Gaussian 09 GINC-KIMIK2026 CBGUSER 000212657 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17267.inp" -scrdir="/scratch/" chk=000212657.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212657 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 9 10 14 34 6 10 23 9 10 13 7 9 19 8 20 21 11 12 22 24 25 26 27 28 29 14 15 16 17 30 18 31 18 32 33 1.2009 1.2044 1.3722 0.991 1.4933 1.4219 1.017 1.4287 1.4485 1.4362 1.5305 1.5522 1.1243 1.5445 1.1081 1.1139 1.5323 1.532 1.1225 1.0964 1.0962 1.096 1.0959 1.0972 1.0947 1.4179 1.4005 1.4012 1.3987 1.0916 1.3973 1.0858 1.3981 1.0886 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 10 9 9 10 4 4 4 7 7 9 6 6 6 8 8 20 7 7 7 11 11 12 1 1 5 2 2 4 8 8 8 24 24 25 8 8 8 27 27 28 5 5 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 10 23 23 10 13 13 7 9 19 9 19 19 8 20 21 20 21 21 11 12 22 12 22 22 5 6 6 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 111.6392 111.3183 118.2829 119.5597 112.146 124.7682 122.7095 114.5754 103.3704 108.1668 110.6123 110.7341 109.0375 114.4109 110.4221 108.6688 109.5917 108.2866 105.0096 111.3733 112.2568 106.4469 110.8662 107.8683 107.7651 125.9321 128.0474 106.0017 126.6788 126.9635 106.2151 112.0555 111.6008 111.2288 107.3 107.0506 107.34 112.0978 110.8706 111.8017 106.5234 108.2739 106.9945 120.5507 120.3634 119.0859 116.5108 122.5181 120.971 119.9374 119.6797 120.3828 118.8774 120.6411 120.4812 120.4288 119.5599 120.0113 120.6975 119.4498 119.8527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 10 10 10 23 23 23 6 6 23 23 10 10 13 13 9 9 13 13 9 9 10 10 4 4 4 9 9 9 19 19 19 4 4 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 5 5 15 15 5 5 14 14 3 3 13 13 13 13 30 30 14 14 31 31 15 15 32 32 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 16 7 9 19 7 9 19 2 5 2 5 1 6 1 6 2 4 2 4 14 15 14 15 8 20 21 8 20 21 8 20 21 1 5 1 5 1 5 11 12 22 11 12 22 11 12 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 16 3 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -178.9156 1.2086 -111.1991 9.238 124.7601 33.0275 153.4645 -91.0134 174.0603 -10.0561 30.3468 -153.7695 -179.6152 -1.0907 7.2873 -174.1882 -177.3085 6.8233 -4.0465 -179.9147 78.4348 -101.6276 -93.9631 85.9745 -88.6035 35.5848 150.2616 155.0578 -80.7539 33.923 34.0598 158.248 -87.0751 173.7483 -4.7346 -63.151 118.3662 58.8487 -119.6342 -62.181 62.8099 -179.5087 173.1893 -61.8198 55.8617 59.1644 -175.8447 -58.1632 64.9617 -55.4033 -175.2509 -60.8031 178.8319 58.9843 -178.5759 61.0591 -58.7885 -68.3784 172.7197 53.4177 56.8909 -62.011 178.687 174.7266 55.8247 -63.4773 0.6033 -179.5189 -179.3351 0.5428 179.7349 -0.4151 -0.3266 179.5234 179.4734 -0.3554 -0.397 179.7742 -0.0243 179.9361 -179.8733 0.0871 0.0375 -179.8856 179.8665 -0.0565 0.1734 -179.9038 -179.7868 0.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 196 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8792 LenP2D= 28716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00290 0.00302 0.00354 0.00461 0.00542 0.00601 0.01096 0.01202 0.01329 0.01751 0.01990 0.02084 0.02094 0.02099 0.02110 0.02114 0.02119 0.02254 0.02917 0.03584 0.03752 0.04416 0.04638 0.04778 0.04946 0.05146 0.05289 0.05427 0.05502 0.05572 0.05692 0.07028 0.08780 0.12564 0.13947 0.15591 0.15948 0.15994 0.15998 0.16000 0.16000 0.16001 0.16012 0.16023 0.16040 0.16150 0.16205 0.17724 0.19723 0.20519 0.21985 0.22475 0.24106 0.24307 0.24780 0.25010 0.25072 0.25132 0.25634 0.26113 0.27132 0.29177 0.29277 0.29564 0.30635 0.31297 0.31729 0.32194 0.32850 0.33466 0.34011 0.34131 0.34154 0.34162 0.34377 0.34622 0.34710 0.34863 0.35064 0.35771 0.36269 0.38171 0.39118 0.40206 0.40929 0.41720 0.44531 0.45338 0.45721 0.46218 0.48259 0.49574 0.50956 0.82935 1.03196 RFO step: Lambda=-5.28983629D-08. 1 2 0.00102272 0.00000053 0.00000063 0.00000050 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 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 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 2.36464 2.36653 2.64563 1.86818 2.78151 2.61813 1.92176 2.66393 2.73793 2.70484 2.93185 2.92284 2.09510 2.93880 2.09238 2.09301 2.92583 2.92694 2.09826 2.09166 2.08869 2.08922 2.09451 2.08869 2.09066 2.68404 2.66503 2.67243 2.66766 2.06771 2.66752 2.07421 2.67117 2.06776 2.06972 1.93711 1.99203 2.17694 2.11365 1.95070 2.17979 2.15176 2.01946 1.77585 1.93371 1.94338 1.91092 1.87212 2.01946 1.88474 1.86140 1.92322 1.89791 1.87091 1.95569 1.97709 1.84291 1.93410 1.87367 1.87309 2.21800 2.20067 1.86447 2.24280 2.19893 1.84145 1.94921 1.94253 1.93267 1.88043 1.87010 1.88588 1.94192 1.93137 1.94886 1.86075 1.89749 1.88019 2.08449 2.10895 2.08970 2.04247 2.14801 2.09233 2.10264 2.07248 2.10806 2.09266 2.09232 2.09809 2.08791 2.09419 2.10105 2.10043 2.08504 2.09768 -3.02315 0.14793 -2.09340 0.01582 2.00167 1.01201 3.12123 -1.17611 -3.14015 -0.00421 0.03617 -3.11107 -3.11146 0.02082 0.07530 -3.07561 3.12507 -0.01106 -0.06084 3.08621 1.05142 -2.09975 -2.03999 1.09202 -1.46463 0.69944 2.70537 2.80239 -1.31672 0.68920 0.73512 2.89920 -1.37806 3.11108 -0.02131 -1.01057 2.14022 1.07984 -2.05255 -1.17548 1.02846 3.07334 2.96382 -1.11542 0.92946 0.91794 3.12188 -1.11642 1.15079 -0.95165 -3.04977 -1.07631 3.10444 1.00632 -3.11666 1.06409 -1.03403 -1.23925 2.97861 0.88435 0.97610 -1.08922 3.09971 3.01681 0.95149 -1.14277 0.05870 -3.11138 -3.07342 0.03968 3.13068 -0.01420 -0.02051 3.11779 3.08302 -0.04226 -0.02828 3.12962 -0.01005 3.13978 3.13490 0.00154 -0.00240 -3.13594 3.12283 -0.01072 0.02160 -3.12809 -3.12826 0.00523 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00002 0.00000 0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00006 0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00069 0.00080 -0.00016 -0.00016 -0.00018 0.00043 0.00044 0.00042 0.00025 0.00029 -0.00032 -0.00028 0.00029 0.00022 0.00006 -0.00002 -0.00028 -0.00031 -0.00004 -0.00008 -0.00091 -0.00099 -0.00118 -0.00126 0.00008 0.00009 0.00010 0.00006 0.00007 0.00008 0.00008 0.00010 0.00010 -0.00011 -0.00004 -0.00008 -0.00001 -0.00010 -0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00009 -0.00006 0.00003 -0.00005 -0.00002 -0.00004 -0.00005 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00038 -0.00036 -0.00040 -0.00047 -0.00044 -0.00048 -0.00039 -0.00037 -0.00041 0.00016 0.00005 0.00024 0.00013 0.00001 0.00001 -0.00007 -0.00007 -0.00020 -0.00012 -0.00008 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00010 -0.00005 0.00008 0.00002 0.00003 -0.00003 0.00002 -0.00008 0.00004 -0.00002 -0.00003 0.00001 0.00004 -0.00010 0.00012 0.00003 -0.00005 0.00010 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00006 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00015 0.00006 0.00009 0.00011 -0.00009 -0.00006 -0.00006 0.00010 -0.00001 0.00011 0.00003 -0.00005 0.00000 -0.00011 -0.00001 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-0.00009 0.00016 0.00004 -0.00010 0.00002 -0.00008 0.00004 -0.00001 -0.00011 0.00003 -0.00003 -0.00004 0.00001 0.00005 -0.00008 0.00018 0.00001 -0.00005 0.00013 -0.00004 -0.00004 0.00002 0.00001 0.00005 0.00005 -0.00003 0.00001 0.00002 0.00003 0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00017 0.00006 0.00007 0.00013 -0.00006 -0.00005 -0.00008 0.00007 -0.00002 0.00007 0.00001 -0.00005 -0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00002 0.00014 -0.00007 -0.00006 -0.00008 0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00006 0.00007 -0.00002 0.00004 -0.00009 0.00006 -0.00011 0.00009 0.00002 -0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00242 0.00228 -0.00041 -0.00061 -0.00052 0.00089 0.00069 0.00078 -0.00004 0.00035 -0.00129 -0.00089 -0.00044 -0.00047 0.00033 0.00030 0.00048 0.00010 -0.00027 -0.00065 -0.00069 -0.00060 0.00016 0.00025 0.00101 0.00097 0.00088 0.00112 0.00107 0.00099 0.00109 0.00105 0.00096 0.00059 0.00062 0.00052 0.00055 0.00055 0.00057 -0.00014 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00007 -0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00003 -0.00007 -0.00010 -0.00002 -0.00005 -0.00008 -0.00073 -0.00079 -0.00090 -0.00064 -0.00069 -0.00080 -0.00070 -0.00075 -0.00086 -0.00019 -0.00006 -0.00028 -0.00015 0.00005 0.00001 0.00014 0.00010 0.00021 0.00016 0.00007 0.00003 -0.00006 -0.00003 -0.00002 0.00002 0.00001 -0.00005 0.00006 0.00000 -0.00002 0.00004 -0.00005 0.00001 2.36463 2.36642 2.64566 1.86815 2.78147 2.61814 1.92181 2.66385 2.73811 2.70486 2.93179 2.92297 2.09506 2.93876 2.09240 2.09302 2.92588 2.92698 2.09823 2.09168 2.08871 2.08925 2.09457 2.08869 2.09067 2.68405 2.66500 2.67242 2.66770 2.06772 2.66754 2.07423 2.67118 2.06776 2.06973 1.93713 1.99208 2.17691 2.11366 1.95074 2.17975 2.15173 2.01947 1.77586 1.93373 1.94322 1.91098 1.87219 2.01960 1.88468 1.86135 1.92315 1.89797 1.87089 1.95576 1.97710 1.84287 1.93409 1.87362 1.87311 2.21801 2.20068 1.86446 2.24294 2.19885 1.84138 1.94913 1.94258 1.93269 1.88048 1.87008 1.88587 1.94186 1.93144 1.94884 1.86079 1.89740 1.88025 2.08438 2.10904 2.08972 2.04243 2.14806 2.09232 2.10264 2.07244 2.10809 2.09266 2.09232 2.09809 2.08788 2.09422 2.10105 2.10045 2.08504 2.09767 -3.02073 0.15021 -2.09381 0.01522 2.00115 1.01289 3.12192 -1.17533 -3.14020 -0.00386 0.03489 -3.11196 -3.11190 0.02035 0.07563 -3.07531 3.12555 -0.01097 -0.06112 3.08556 1.05073 -2.10035 -2.03983 1.09227 -1.46362 0.70041 2.70625 2.80351 -1.31565 0.69019 0.73622 2.90024 -1.37710 3.11167 -0.02069 -1.01005 2.14077 1.08039 -2.05197 -1.17562 1.02837 3.07325 2.96372 -1.11548 0.92941 0.91787 3.12186 -1.11644 1.15082 -0.95165 -3.04981 -1.07634 3.10437 1.00622 -3.11668 1.06404 -1.03412 -1.23999 2.97782 0.88345 0.97546 -1.08991 3.09890 3.01611 0.95074 -1.14363 0.05852 -3.11144 -3.07370 0.03953 3.13074 -0.01418 -0.02037 3.11789 3.08323 -0.04210 -0.02821 3.12965 -0.01011 3.13976 3.13488 0.00156 -0.00239 -3.13600 3.12289 -0.01072 0.02158 -3.12805 -3.12831 0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.004184 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.389048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 9 10 14 34 6 10 23 9 10 13 7 9 19 8 20 21 11 12 22 24 25 26 27 28 29 14 15 16 17 30 18 31 18 32 33 1.2513 1.2523 1.4 0.9886 1.4719 1.3855 1.017 1.4097 1.4489 1.4313 1.5515 1.5467 1.1087 1.5551 1.1072 1.1076 1.5483 1.5489 1.1104 1.1069 1.1053 1.1056 1.1084 1.1053 1.1063 1.4203 1.4103 1.4142 1.4117 1.0942 1.4116 1.0976 1.4135 1.0942 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 10 9 9 10 4 4 4 7 7 9 6 6 6 8 8 20 7 7 7 11 11 12 1 1 5 2 2 4 8 8 8 24 24 25 8 8 8 27 27 28 5 5 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 10 23 23 10 13 13 7 9 19 9 19 19 8 20 21 20 21 21 11 12 22 12 22 22 5 6 6 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 110.988 114.1348 124.7292 121.1031 111.7669 124.8928 123.2871 115.7067 101.7489 110.7936 111.3477 109.4877 107.2646 115.7068 107.9876 106.6505 110.1924 108.742 107.1952 112.0528 113.2789 105.5911 110.816 107.3534 107.32 127.0822 126.089 106.8265 128.5029 125.9892 105.507 111.6817 111.299 110.7339 107.7406 107.1486 108.0527 111.264 110.6593 111.6613 106.6131 108.718 107.7267 119.4328 120.8339 119.7311 117.0251 123.0719 119.8816 120.4725 118.7441 120.7832 119.9007 119.8811 120.2116 119.6284 119.9885 120.3814 120.3459 119.4641 120.