 2.669459 3.816011 1.794274 0.000000 4.056818 4.159077 3.696340 7.894216 4.523697 7.272838 2.911395 4.560425 2.184821 5.547773 4.201230 1.103093 5.888022 2.191625 5.605709 2.954688 4.532258 3.443657 6.884666 2.364368 5.389297 4.994810 4.569360 0.000000 4.582323 5.211419 2.609473 8.819259 3.702609 7.915833 3.294740 5.502825 2.222326 6.587329 4.681152 1.100146 7.233827 2.235398 6.975652 3.368933 5.694264 2.662238 7.730554 2.823031 6.367699 5.302453 4.860072 1.782885 0.000000 4.158661 4.056891 7.894342 3.696299 7.272979 4.523731 4.560473 2.911422 5.547890 2.184839 4.201287 5.888014 1.103094 5.605543 2.191631 4.532264 2.954606 6.884799 3.443671 5.389519 2.364401 4.569387 4.994885 5.512798 6.980420 0.000000 5.210887 4.582322 8.819391 2.609329 7.915963 3.702640 5.502808 3.294741 6.587433 2.222317 4.681142 7.233805 1.100145 6.975433 2.235392 5.694144 3.368937 7.730684 2.662223 6.367945 2.823029 4.859988 5.302492 6.980422 8.320058 1.782888 0.000000 2.786540 5.672742 5.088485 7.500007 5.063872 7.338288 3.219305 5.008660 3.389118 5.499605 4.553184 2.232281 6.091372 1.101298 6.419948 2.176741 5.542729 4.427129 6.768629 4.128522 4.876049 4.875981 5.310606 2.423760 2.845784 5.544046 7.071539 0.000000 2.956560 5.996082 4.181938 7.774249 3.818176 7.213918 2.966616 5.241403 3.017546 5.905019 4.308203 2.222268 6.850747 1.106174 7.116321 2.158338 5.975759 3.448015 6.909289 4.050975 5.325294 4.441854 4.884321 3.082618 2.471641 6.547292 7.826995 1.781049 0.000000 5.672525 2.786620 7.500444 5.088354 7.338707 5.063904 5.008890 3.219350 5.500007 3.389130 4.553269 6.091722 2.232283 6.420121 1.101297 5.542968 2.176728 6.769063 4.427115 4.876557 4.128565 5.310627 4.876072 5.544400 7.071937 2.423791 2.845755 6.544858 7.442603 0.000000 5.995647 2.956453 7.774518 4.181731 7.214177 3.818133 5.241418 2.966532 5.905231 3.017467 4.308101 6.850894 2.222265 7.116276 1.106176 5.975726 2.158370 6.909553 3.447918 5.325646 4.050915 4.884124 4.441789 6.547449 7.827205 3.082637 2.471646 7.442398 8.015149 1.781048 0.000000 6.436791 5.693695 0.995385 9.619211 2.411571 7.955686 4.439947 6.306715 3.281822 7.653092 5.124438 3.918041 8.561373 4.919804 7.994612 5.281904 6.470529 1.971103 8.304002 3.541553 7.757101 5.639183 4.588746 4.670593 3.439258 8.739220 9.567497 5.902260 4.793872 8.336794 8.475327 0.000000 5.693216 6.436704 9.619196 0.995385 7.955701 2.411577 6.306610 4.439951 7.653065 3.281828 5.124425 8.561216 3.917980 7.994299 4.919700 6.470246 5.281936 8.303998 1.971104 7.757200 3.541598 4.588670 5.639236 8.739085 9.567351 4.670562 3.439145 8.336344 8.475035 5.902136 4.793679 10.117648 0.000000 0.6359303 0.2294865 0.2211382 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -986.774321292302 -986.462338474278 0.311982818023 -987.102519803181 -0.640181328903 -987.180347587763 -0.077827784582 -987.250167455921 -0.069819868158 -987.257120040691 -0.006952584770 -987.258090301437 -0.000970260746 -987.258176915049 -0.000086613612 -987.258182224490 -0.000005309442 -987.258205017244 -0.000022792754 -987.258205232429 -0.000000215185 -987.258205407010 -0.000000174581 -987.258205479275 -0.000000072265 -987.258205521677 -0.000000042402 -987.258205522962 -0.000000001285 -987.258205522997 -0.000000000035 -987.258205523021 -0.000000000025 -987.258205523 17 9.843459386142e+02 -5.436004535565e+03 1.902498614672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.80813242e-03 4.02454278e-03 -2.48547336e+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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026426640 -0.034690513 0.033570076 -0.026670416 0.034673038 0.033698994 -0.000469413 0.020610639 -0.019698800 0.000576110 -0.020661120 -0.019706157 -0.019645836 -0.010103117 0.036998337 0.019533007 0.010145904 0.036913546 0.015040470 -0.015985686 -0.001352863 -0.015123737 0.015776056 -0.001135053 0.015229419 0.006388878 0.000750561 -0.015296443 -0.006532640 0.000842625 0.000022619 0.000128413 0.007216194 -0.011805579 -0.008891026 -0.016859640 0.011743070 0.009070788 -0.016992923 -0.004945647 0.001950950 -0.009098589 0.004984890 -0.001893420 -0.009093867 -0.017422033 0.020918129 -0.018604167 0.017578769 -0.021010748 -0.018698004 0.009573089 0.003889244 -0.015249525 -0.009444226 -0.003856839 -0.015141018 0.000119933 0.006943471 -0.002907525 -0.000087545 -0.006969564 -0.002971061 -0.004493950 -0.008923830 0.004567952 0.004517126 0.008944091 0.004690389 0.002528803 0.001485226 -0.004377530 -0.002825961 0.004801577 -0.002537191 -0.002479818 -0.001506311 -0.004331286 0.002870639 -0.004799047 -0.002545373 -0.001672212 -0.006508376 0.001118833 -0.005321806 -0.002912275 0.003451527 0.001650731 0.006498310 0.001117148 0.005294455 0.002938285 0.003443988 -0.007966925 0.006807307 0.006476012 0.007981776 -0.006725791 0.006444388 0.036998337 0.013502307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.285063362965 -987.285111739089 -0.000048376124 -987.285111475891 0.000000263198 -987.285112180101 -0.000000704210 -987.285112197164 -0.000000017063 -987.285112211612 -0.000000014448 -987.285112213770 -0.000000002159 -987.285112213813 -0.000000000043 -987.285112213783 0.000000000030 -987.285112214 9 9.829329417345e+02 -5.360211866514e+03 1.865917510745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825159 -18.825154 -18.782847 -18.782841 -18.743141 -18.743133 -14.041425 -14.041420 -10.049931 -10.049925 -10.005872 -10.005865 -9.977054 -9.970766 -9.970755 -9.925760 -9.925752 -9.918460 -9.918453 -1.031949 -1.031888 -0.962567 -0.954767 -0.952103 -0.951373 -0.891668 -0.868868 -0.761103 -0.723773 -0.693406 -0.693282 -0.645064 -0.597237 -0.596080 -0.571421 -0.562171 -0.533453 -0.489558 -0.483947 -0.465901 -0.463802 -0.458164 -0.432142 -0.431653 -0.415598 -0.414736 -0.411343 -0.410795 -0.403762 -0.390118 -0.382554 -0.382031 -0.362341 -0.358979 -0.352272 -0.350947 -0.345429 -0.345035 -0.344647 -0.332960 -0.328436 -0.307510 -0.306807 -0.290966 -0.290910 -0.249386 -0.248694 -0.231868 -0.219345 -0.211824 -0.210988 -0.067686 -0.067128 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0.02231 -0.21784 0.20495 0.28855 0.48345 0.15258 0.31775 -0.18954 -0.25942 -0.12920 -0.20068 -0.02837 -0.18660 -0.13442 -0.44459 0.23595 0.23161 0.16255 0.14271 0.27090 -0.11211 0.07854 0.14339 0.15953 0.08543 0.26961 -0.03285 0.27381 -0.01364 -0.00725 0.01468 -0.01785 -0.03059 0.02882 -0.02044 0.05621 -0.04961 0.02013 -0.00993 -0.01266 -0.00604 -0.00495 -0.00391 0.00319 -0.00142 0.00232 0.00470 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.13250 0.85921 0.97088 0.85972 1.13591 1.11696 1.12950 0.34094 0.31603 0.41119 1.13250 0.85921 0.97089 0.85972 1.13592 1.11708 1.12937 0.34100 0.31603 0.41114 1.13236 0.85938 0.95374 0.88948 1.09723 1.18183 1.16685 0.32555 0.42167 0.38481 1.13236 0.85938 0.95374 0.88948 1.09720 1.18178 1.16692 0.32553 0.42162 0.38489 1.13255 0.85913 0.97905 0.85323 1.19567 1.09009 1.08604 0.41727 0.36734 0.23768 1.13255 0.85913 0.97905 0.85323 1.19569 1.09018 1.08594 0.41728 0.36751 0.23750 1.15921 0.83104 0.82432 0.67512 0.99632 0.98469 1.10301 0.15864 0.07840 0.32210 1.15921 0.83104 0.82432 0.67513 0.99637 0.98459 1.10307 0.15871 0.07818 0.32224 1.17432 0.81404 0.73362 0.61587 0.82569 0.91222 0.87262 0.03350 0.12138 0.04530 1.17432 0.81404 0.73362 0.61588 0.82571 0.91220 0.87262 0.03352 0.12129 0.04536 1.17430 0.81427 0.74178 0.65413 0.75900 1.00975 0.85960 0.02288 0.26362 0.09583 1.17428 0.81423 0.72426 0.65357 0.92929 0.85225 0.88059 0.22230 0.06688 0.15347 1.17428 0.81423 0.72426 0.65357 0.92930 0.85216 0.88067 0.22233 0.06679 0.15354 1.17423 0.81422 0.72374 0.65638 0.88003 0.88030 0.92899 0.13445 0.09730 0.24060 1.17423 0.81422 0.72374 0.65638 0.88002 0.88032 0.92896 0.13446 0.09734 0.24055 1.17459 0.81413 0.79425 0.24243 0.87232 0.82096 0.77903 0.06523 0.08235 0.14120 1.17459 0.81413 0.79425 0.24244 0.87228 0.82104 0.77899 0.06527 0.08228 0.14124 1.17471 0.81391 0.81430 0.23416 0.77813 0.73768 0.90040 0.12697 0.13827 0.10831 1.17471 0.81391 0.81430 0.23416 0.77815 0.73766 0.90041 0.12697 0.13834 0.10823 0.50327 0.16421 0.50326 0.16419 0.50932 0.22139 0.50932 0.22139 0.51346 0.23846 0.51175 0.23149 0.51346 0.23846 0.51175 0.23149 0.50936 0.23591 0.50728 0.24061 0.50936 0.23591 0.50727 0.24061 0.47134 0.14465 0.47134 0.14465 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 O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.272848 -0.272840 -0.412901 -0.412905 -0.218062 -0.218068 -0.132858 -0.132857 -0.148561 -0.148572 -0.395167 -0.471118 -0.471130 -0.530227 -0.530229 0.213505 0.213483 0.173159 0.173167 0.332526 0.332547 0.269291 0.269288 0.248080 0.256761 0.248074 0.256766 0.254736 0.252110 0.254726 0.252121 0.384002 0.384001 0.00000 -3.74638064e-04 2.30214463e-04 -8.02869808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 0.0006 -2.0407 2.0407 -79.9997 -123.4499 -110.2714 -6.1551 -0.0058 -0.0062 24.5740 -18.8763 -5.6977 -6.1551 -0.0058 -0.0062 -0.0247 -0.1189 -4.6570 0.0268 -0.0352 31.5677 -0.0631 0.0403 38.9227 -39.9688 -3739.5800 -1356.9608 -1004.4662 7.4500 0.1441 159.0458 -0.1986 0.1689 0.0232 -827.6283 -827.9315 -325.6006 0.0010 0.1378 5.4006 0 -987.2851122 7.268E-9 1.739E-5 18.2701589,-14.0340332,-4.2361257,-4.5761368,-0.0042968,-0.0046466 C01 [X(C11H14N2O6)] -0.0003746 0.0002302 -0.8028698 @ 0.000011957 -0.000026990 0.000005789 -0.000028067 0.000012827 -0.000018419 -0.000020437 0.000006698 -0.000005459 0.000019286 -0.000008549 -0.000004259 -0.000008838 -0.000005811 -0.000010984 0.000008214 0.000004110 -0.000007691 -0.000038845 -0.000030678 0.000038319 0.000026118 0.000026286 0.000026209 -0.000041375 