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 10 10 10 23 23 23 6 6 23 23 10 10 13 13 9 9 13 13 9 9 10 10 4 4 4 9 9 9 19 19 19 4 4 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 5 5 15 15 5 5 14 14 3 3 13 13 13 13 30 30 14 14 31 31 15 15 32 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 16 7 9 19 7 9 19 2 5 2 5 1 6 1 6 2 4 2 4 14 15 14 15 8 20 21 8 20 21 8 20 21 1 5 1 5 1 5 11 12 22 11 12 22 11 12 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 16 3 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -173.2138 8.4757 -119.9428 0.9066 114.6871 57.9837 178.8331 -67.3864 -179.9176 -0.2414 2.0726 -178.2512 -178.2733 1.1926 4.3145 -176.2195 179.0531 -0.6338 -3.4862 176.827 60.2417 -120.307 -116.883 62.5683 -83.9171 40.0752 155.0062 160.5649 -75.4428 39.4882 42.1195 166.1118 -78.9573 178.2519 -1.2209 -57.9014 122.6258 61.8705 -117.6023 -67.3501 58.9266 176.0895 169.8143 -63.909 53.2539 52.5941 178.8708 -63.9663 65.9354 -54.5254 -174.7389 -61.668 177.8713 57.6577 -178.5715 60.9678 -59.2457 -71.0039 170.6619 50.6698 55.9265 -62.4077 177.6002 172.8505 54.5163 -65.4758 3.3635 -178.2692 -176.0939 2.2733 179.375 -0.8133 -1.1754 178.6364 176.6438 -2.4216 -1.6204 179.3142 -0.5758 179.8963 179.6163 0.0884 -0.1373 -179.6763 178.925 -0.6141 1.2378 -179.2266 -179.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.652638 0.000000 3.571572 3.915520 0.000000 3.562852 2.349143 4.381965 0.000000 2.344582 2.376279 2.760462 2.295678 0.000000 2.479718 3.570263 4.288268 1.493340 2.381807 0.000000 3.120541 4.529634 4.467513 2.544301 3.461458 1.530474 0.000000 4.410430 5.599438 5.986285 3.393019 4.844427 2.584897 1.544509 0.000000 1.200910 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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 1.13244 0.85921 0.97554 0.82596 1.30718 1.06493 1.04255 0.40408 0.23495 0.30569 1.13243 0.85924 0.97373 0.82368 1.24222 1.10001 1.07594 0.36279 0.27847 0.33716 1.13225 0.85948 0.94589 0.89144 1.18124 1.24828 1.04375 0.40915 0.45815 0.24767 1.15923 0.83107 0.82492 0.75831 0.94672 0.99580 1.14692 0.13568 0.17629 0.41768 1.15919 0.83095 0.81640 0.77131 0.95871 1.02666 1.10341 0.13775 0.20504 0.37239 1.17434 0.81401 0.73048 0.62587 0.90906 0.82860 0.86431 0.08869 0.04857 0.09457 1.17428 0.81417 0.72375 0.64024 0.87106 0.92803 0.86925 0.04834 0.25033 0.12269 1.17434 0.81418 0.72528 0.54461 0.85633 0.86207 0.89140 0.04887 0.01223 0.10278 1.17452 0.81392 0.79182 0.24084 0.88684 0.83694 0.77373 0.10999 0.09886 0.13325 1.17446 0.81435 0.79409 0.12508 0.86317 0.83931 0.80663 0.13008 0.12641 0.14593 1.17422 0.81432 0.72618 0.68604 0.91843 0.88307 0.92110 0.21767 0.14620 0.22701 1.17422 0.81432 0.72564 0.69066 0.92423 0.90074 0.89952 0.24466 0.18000 0.18146 1.17427 0.81407 0.75565 0.31376 0.80390 0.88404 0.91921 -0.12804 0.14357 -0.06183 1.17442 0.81385 0.77941 0.29407 0.90091 0.80368 0.84421 -0.00869 0.15349 0.03659 1.17440 0.81400 0.75896 0.52605 0.92644 0.78253 0.90845 0.05466 0.20378 0.17216 1.17428 0.81411 0.74512 0.53117 0.89952 0.84053 0.91732 0.05191 0.24423 0.17986 1.17435 0.81417 0.75209 0.51570 0.91674 0.81348 0.90392 0.03409 0.22282 0.09587 1.17440 0.81412 0.75811 0.51699 0.94128 0.78401 0.88919 0.13253 0.17774 0.00889 0.50483 0.24663 0.51142 0.25908 0.50819 0.24781 0.51201 0.28227 0.49388 0.18266 0.51621 0.27550 0.51418 0.25450 0.51424 0.26531 0.51655 0.26210 0.51346 0.25810 0.51642 0.26838 0.51413 0.23373 0.51735 0.25520 0.51790 0.24868 0.51780 0.25112 0.48121 0.15614 1.0152 0.6260 2.4478 2.7229 -79.6812 -116.4499 -101.0831 4.7735 -6.6212 12.9808 19.3902 -17.3785 -2.0117 4.7735 -6.6212 12.9808 -68.1573 18.6012 44.3916 -2.0701 1.7249 25.9035 -39.1349 -0.3003 8.1254 -21.9858 -5218.1878 -791.4713 -696.6756 -55.7367 -80.6532 -119.6605 94.3738 -85.8863 120.5082 -1097.2734 -1006.1182 -255.9875 73.7275 -23.9844 -51.7658 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 0 232.15069999999992 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728396 0.000000 3.077509 4.417475 0.000000 3.561835 2.376568 4.443063 0.000000 2.383321 2.408295 2.760805 2.256546 0.000000 2.497625 3.612967 4.182385 1.471912 2.375254 0.000000 3.109972 4.694512 4.418063 2.560211 3.515589 1.551466 0.000000 4.468723 5.695873 5.958771 3.396149 4.890453 2.630335 1.555145 0.000000 1.251314 3.567084 3.031124 2.342209 1.409691 1.546699 2.558592 3.952814 0.000000 3.576330 1.252315 3.788663 1.385456 1.448851 2.398680 3.559308 4.661463 2.366685 0.000000 4.687456 6.610270 6.826433 4.235684 5.564300 3.218900 2.573660 1.548282 4.426673 5.503839 0.000000 5.472559 5.394022 6.690177 3.262351 5.267870 3.161063 2.592556 1.548869 4.667390 4.603117 2.549623 0.000000 2.989256 2.976720 2.405083 3.631647 1.431341 3.768407 4.791358 6.242141 2.518818 2.534611 6.899898 6.671460 0.000000 3.289636 4.021170 1.400009 4.568723 2.462540 4.510885 5.166655 6.706613 3.172637 3.592283 7.456778 7.307429 1.420333 0.000000 4.038756 3.262010 3.700993 4.424889 2.471207 