0.000014847 0.000006121 0.000043243 -0.000023802 0.000004986 0.000003988 -0.000004841 0.000011951 0.000012808 -0.000029899 -0.000006300 -0.000010351 0.000031607 -0.000003416 -0.000001541 -0.000013380 0.000007335 -0.000009519 0.000003655 -0.000014945 0.000013098 0.000060748 -0.000038371 0.000019361 -0.000025176 0.000026892 0.000040444 -0.000018604 -0.000000039 -0.000038854 0.000027370 -0.000006009 0.000007778 -0.000004925 0.000005836 -0.000007519 0.000004537 0.000005070 0.000002490 0.000000724 -0.000006798 0.000000514 0.000000810 -0.000012603 -0.000015191 0.000002195 -0.000001964 -0.000002446 -0.000011244 0.000002745 0.000014439 -0.000003302 -0.000001262 0.000002327 0.000010433 0.000002060 0.000005570 -0.000005520 0.000002538 -0.000001668 -0.000003882 -0.000003637 -0.000001298 0.000004775 -0.000000571 -0.000005330 0.000004623 -0.000000927 -0.000002017 -0.000013329 -0.000001223 0.000001659 0.000013688 -0.000000974 256.1274999999998 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000086007 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1274999999998 0 1 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-319.inp" -scrdir="/scratch/" chk=000086007-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 000086007 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000098 0.072594 0.030051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.0762691722 218 512 218 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 256.1274999999998 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005354 0.000000 5.748182 4.941723 0.000000 4.941248 5.748105 9.048105 0.000000 4.619765 4.899859 2.325194 7.525004 0.000000 4.899352 4.619719 7.524968 2.325198 5.893520 0.000000 2.348720 3.279540 3.701142 5.610257 2.844650 4.646083 0.000000 3.279248 2.348728 5.610340 3.701145 4.646261 2.844645 2.440073 0.000000 3.608334 3.329747 2.406830 6.962987 2.494216 5.812406 1.469621 3.490608 0.000000 3.329250 3.608335 6.962998 2.406838 5.812464 2.494212 3.490530 1.469620 4.746880 0.000000 2.884351 2.884399 4.524094 4.524100 3.239611 3.239492 1.466997 1.467001 2.590787 2.590777 0.000000 3.657997 4.395740 3.003247 7.783221 3.589818 6.995586 2.381389 4.496124 1.567857 5.527225 3.797505 0.000000 4.395268 3.658024 7.783363 3.003166 6.995748 3.589857 4.496139 2.381401 5.527348 1.567857 3.797523 6.150349 0.000000 2.520164 5.129626 4.140438 7.218439 3.963140 6.743202 2.361897 4.486961 2.463983 5.177947 3.774229 1.550316 5.962961 0.000000 5.129273 2.520161 7.218732 4.140317 6.743510 3.963172 4.487058 2.361889 5.178205 2.463961 3.774235 5.963133 1.550315 6.171229 0.000000 1.265243 4.375564 4.540743 5.716038 3.707819 5.250559 1.390427 3.176644 2.403535 3.749543 2.497449 2.435288 4.730996 1.534441 5.091704 0.000000 4.375240 1.265244 5.716280 4.540742 5.250908 3.707964 3.176700 1.390426 3.749735 2.403523 2.497474 4.731058 2.435264 5.091643 1.534441 4.053873 0.000000 4.530432 4.300123 1.399599 7.749934 1.248253 6.266695 2.479389 4.468449 1.534145 5.751939 3.245571 2.590788 6.725260 3.370760 6.338601 3.400948 4.827673 0.000000 4.299599 4.530393 7.749921 1.399599 6.266718 1.248253 4.468320 2.479391 5.751910 1.534148 3.245519 6.725109 2.590791 6.338299 3.370740 