4.751847 5.974621 7.337980 3.602986 3.206342 7.883787 7.630714 1.410274 2.448055 0.000000 4.459065 5.039716 2.474018 5.912369 3.756639 5.897170 6.565910 8.111152 4.506266 4.826324 8.826414 8.718073 2.453307 1.414192 2.824713 0.000000 5.047764 4.446084 4.228181 5.798443 3.762947 6.085358 7.220546 8.641483 4.824331 4.540581 9.194172 8.988280 2.449670 2.830712 1.411667 2.450874 0.000000 5.211552 5.212013 3.747684 6.424583 4.256909 6.561692 7.467174 8.975050 5.182642 5.206557 9.606012 9.466419 2.825715 2.445976 2.442092 1.411592 1.413522 0.000000 2.821474 4.266528 5.090487 2.134088 3.079154 1.108677 2.187205 2.760775 2.153901 3.111598 2.800412 3.280530 4.417647 5.288123 5.206579 6.618856 6.557916 7.159827 0.000000 3.563969 4.444541 4.001064 2.672223 3.529295 2.166567 1.107242 2.198451 2.907878 3.456095 3.523957 2.881569 4.692373 4.895676 5.955621 6.278339 7.134692 7.267476 3.075838 0.000000 2.670781 5.417617 4.237727 3.423800 3.799738 2.149069 1.107573 2.179920 2.599179 4.222099 2.746359 3.531935 4.903712 5.083782 6.142601 6.419236 7.291260 7.402076 2.608679 1.782635 0.000000 5.072363 6.465102 6.253453 4.281917 5.629975 3.530521 2.139990 1.110352 4.684231 5.462854 2.157678 2.157745 6.905481 7.180324 8.098544 8.560670 9.345010 9.543449 3.791790 2.427455 2.478081 0.000000 4.528318 2.692853 5.322526 1.016953 3.227856 2.215004 2.972431 3.380532 3.334864 2.099844 4.289346 2.783611 4.550193 5.487495 5.248130 6.812373 6.615467 7.292100 2.661563 3.021606 3.989792 4.256319 0.000000 4.500226 6.235375 6.894763 3.911400 5.245728 2.967131 2.895453 2.211017 4.170774 5.151970 1.106861 2.833507 6.588106 7.323883 7.416952 8.671697 8.755107 9.306737 2.216674 3.929508 3.164856 3.097953 3.980760 0.000000 4.396115 7.118586 6.675036 4.796452 5.725704 3.542765 2.799039 2.205004 4.435631 5.933731 1.105286 3.519538 6.950421 7.365505 7.986227 8.681496 9.220552 9.521389 3.157580 3.772660 2.511758 2.515365 5.041321 1.786716 0.000000 5.790792 7.472487 7.872904 5.103466 6.608014 4.239487 3.533155 2.198059 5.514653 6.430363 1.105569 2.786408 7.966920 8.534760 8.931649 9.912680 10.259954 10.694316 3.791858 4.363019 3.749415 2.495678 4.987085 1.780182 1.789217 0.000000 5.390415 4.951220 6.830355 2.853218 4.990602 2.955385 2.954407 2.207411 4.493852 4.212933 2.782369 1.108369 6.414454 7.243282 7.209703 8.635579 8.604926 9.234766 2.845052 3.400002 3.922715 3.093224 2.262951 2.612936 3.817137 3.089514 0.000000 6.461114 6.419716 7.738880 4.337948 6.368201 4.213439 3.542035 2.197417 5.724444 5.682025 2.823620 1.105288 7.774931 8.398813 8.722099 9.810503 10.086117 10.570878 4.199863 3.832812 4.357577 2.463861 3.775695 3.222696 3.826433 2.607936 1.775009 0.000000 5.700033 4.981497 6.388335 3.159592 5.154285 3.394773 2.801863 2.210876 4.784105 4.347972 3.523123 1.106330 6.489691 7.046819 7.479695 8.434196 8.794095 9.213758 3.817676 2.652450 3.827821 2.551478 2.587542 3.840626 4.384526 3.820731 1.799851 1.786131 0.000000 4.371089 3.018992 4.563659 4.213319 2.683729 4.687809 6.074102 7.296644 3.783095 3.068064 7.750878 7.439827 2.161081 3.432413 1.094187 3.918782 2.184285 3.440166 4.975971 6.164901 6.361066 8.160585 4.933508 7.158539 7.957513 8.752161 6.874912 8.498996 7.353339 0.000000 5.059891 5.950143 2.734352 6.724543 4.639481 6.619873 7.091967 8.644893 5.240998 5.712698 9.399380 9.337932 3.447895 2.179768 3.922319 1.097625 3.445792 2.180980 7.390316 6.726179 6.846414 8.976362 7.616935 9.347136 9.176382 10.476918 9.361636 10.409910 9.017099 5.016368 0.000000 5.956154 5.038485 5.321887 6.542411 4.644364 6.911179 8.139599 9.509438 5.716797 5.277208 10.000891 9.778552 3.439253 3.924875 2.175827 3.443475 1.094209 2.181703 7.288183 8.098167 8.247885 10.267911 7.299052 9.479077 10.061664 11.049801 9.307557 10.863846 9.605131 2.518589 4.351294 0.000000 6.202560 6.212867 4.638579 7.514613 5.352061 7.649782 8.528656 10.046678 6.251570 6.280299 10.669400 10.554071 3.920932 3.435251 3.436894 2.170965 2.180500 1.095248 8.236634 8.308326 8.423310 10.590176 8.371425 10.374027 10.549826 11.761897 10.329091 11.658329 10.284910 4.350832 2.502665 2.517669 0.000000 3.749237 5.345127 0.988597 5.395455 3.738655 5.060039 5.122140 6.636281 3.911043 4.767980 7.498730 7.453869 3.244925 1.982120 4.425030 2.544066 4.706992 3.943792 5.955066 4.657532 4.810279 6.807900 6.255258 7.650061 7.250834 8.529000 7.678842 8.468902 7.132150 5.371902 2.383319 5.787997 4.664750 0.000000 0.9746396 0.2246302 0.2040061 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8767 LenP2D= 28590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.68D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.659442166761 -838.455742428766 0.203699737996 -838.962487243359 -0.506744814593 -839.046181317688 -0.083694074329 -839.102039013543 -0.055857695855 -839.111508585464 -0.009469571920 -839.112037225206 -0.000528639742 -839.112077840651 -0.000040615446 -839.112082841766 -0.000005001115 -839.112140115220 -0.000057273453 -839.112140041345 0.000000073875 -839.112140467993 -0.000000426648 -839.112140545087 -0.000000077094 -839.112140572550 -0.000000027463 -839.112140574019 -0.000000001469 -839.112140574125 -0.000000000106 -839.112140574178 -0.000000000052 -839.112140574171 0.000000000007 -839.112140574 18 8.356916842935e+02 -4.612907656897e+03 1.610860222015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99391079e-01 2.46278900e-01 