4.827382 3.401019 6.475070 0.000000 4.333096 2.506867 2.642616 7.054658 3.150371 5.833195 2.124307 3.383990 1.106584 4.763128 2.821416 2.227477 5.305393 3.360714 4.663510 3.216028 3.228178 2.140889 5.796304 0.000000 2.506292 4.333132 7.054552 2.642684 5.833120 3.150325 3.383851 2.124305 4.763022 1.106586 2.821414 5.305148 2.227482 4.663134 3.360706 3.227898 3.215978 5.796206 2.140879 5.000039 0.000000 2.707292 3.924182 5.156718 4.101154 3.445331 2.847007 2.104722 2.093122 3.380269 2.660333 1.101291 4.460908 4.130437 4.107791 4.426514 2.700099 3.367095 3.785176 2.929586 3.815976 2.669450 0.000000 3.924180 2.707297 4.101196 5.156778 2.847279 3.445318 2.093152 2.104768 2.660390 3.380311 1.101294 4.130476 4.460965 4.426576 4.107828 3.367102 2.700199 2.929737 3.785206 2.669459 3.816011 1.794273 0.000000 4.056819 4.159078 3.696339 7.894217 4.523697 7.272839 2.911395 4.560426 2.184821 5.547773 4.201231 1.103094 5.888023 2.191625 5.605709 2.954688 4.532258 3.443656 6.884666 2.364368 5.389297 4.994811 4.569359 0.000000 4.582323 5.211419 2.609473 8.819259 3.702609 7.915832 3.294740 5.502825 2.222326 6.587329 4.681152 1.100145 7.233827 2.235397 6.975651 3.368933 5.694264 2.662238 7.730554 2.823031 6.367699 5.302453 4.860071 1.782884 0.000000 4.158662 4.056892 7.894343 3.696300 7.272980 4.523732 4.560473 2.911422 5.547892 2.184840 4.201288 5.888015 1.103094 5.605544 2.191631 4.532265 2.954607 6.884799 3.443671 5.389520 2.364401 4.569388 4.994886 5.512799 6.980420 0.000000 5.210888 4.582322 8.819392 2.609329 7.915964 3.702641 5.502808 3.294740 6.587434 2.222317 4.681143 7.233805 1.100145 6.975433 2.235392 5.694144 3.368937 7.730684 2.662223 6.367946 2.823029 4.859988 5.302493 6.980423 8.320059 1.782889 0.000000 2.786540 5.672743 5.088485 7.500007 5.063873 7.338288 3.219305 5.008660 3.389118 5.499606 4.553185 2.232281 6.091372 1.101298 6.419949 2.176741 5.542728 4.427129 6.768628 4.128522 4.876049 4.875981 5.310605 2.423761 2.845784 5.544047 7.071539 0.000000 2.956560 5.996082 4.181938 7.774249 3.818177 7.213918 2.966616 5.241403 3.017546 5.905019 4.308203 2.222268 6.850747 1.106174 7.116322 2.158338 5.975758 3.448015 6.909289 4.050975 5.325295 4.441854 4.884321 3.082618 2.471641 6.547292 7.826996 1.781049 0.000000 5.672526 2.786621 7.500445 5.088354 7.338707 5.063905 5.008890 3.219350 5.500008 3.389131 4.553270 6.091722 2.232284 6.420121 1.101297 5.542968 2.176728 6.769063 4.427115 4.876557 4.128564 5.310627 4.876072 5.544400 7.071937 2.423792 2.845756 6.544858 7.442603 0.000000 5.995648 2.956453 7.774518 4.181732 7.214177 3.818133 5.241418 2.966532 5.905232 3.017467 4.308101 6.850894 2.222266 7.116276 1.106176 5.975726 2.158371 6.909553 3.447918 5.325646 4.050915 4.884124 4.441789 6.547450 7.827204 3.082637 2.471647 7.442399 8.015149 1.781048 0.000000 6.436790 5.693694 0.995384 9.619211 2.411571 7.955685 4.439947 6.306715 3.281821 7.653091 5.124437 3.918040 8.561373 4.919804 7.994612 5.281904 6.470529 1.971103 8.304002 3.541552 7.757101 5.639183 4.588746 4.670592 3.439258 8.739220 9.567497 5.902260 4.793872 8.336794 8.475326 0.000000 5.693216 6.436704 9.619197 0.995384 7.955702 2.411578 6.306610 4.439951 7.653065 3.281828 5.124425 8.561215 3.917980 7.994299 4.919700 6.470246 5.281936 8.303998 1.971104 7.757200 3.541598 4.588670 5.639236 8.739085 9.567351 4.670562 3.439145 8.336343 8.475035 5.902136 4.793679 10.117647 0.000000 C11H14N2O6 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 0 256.1274999999998 AuxInfo=1/0/N:12,13,14,15,11,9,10,16,17,18,19,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,18)(17,19)/CRV:8.3,9.3,10.3,11.3,14.1,15.1,17.1,19.1/rA:33O1O1OOO1O1NNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7s8;s9;s10;s12;s13;s1s7s14;s2s8s15;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359303 0.2294865 0.2211382 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= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -986.811246809017 -986.448181384808 0.363065424209 -987.125691365195 -0.677509980387 -987.174360109785 -0.048668744590 -987.270485994226 -0.096125884441 -987.282790793590 -0.012304799364 -987.284867012176 -0.002076218586 -987.285010336936 -0.000143324760 -987.285018407632 -0.000008070697 -987.285098164072 -0.000079756440 -987.285098378990 -0.000000214917 -987.285098637374 -0.000000258385 -987.285098718674 -0.000000081300 -987.285098782699 -0.000000064024 -987.285098784125 -0.000000001426 -987.285098784148 -0.000000000024 -987.285098784160 -0.000000000012 -987.285098784 17 9.829330544389e+02 -5.360212108809e+03 1.865917686414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.76D+02 5.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.16D+02 3.28D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.50D-01 5.19D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.51D-04 1.48D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.71D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.02D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.32D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.641 -14.901 132.389 -0.003 0.000 127.284 250.261 -58.286 259.209 -0.011 0.003 231.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.400S 2017-06-14T01:09:31.000+02:00 -18.82516 -18.82516 -18.78285 -18.78284 -18.74313 -18.74313 -14.04142 -14.04141 -10.04993 -10.04993 -10.00586 -10.00585 -9.97704 -9.97077 -9.97076 -9.92577 -9.92576 -9.91846 -9.91845 -1.03195 -1.03189 -0.96256 -0.95476 -0.95210 -0.95137 -0.89166 -0.86886 -0.76110 -0.72378 -0.69340 -0.69328 -0.64506 -0.59724 -0.59608 -0.57142 -0.56217 -0.53344 -0.48955 -0.48394 -0.46590 -0.46380 -0.45816 -0.43214 -0.43165 -0.41559 -0.41474 -0.41134 -0.41079 -0.40376 -0.39012 -0.38256 -0.38203 -0.36234 -0.35898 -0.35227 -0.35094 -0.34542 -0.34504 -0.34464 -0.33296 -0.32844 -0.30751 -0.30680 -0.29097 -0.29091 -0.24939 -0.24870 -0.23186 -0.21934 -0.21182 -0.21098 -0.06769 -0.06713 -0.03395 -0.03035 0.02306 0.02361 0.06208 0.06752 0.08110 0.08600 0.09073 0.10077 0.11013 0.11878 0.12164 0.13086 0.13670 0.13740 0.13917 0.14067 0.14261 0.16362 0.16528 0.16846 0.17115 0.17722 0.19912 0.20605 0.20914 0.21568 0.21611 0.22051 0.23534 0.24042 0.24072 0.26833 0.27102 0.27260 0.27642 0.28056 0.28898 0.30387 0.31558 0.32125 0.32459 0.34546 0.35206 0.35816 0.36827 0.37188 0.37692 0.38289 0.39112 0.39316 0.39890 0.40437 0.42917 0.43235 0.43907 0.44458 0.46448 0.46827 0.47047 0.47671 