9.63037978e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008315437 -0.061654835 0.041426003 -0.037392983 0.051416682 -0.026881507 0.013025033 0.010445713 0.017091236 -0.013337183 -0.011108590 0.017350702 0.006356218 0.003301913 0.003718052 -0.002490897 -0.002168273 -0.015547115 0.003549365 -0.001757048 0.015580287 0.002479207 0.002513692 0.009571559 0.004005209 0.064338184 -0.047921427 0.044941082 -0.049647084 0.020530464 0.003228956 -0.002637111 0.002598165 0.004590967 0.002102821 -0.000483614 0.005134486 -0.000429183 -0.002321677 0.002921207 -0.003872442 -0.007640605 0.004545300 -0.000804805 -0.003693721 -0.000199615 -0.000530366 -0.001125034 -0.006837825 -0.005277040 -0.009408602 -0.011189945 -0.001230846 0.002198909 -0.007531836 0.004210135 0.008890098 -0.002169423 0.000562952 -0.002799698 0.000705389 -0.000035127 -0.004328924 -0.002946137 -0.001919199 -0.006220757 -0.000984483 0.004127870 -0.005418277 -0.001243356 -0.001670548 -0.005870472 -0.002111651 -0.003917560 0.004454832 0.006285836 0.001024129 -0.000719004 -0.002433110 -0.002948671 -0.006591192 0.005442863 0.000310490 -0.000198964 -0.003388496 0.007378662 0.002160356 0.002157112 -0.000257611 -0.001045255 -0.002625671 0.002779155 0.006821385 -0.002569202 -0.001730290 -0.002681657 -0.003236384 -0.000426418 0.000450586 0.001635403 -0.000489351 -0.001945132 0.064338184 0.015567910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.126418615696 -839.126431847726 -0.000013232030 -839.126431185945 0.000000661780 -839.126431947985 -0.000000762040 -839.126431964654 -0.000000016669 -839.126431966638 -0.000000001983 -839.126431967299 -0.000000000661 -839.126431967345 -0.000000000046 -839.126431967339 0.000000000006 -839.126431967 9 8.350926440762e+02 -4.598542039033e+03 1.604078638662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800857 -18.752195 -18.744479 -14.055309 -14.034251 -10.036071 -10.014738 -9.979046 -9.963284 -9.953531 -9.916864 -9.916647 -9.916480 -9.914903 -9.907892 -9.907281 -9.896734 -9.890530 -0.986888 -0.978309 -0.956719 -0.896176 -0.846131 -0.778051 -0.744335 -0.697521 -0.684523 -0.680758 -0.625304 -0.612264 -0.598527 -0.580381 -0.562664 -0.528609 -0.511375 -0.498987 -0.474412 -0.464724 -0.446870 -0.437616 -0.418729 -0.414546 -0.395950 -0.392665 -0.389892 -0.384958 -0.370942 -0.365466 -0.357491 -0.356004 -0.348685 -0.347508 -0.342723 -0.327015 -0.322480 -0.309939 -0.298121 -0.295949 -0.294379 -0.291435 -0.252753 -0.234702 -0.227604 -0.221593 -0.213777 -0.201801 -0.055552 -0.043753 -0.032918 0.009534 0.025739 0.046107 0.077162 0.081426 0.085709 0.086731 0.098773 0.108399 0.121362 0.125549 0.130613 0.135761 0.139869 0.144612 0.149863 0.153613 0.158242 0.166160 0.171123 0.172754 0.177735 0.184616 0.192283 0.200823 0.212426 0.220076 0.224455 0.230854 0.237714 0.244474 0.255472 0.261570 0.269135 0.276055 0.285745 0.293096 0.300838 0.312936 0.321476 0.323967 0.328699 0.330403 0.341452 0.347306 0.355184 0.358125 0.362503 0.367850 0.372366 0.386139 0.389523 0.396587 0.401978 0.403901 0.420305 0.429043 0.432153 0.439058 0.444775 0.457589 0.463228 0.468474 0.477735 0.492517 0.501589 0.518338 0.534356 0.537051 0.551706 0.578267 0.589247 0.594210 0.614085 0.618091 0.632384 0.653627 0.671210 0.683880 0.690600 0.720469 0.723391 0.759556 0.776333 0.789327 0.804302 0.831004 0.846942 0.861901 0.870286 0.885755 0.903368 0.918986 0.930193 0.934807 0.940344 0.946692 0.961163 0.976683 0.989815 1.003584 1.032910 1.046393 1.048982 1.081985 1.103721 1.117435 1.122745 1.128997 1.151403 1.163553 1.174415 1.193069 1.228564 1.233146 1.282764 1.288284 1.357997 1.398091 1.447991 1.481301 1.532584 1.687496 1.733536 1.736895 22.280283 22.395348 22.426085 22.515235 22.534448 22.573399 22.607898 22.618825 22.641651 22.648185 22.656163 22.670215 22.765706 31.479505 31.537979 41.518196 41.548492 41.564312 29.116686 29.116872 29.117451 22.043589 22.044827 15.958797 15.955974 15.955882 15.957348 15.955446 15.954781 15.960169 15.956137 15.954667 15.955928 15.957115 15.957155 15.957125 2.285461 2.504748 2.635908 2.319220 1.983866 1.605944 1.402242 1.695380 1.621445 1.745827 1.349105 1.572725 1.671071 1.585482 1.683638 1.598724 1.360101 1.541919 1.456847 1.548129 1.289396 1.360636 1.226621 1.332634 1.262064 1.262938 1.167059 1.484655 2.170863 1.448160 1.965097 1.611068 1.428168 1.437954 1.353089 1.196883 1.417958 1.934188 1.267928 1.500531 1.363651 1.274888 1.746283 2.347743 1.867574 1.703130 2.311841 1.769589 1.878837 1.814857 1.643534 2.292540 1.522395 1.389650 1.374686 1.137636 1.535735 1.563640 1.655440 1.363602 1.292350 1.228244 1.174723 1.122572 1.228784 1.058654 1.379510 1.785351 1.576879 1.961295 1.569825 1.548253 1.505510 1.833832 1.298327 1.441862 1.846969 1.408757 1.327781 1.273192 1.614439 1.737472 1.386095 1.499813 1.457848 1.540323 1.424614 1.674608 1.612886 1.662008 1.284888 1.622773 1.620405 1.917516 1.783738 1.637132 1.849451 2.054441 1.884736 1.654729 2.062362 1.918589 2.434213 1.708914 2.264430 1.846344 2.143830 2.105543 2.185620 1.884788 1.898751 2.142126 1.976503 2.215982 2.148827 2.128226 2.223081 2.699657 1.904902 2.604167 1.918147 2.177510 2.123922 2.380820 2.330949 2.763710 2.225818 2.076002 2.018602 2.564552 2.355877 2.489832 2.628042 2.530274 2.563525 2.631481 2.530932 2.743564 2.678203 2.970369 2.946144 2.808358 2.907591 2.925125 2.957391 2.818815 2.973113 3.033621 2.990238 2.945407 2.867210 2.935565 2.867138 2.687568 2.938621 