0.48740 0.50395 0.51180 0.52001 0.53824 0.54557 0.57030 0.60307 0.61083 0.61614 0.63838 0.65274 0.66484 0.67199 0.67651 0.70447 0.71310 0.72579 0.74337 0.75702 0.77052 0.78303 0.78561 0.81970 0.83912 0.84429 0.84957 0.86151 0.86361 0.87507 0.89206 0.89640 0.90736 0.92711 0.93824 0.94298 0.94912 0.97623 0.99213 0.99666 0.99830 1.06243 1.08113 1.10933 1.11817 1.11947 1.16986 1.18431 1.19377 1.19401 1.20545 1.23354 1.31608 1.34697 1.40932 1.41199 1.48586 1.50321 1.57628 1.57939 1.68126 1.69937 1.70701 1.70972 22.34408 22.35436 22.42333 22.42347 22.51535 22.55873 22.57051 22.61514 22.62203 22.64755 22.65327 31.49017 31.50576 41.43765 41.44055 41.52298 41.52319 41.55349 41.56606 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 O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.272929 -0.272920 -0.412893 -0.412896 -0.218029 -0.218035 -0.132944 -0.132939 -0.148520 -0.148529 -0.395019 -0.471341 -0.471353 -0.530107 -0.530110 0.213732 0.213703 0.173074 0.173080 0.332545 0.332564 0.269260 0.269258 0.248110 0.256775 0.248104 0.256779 0.254700 0.252074 0.254690 0.252085 0.384016 0.384015 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 O O O O O O N N C C C C C C C C C C C -0.272929 -0.272920 -0.028877 -0.028881 -0.218029 -0.218035 -0.132944 -0.132939 0.184025 0.184034 0.143499 0.033544 0.033531 -0.023333 -0.023335 0.213732 0.213703 0.173074 0.173080 0.00000 -2.57483928e-04 -1.66338612e-04 -8.02907377e-01 1.64640937e+02 -1.49009193e+01 1.32388806e+02 -2.70986550e-03 1.03336726e-05 1.27283671e+02 -3.2545 -2.7198 -0.0005 -0.0002 0.0004 8.5887 22.0015 37.6467 38.3270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8788 37.6347 38.2683 41.5550 46.7031 69.7419 75.6754 109.3764 116.9666 140.7210 161.4202 189.6091 239.9922 277.9222 312.5059 325.9934 332.7885 377.9303 428.2013 479.3865 488.5959 521.7396 525.5199 569.3691 573.5419 580.4417 593.5375 641.0579 650.2357 657.5617 676.1392 690.1100 742.0635 763.7596 767.4433 822.1778 826.8479 870.8065 878.4893 924.6202 949.4087 955.7265 1014.4182 1031.9400 1033.0193 1041.3948 1044.7172 1060.7613 1062.3884 1079.1040 1144.3133 1149.3847 1179.9874 1191.4920 1193.8630 1222.3073 1228.7141 1257.0067 1264.3222 1266.1109 1278.0312 1278.4386 1292.9196 1312.5472 1336.9969 1342.1680 1350.1400 1353.9653 1390.7524 1411.5682 1442.6493 1455.1783 1456.7858 1483.0812 1483.6559 1632.4843 1633.4762 1660.9983 1662.0444 3011.0227 3011.1240 3016.0126 3016.0381 3039.3412 3039.4940 3054.3987 3095.4842 3095.5543 3114.9563 3115.1259 3119.2269 3517.9480 3518.0096 6.9056 13.2734 11.2589 6.5447 5.1304 6.6241 4.5020 7.6818 5.2709 2.7811 2.7115 7.9608 3.0650 3.5166 2.5713 4.2111 7.0728 7.5191 5.7019 3.4884 4.6111 2.7703 2.6803 3.8959 2.4365 3.4121 1.8146 1.9519 2.7498 4.8357 3.6453 4.0378 4.3639 2.2195 2.4894 4.2921 4.9849 1.9239 2.1332 2.8508 2.6707 2.4459 3.1718 2.4044 2.3686 3.3093 2.6654 2.0768 2.2339 2.9918 1.2665 1.2119 1.7373 1.5627 1.5366 2.0375 1.5485 2.1068 1.4421 1.6147 1.6139 1.6018 1.5597 1.7368 1.9148 1.6614 1.5211 1.7177 1.9310 1.6189 1.2160 1.0958 1.1372 1.0869 1.0876 9.5411 10.8096 9.1362 9.2215 1.0838 1.0837 1.0653 1.0654 1.0652 1.0653 1.0592 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