2.778249 2.766758 2.593923 2.814118 2.775594 2.762965 2.733342 2.714269 2.631830 2.752336 2.705934 2.750590 2.734151 3.095620 2.924019 3.122022 3.538397 4.046137 5.130139 5.104238 5.174544 57.406870 57.397905 57.412779 57.410802 57.407689 57.406050 57.400931 57.397070 57.392183 57.393215 57.394140 57.374620 57.382589 80.071621 80.074742 105.845169 105.844314 105.842630 8.350926440762D+02 PT3722.100S 2017-11-18T07:53:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.152536 -0.185658 -0.417293 -0.392623 -0.381805 -0.178503 -0.442163 -0.032091 0.139311 0.180498 -0.714225 -0.735453 0.381415 0.208061 -0.321411 -0.398051 -0.243238 -0.197265 0.248539 0.229505 0.244001 0.205719 0.323459 0.208291 0.231326 0.220457 0.221354 0.228436 0.215194 0.252143 0.227453 0.233419 0.231084 0.362648 0.00000 -10.03607 -10.01474 -9.97905 -9.96328 -9.95353 -9.91686 -9.91665 -9.91648 -9.91490 -9.90789 -9.90728 -9.89673 -9.89053 -0.98689 -0.97831 -0.95672 -0.89618 -0.84613 -0.77805 -0.74433 -0.69752 -0.68452 -0.68076 -0.62530 -0.61226 -0.59853 -0.58038 -0.56266 -0.52861 -0.51138 -0.49899 -0.47441 -0.46472 -0.44687 -0.43762 -0.41873 -0.41455 -0.39595 -0.39266 -0.38989 -0.38496 -0.37094 -0.36547 -0.35749 -0.35600 -0.34868 -0.34751 -0.34272 -0.32702 -0.32248 -0.30994 -0.29812 -0.29595 -0.29438 -0.29144 -0.25275 -0.23470 -0.22760 -0.22159 -0.21378 -0.20180 -0.05555 -0.04375 -0.03292 0.00953 0.02574 0.04611 0.07716 0.08143 0.08571 0.08673 0.09877 0.10840 0.12136 0.12555 0.13061 0.13576 0.13987 0.14461 0.14986 0.15361 0.15824 0.16616 0.17112 0.17275 0.17773 0.18462 0.19228 0.20082 0.21243 0.22008 0.22445 0.23085 0.23771 0.24447 0.25547 0.26157 0.26913 0.27606 0.28575 0.29310 0.30084 0.31294 0.32148 0.32397 0.32870 0.33040 0.34145 0.34731 0.35518 0.35813 0.36250 0.36785 0.37237 0.38614 0.38952 0.39659 0.40198 0.40390 0.42031 0.42904 0.43215 0.43906 0.44478 0.45759 0.46323 0.46847 0.47774 0.49252 0.50159 0.51834 0.53436 0.53705 0.55171 0.57827 0.58925 0.59421 0.61408 0.61809 0.63238 0.65363 0.67121 0.68388 0.69060 0.72047 0.72339 0.75956 0.77633 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13253 0.85914 0.97777 0.85189 1.30919 1.03398 1.03242 0.41895 0.27868 0.30069 1.13252 0.85917 0.97581 0.84827 1.23062 1.07731 1.07362 0.38091 0.32083 0.33353 1.13229 0.85944 0.94793 0.89911 1.17433 1.28899 0.99438 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0.81415 0.74518 0.53734 0.89235 0.81813 0.92554 0.03551 0.26545 0.15866 1.17438 0.81419 0.75210 0.52812 0.91260 0.78614 0.91757 0.04206 0.24233 0.07469 1.17443 0.81415 0.75757 0.52709 0.93679 0.76095 0.90149 0.13080 0.22085 -0.01928 0.51024 0.23190 0.51136 0.26480 0.50923 0.25125 0.51634 0.27350 0.48867 0.17139 0.51196 0.28284 0.51075 0.26253 0.51050 0.27250 0.51325 0.28702 0.51037 0.26610 0.51093 0.26804 0.51247 0.23606 0.51271 0.26721 0.51498 0.25353 0.51540 0.25557 0.48258 0.15540 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195231 -0.232593 -0.425907 -0.410590 -0.345895 -0.163398 -0.405947 -0.033922 0.150548 0.190711 -0.707872 -0.720341 0.385679 0.183597 -0.311809 -0.366627 -0.244181 -0.204849 0.257864 0.223839 0.239512 0.210163 0.339942 0.205200 0.226718 0.216999 0.199732 0.223525 0.221028 0.251477 0.220080 0.231494 0.229031 0.362022 0.00000 6.23845589e-01 8.58424601e-02 6.96144612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5857 0.2182 1.7694 2.3860 -79.4011 -117.7419 -100.4122 5.1349 -8.3627 11.0143 19.7839 -18.5568 -1.2271 5.1349 -8.3627 11.0143 -63.3950 19.6529 47.9072 3.5172 1.1516 18.9547 -36.8041 -3.5064 4.7925 -15.0935 -5295.7287 -644.9360 -821.2005 -49.4056 -85.1868 -136.5752 129.2107 -133.8335 155.9174 -1122.5961 -1016.2291 -281.6331 60.3904 -30.2046 -32.4887 0 -839.126432 4.657E-9 1.834E-5 14.7088574,-13.7965397,-0.9123177,3.8176741,-6.2174358,8.1888846 C01 [X(C13H16N2O3)] 0.6238456 0.0858425 0.6961446 @ -0.000020937 -0.000026131 0.000024058 0.000007546 0.000003526 0.000049107 0.000017093 0.000016597 0.000022477 0.000000768 0.000011758 0.000066172 0.000010923 -0.000020449 0.000015641 0.000024914 -0.000007660 -0.000019735 -0.000006027 -0.000022821 0.000010371 -0.000000105 0.000001062 0.000013231 -0.000005343 0.000028256 -0.000023870 -0.000024051 0.000027509 -0.000082418 0.000007942 -0.000013330 0.000011564 0.000033145 0.000011683 0.000012831 -0.000013617 -0.000008050 -0.000035123 -0.000017123 0.000000874 0.000005372 0.000010931 0.000007143 0.000024409 0.000012369 0.000006642 -0.000019999 -0.000017315 0.000005268 -0.000020007 -0.000005014 0.000004963 0.000000579 -0.000018442 0.000018529 -0.000002420 0.000003053 -0.000000032 0.000000110 0.000000360 -0.000008839 -0.000004059 -0.000008917 -0.000024398 -0.000004659 0.000024988 0.000015967 -0.000020333 0.000000998 -0.000001064 -0.000016281 -0.000003200 -0.000015327 0.000000073 0.000009569 -0.000002846 -0.000008950 -0.000018349 -0.000004303 -0.000011090 0.000001993 0.000001490 0.000007447 -0.000016040 0.000004298 0.000007864 0.000008957 0.000013397 -0.000004970 -0.000005686 -0.000004692 0.000013318 -0.000001022 0.000014578 -0.000006298 -0.000003210 0.000003355 0.000000571 0.000008851 -0.000036954 -0.000004982 232.15069999999992 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000212657 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000212657-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 000212657 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000051 0.098953 0.029580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.816862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.2443731352 212 496 212 66 66 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 34 34 34 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 0 232.15069999999992 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728395 0.000000 3.077509 4.417475 0.000000 3.561835 2.376568 4.443063 0.000000 2.383321 2.408294 2.760805 2.256545 0.000000 2.497625 3.612967 4.182384 1.471911 2.375253 0.000000 3.109972 4.694512 4.418062 2.560211 3.515589 1.551466 0.000000 4.468723 5.695872 5.958771 3.396148 4.890453 2.630335 1.555145 0.000000 1.251314 3.567083 3.031123 2.342209 1.409691 1.546699 2.558592 3.952814 0.000000 3.576330 1.252314 3.788663 1.385456 1.448852 2.398679 3.559308 4.661462 2.366685 0.000000 4.687456 6.610270 6.826433 4.235684 5.564300 3.218901 2.573660 1.548283 4.426673 5.503839 0.000000 5.472560 5.394023 6.690177 3.262351 5.267870 3.161063 2.592557 1.548868 4.667391 4.603117 2.549622 0.000000 2.989255 2.976720 2.405082 3.631647 1.431341 3.768406 4.791357 6.242140 2.518817 2.534611 6.899898 6.671460 0.000000 3.289636 4.021170 1.400009 4.568724 2.462541 4.510884 5.166655 6.706613 3.172637 3.592284 7.456779 7.307429 1.420333 0.000000 4.038756 3.262010 3.700993 4.424889 2.471207 4.751847 5.974621 7.337980 3.602985 3.206343 7.883787 7.630715 1.410275 2.448055 0.000000 4.459065 5.039717 2.474018 5.912369 3.756640 5.897170 6.565910 8.111152 4.506266 4.826325 8.826414 8.718074 2.453307 1.414192 2.824713 0.000000 5.047763 4.446084 4.228180 5.798443 3.762947 6.085358 7.220546 8.641482 4.824330 4.540582 9.194172 8.988280 2.449670 2.830711 1.411668 2.450874 0.000000 5.211551 5.212013 3.747683 6.424583 4.256909 6.561691 7.467173 8.975049 5.182641 5.206557 9.606011 9.466419 2.825716 2.445975 2.442092 1.411592 1.413522 0.000000 2.821475 4.266527 5.090487 2.134087 3.079154 1.108678 2.187205 2.760775 2.153902 3.111598 2.800412 3.280530 4.417646 5.288123 5.206580 6.618857 6.557916 7.159826 0.000000 3.563969 4.444541 4.001064 2.672223 3.529295 2.166567 1.107242 2.198450 2.907878 3.456095 3.523957 2.881570 4.692372 4.895677 5.955621 6.278339 7.134692 7.267475 3.075838 0.000000 2.670781 5.417617 4.237727 3.423800 3.799738 2.149069 1.107572 2.179920 2.599179 4.222099 2.746359 3.531935 4.903712 5.083783 6.142601 6.419237 7.291259 7.402076 2.608679 1.782635 0.000000 5.072363 6.465102 6.253453 4.281917 5.629976 3.530521 2.139991 1.110353 4.684232 5.462854 2.157679 2.157745 6.905480 7.180324 8.098545 8.560670 9.345010 9.543449 3.791790 2.427455 2.478081 0.000000 4.528318 2.692853 5.322525 1.016953 3.227855 2.215004 2.972432 3.380531 3.334864 2.099844 4.289346 2.783612 4.550193 5.487495 5.248130 6.812373 6.615466 7.292100 2.661563 3.021607 3.989792 4.256320 0.000000 4.500225 6.235375 6.894763 3.911400 5.245728 2.967132 2.895452 2.211017 4.170774 5.151970 1.106861 2.833507 6.588106 7.323883 7.416952 8.671697 8.755107 9.306736 2.216673 3.929508 3.164855 3.097954 3.980760 0.000000 4.396115 7.118585 6.675035 4.796451 5.725704 3.542765 2.799039 2.205004 4.435631 5.933731 1.105285 3.519537 6.950420 7.365505 7.986227 8.681497 9.220552 9.521388 3.157579 3.772660 2.511758 2.515365 5.041321 1.786715 0.000000 5.790792 7.472486 7.872903 5.103465 6.608014 4.239487 3.533155 2.198059 5.514654 6.430362 1.105569 2.786408 7.966919 8.534760 8.931648 9.912680 10.259953 10.694316 3.791857 4.363019 3.749414 2.495678 4.987085 1.780182 1.789217 0.000000 5.390415 4.951220 6.830354 2.853218 4.990602 2.955386 2.954407 2.207410 4.493853 4.212933 2.782370 1.108369 6.414454 7.243282 7.209703 8.635579 8.604926 9.234766 2.845051 3.400003 3.922715 3.093225 2.262951 2.612936 3.817137 3.089513 0.000000 6.461114 6.419716 7.738879 4.337948 6.368201 4.213440 3.542035 2.197416 5.724444 5.682025 2.823620 1.105288 7.774931 8.398813 8.722099 9.810504 10.086117 10.570877 4.199863 3.832813 4.357577 2.463861 3.775695 3.222696 3.826433 2.607936 1.775009 0.000000 5.700034 4.981497 6.388335 3.159592 5.154285 3.394773 2.801863 2.210876 4.784105 4.347972 3.523123 1.106331 6.489690 7.046819 7.479695 8.434197 8.794095 9.213758 3.817676 2.652450 3.827822 2.551478 2.587542 3.840627 4.384527 3.820731 1.799851 1.786132 0.000000 4.371089 3.018992 4.563658 4.213319 2.683729 4.687809 6.074101 7.296643 3.783094 3.068064 7.750878 7.439827 2.161081 3.432413 1.094187 3.918782 2.184286 3.440166 4.975970 6.164901 6.361065 8.160585 4.933508 7.158539 7.957512 8.752160 6.874912 8.498996 7.353339 0.000000 5.059890 5.950143 2.734352 6.724543 4.639481 6.619872 7.091967 8.644892 5.240997 5.712698 9.399380 9.337932 3.447895 2.179767 3.922319 1.097624 3.445791 2.180979 7.390316 6.726179 6.846414 8.976362 7.616934 9.347135 9.176382 10.476918 9.361636 10.409909 9.017099 5.016367 0.000000 5.956154 5.038486 5.321888 6.542412 4.644365 6.911179 8.139599 9.509438 5.716797 5.277209 10.000892 9.778553 3.439254 3.924875 2.175827 3.443476 1.094210 2.181704 7.288184 8.098168 8.247885 10.267911 7.299052 9.479077 10.061664 11.049801 9.307558 10.863847 9.605132 2.518590 4.351294 0.000000 6.202559 6.212867 4.638579 7.514613 5.352061 7.649781 8.528655 10.046677 6.251569 6.280299 10.669400 10.554071 3.920932 3.435250 3.436894 2.170965 2.180499 1.095248 8.236634 8.308325 8.423310 10.590176 8.371424 10.374026 10.549825 11.761896 10.329090 11.658329 10.284910 4.350832 2.502665 2.517670 0.000000 3.749237 5.345127 0.988598 5.395455 3.738655 5.060039 5.122139 6.636280 3.911043 4.767980 7.498730 7.453869 3.244925 1.982120 4.425030 2.544066 4.706991 3.943792 5.955066 4.657532 4.810279 6.807900 6.255257 7.650060 7.250834 8.529000 7.678842 8.468902 7.132150 5.371902 2.383319 5.787998 4.664750 0.000000 C13H16N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:11,12,17,18,15,16,7,8,6,13,14,9,10,4,5,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s5;s8;s8;s5;s3s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746397 0.2246302 0.2040061 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= 9870 NPrTT= 50512 LenC2= 8767 LenP2D= 28590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.68D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.672706614663 -838.349591010081 0.323115604582 -838.960240861394 -0.610649851313 -839.077372143788 -0.117131282394 -839.118920883733 -0.041548739945 -839.125828742431 -0.006907858698 -839.126336382574 -0.000507640143 -839.126373810236 -0.000037427662 -839.126385962385 -0.000012152149 -839.126459655623 -0.000073693238 -839.126458581188 0.000001074434 -839.126460073506 -0.000001492317 -839.126460055324 0.000000018182 -839.126460101150 -0.000000045826 -839.126460104752 -0.000000003602 -839.126460104930 -0.000000000178 -839.126460104962 -0.000000000032 -839.126460104969 -0.000000000006 -839.126460105 18 8.350923660110e+02 -4.598541401617e+03 1.604078202366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.19D+02 5.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.08D+02 2.37D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 4.19D-01 5.86D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.97D-04 1.20D-03. 66 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 2.79D-08 1.95D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.47D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 8.04D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.594 4.925 149.183 2.476 9.585 114.690 344.723 20.712 306.981 4.996 22.824 209.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2333.400S 2017-11-18T08:03:18.000+01:00 -18.80086 -18.75221 -18.74449 -14.05531 -14.03426 -10.03608 -10.01475 -9.97905 -9.96329 -9.95354 -9.91687 -9.91664 -9.91649 -9.91491 -9.90790 -9.90728 -9.89673 -9.89053 -0.98689 -0.97831 -0.95673 -0.89618 -0.84614 -0.77806 -0.74434 -0.69752 -0.68452 -0.68076 -0.62530 -0.61227 -0.59853 -0.58039 -0.56267 -0.52861 -0.51138 -0.49899 -0.47442 -0.46473 -0.44687 -0.43762 -0.41873 -0.41455 -0.39595 -0.39267 -0.38990 -0.38496 -0.37095 -0.36547 -0.35750 -0.35601 -0.34869 -0.34751 -0.34273 -0.32702 -0.32248 -0.30994 -0.29812 -0.29595 -0.29438 -0.29144 -0.25276 -0.23471 -0.22761 -0.22159 -0.21378 -0.20180 -0.05556 -0.04376 -0.03292 0.00953 0.02573 0.04610 0.07716 0.08141 0.08572 0.08672 0.09877 0.10838 0.12136 0.12555 0.13061 0.13575 0.13986 0.14461 0.14985 0.15360 0.15822 0.16616 0.17112 0.17274 0.17773 0.18461 0.19227 0.20082 0.21240 0.22007 0.22444 0.23085 0.23770 0.24443 0.25547 0.26156 0.26913 0.27604 0.28569 0.29308 0.30082 0.31292 0.32146 0.32395 0.32871 0.33042 0.34144 0.34728 0.35518 0.35812 0.36250 0.36787 0.37235 0.38616 0.38951 0.39653 0.40197 0.40379 0.42031 0.42903 0.43213 0.43904 0.44476 0.45755 0.46323 0.46846 0.47770 0.49253 0.50160 0.51834 0.53434 0.53705 0.55169 0.57825 0.58923 0.59420 0.61409 0.61809 0.63241 0.65367 0.67123 0.68388 0.69058 0.72048 0.72339 0.75956 0.77634 0.78934 0.80432 0.83100 0.84695 0.86190 0.87030 0.88577 0.90337 0.91898 0.93019 0.93479 0.94035 0.94670 0.96115 0.97668 0.98981 1.00359 1.03290 1.04639 1.04895 1.08197 1.10369 1.11743 1.12276 1.12903 1.15143 1.16355 1.17443 1.19306 1.22856 1.23313 1.28275 1.28828 1.35800 1.39808 1.44799 1.48132 1.53260 1.68747 1.73350 1.73689 22.28028 22.39534 22.42608 22.51523 22.53444 22.57340 22.60790 22.61882 22.64165 22.64818 22.65616 22.67022 22.76570 31.47950 31.53797 41.51820 41.54848 41.56430 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195160 -0.232539 -0.425915 -0.410531 -0.345861 -0.163383 -0.406077 -0.033763 0.150441 0.190616 -0.708012 -0.720274 0.385577 0.183688 -0.311704 -0.366696 -0.244168 -0.204870 0.257855 0.223843 0.239514 0.210132 0.339956 0.205213 0.226752 0.217018 0.199708 0.223499 0.221010 0.251494 0.220091 0.231489 0.229043 0.362017 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 N N C C C C C C C C C C C C C -0.195160 -0.232539 -0.063898 -0.070575 -0.345861 0.094472 0.057279 0.176369 0.150441 0.190616 -0.059029 -0.076057 0.385577 0.183688 -0.060210 -0.146606 -0.012678 0.024173 0.00000 -6.40485634e-01 -5.99137815e-01 -3.34954752e-01 2.19594021e+02 4.92504025e+00 1.49182901e+02 2.47605756e+00 9.58493407e+00 1.14689684e+02 -0.0005 0.0007 0.0008 1.7245 5.1650 8.9753 29.4737 35.2604 41.9054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3868 35.1161 41.8875 67.8803 86.3720 117.5507 140.2014 157.9963 186.2636 191.7253 220.9859 253.8491 281.4843 283.9373 309.3760 321.6687 342.8557 363.6154 403.2529 442.8844 454.0063 475.5978 487.3684 524.0662 538.6349 554.9421 603.5027 617.4237 636.1998 672.5540 713.4693 718.8078 749.6036 762.1372 800.5504 810.9891 839.9105 860.6186 912.6612 928.8985 932.9565 954.4117 964.1942 972.2934 1006.8980 1032.8334 1037.6496 1055.1416 1087.0678 1120.7759 1130.0408 1149.8821 1157.3530 1172.0366 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