Gaussian 09 GINC-KIMIK2019 CBGUSER 000205795 EM64L-G09RevD.01 15-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 244.1613999999999 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7451.inp" -scrdir="/scratch/" chk=000205795.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 000205795 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 18 18 18 19 19 19 9 12 17 18 17 6 7 8 12 16 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 15 34 15 16 17 35 36 19 37 38 39 40 41 1.4822 1.348 1.3806 1.4633 1.2115 1.4951 1.5018 1.4996 1.3716 1.3546 1.5339 1.1113 1.1123 1.5291 1.1114 1.1133 1.5289 1.1144 1.1112 1.1017 1.1016 1.0948 1.0992 1.0959 1.0948 1.0991 1.0957 1.4191 1.3842 1.0866 1.4139 1.4096 1.4691 1.0956 1.1016 1.5142 1.1052 1.1048 1.0961 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 17 6 6 7 12 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 1 1 1 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 5 12 12 15 15 15 16 13 13 14 5 5 14 2 2 3 2 2 2 19 19 37 18 18 18 39 39 40 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 18 18 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 12 12 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 5 5 12 12 34 34 16 16 17 17 15 15 17 17 15 15 16 16 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 12 12 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 6 26 27 5 13 3 14 19 37 38 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 1 13 14 36 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 14 35 14 35 13 35 13 35 5 36 5 36 2 3 2 3 39 40 41 39 40 41 39 40 41 -179.7483 -59.8042 59.8121 -0.32 179.7392 -2.0209 178.5405 -78.0913 162.101 45.4692 95.758 -25.7258 -145.2328 -138.3277 100.1885 -19.3185 -159.1095 77.5579 -40.2055 74.8293 -48.5032 -166.2667 71.7831 -169.3897 -51.9451 -162.6893 -43.8622 73.5824 -179.9361 -0.0002 0.0153 -179.9842 -174.0015 69.586 -57.5652 -49.9456 -166.3581 66.4908 65.6298 -50.7828 -177.9339 170.3635 50.459 -68.8262 -64.8247 175.2708 55.9855 51.8133 -68.0913 172.6235 170.5408 50.7257 -68.6967 52.4807 -67.3344 173.2431 -64.2801 175.9048 56.4824 179.9375 -0.0857 -0.0004 179.9764 -0.0137 179.9781 -179.9898 0.002 0.0281 -179.964 179.9586 -0.0335 -0.0294 179.9701 -179.9577 0.0418 178.2984 -1.0931 -1.7732 178.8354 -171.2918 -50.5867 68.8689 -59.5333 61.1719 -179.3725 67.5913 -171.7036 -52.248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 9889 LenP2D= 30778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.21D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00318 0.00354 0.00425 0.00460 0.00550 0.00564 0.00610 0.00807 0.01165 0.01699 0.01750 0.01916 0.01943 0.01987 0.02051 0.02069 0.02122 0.02144 0.02186 0.02351 0.04128 0.04545 0.04772 0.05042 0.05276 0.05368 0.05391 0.05458 0.05511 0.05522 0.05535 0.05577 0.05629 0.05667 0.05754 0.05831 0.06180 0.08803 0.09214 0.09398 0.10960 0.11637 0.12452 0.12888 0.12910 0.13358 0.13771 0.15393 0.15745 0.15883 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16049 0.16053 0.16112 0.19392 0.19779 0.20274 0.21999 0.22300 0.22336 0.23189 0.23516 0.24099 0.24486 0.24668 0.24994 0.25095 0.25271 0.25924 0.27702 0.29161 0.29367 0.29615 0.30444 0.31213 0.32200 0.32273 0.32334 0.32357 0.32444 0.32553 0.33118 0.33174 0.33363 0.33483 0.33531 0.33538 0.33608 0.33713 0.33792 0.33918 0.34009 0.34109 0.34168 0.34181 0.34243 0.34408 0.34587 0.34788 0.35221 0.36150 0.38717 0.40121 0.42311 0.43591 0.46902 0.48150 0.50043 0.53255 0.54136 0.90725 RFO step: Lambda=-1.45756415D-07. 1 2 3 0.00155262 0.00000116 0.00000000 0.00000086 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.82097 2.60631 2.64373 2.82437 2.37774 2.80395 2.81311 2.80881 2.57107 2.57459 2.89815 2.10766 2.08620 2.91114 2.11586 2.09040 2.91106 2.08839 2.11630 2.08463 2.08681 2.09026 2.08588 2.08847 2.09033 2.08593 2.08895 2.69188 2.64405 2.06422 2.69487 2.67570 2.80531 2.06826 2.06648 2.89378 2.08209 2.08648 2.08996 2.08567 2.08398 2.05100 2.03022 1.96652 1.98468 1.97947 2.05294 1.91171 1.96461 1.91416 1.91097 1.89826 1.86263 1.97316 1.94130 1.88004 1.91719 1.89314 1.85413 1.97098 1.87711 1.94596 1.89276 1.91547 1.85683 1.85137 1.91121 1.90243 1.94759 1.96278 1.88766 1.92723 1.92075 1.95492 1.89895 1.87704 1.88329 1.92723 1.92198 1.95401 1.89840 1.87658 1.88395 2.08251 2.04065 2.16003 2.05495 2.08962 2.13862 2.05967 2.07602 2.14750 2.08878 2.12068 2.07373 2.15000 2.03391 2.09927 2.15008 1.95463 2.17846 1.93264 1.80724 1.89423 1.95685 1.94244 1.92518 1.91474 1.93629 1.93288 1.88895 1.88793 1.90186 3.10477 -1.07441 0.98746 -0.00846 3.13397 -0.02546 3.12160 -1.49543 2.68720 0.64153 1.50789 -0.62243 -2.69324 -2.49178 1.66108 -0.40972 -2.67253 1.44409 -0.58113 1.32451 -0.84205 -2.86727 1.28696 -2.90859 -0.87930 -2.71912 -0.63149 1.39780 -3.13929 0.00140 -0.00027 -3.14129 -3.06060 1.14233 -0.98255 -0.89849 -2.97875 1.17956 1.13076 -0.94950 -3.07438 3.10634 1.00964 -1.08535 -0.99715 -3.09385 1.09435 1.02247 -1.07423 3.11397 3.11781 1.02100 -1.07507 1.03922 -1.05759 3.12953 -0.98248 -3.07928 1.10783 3.13900 -0.00194 -0.00171 3.14053 0.00087 -3.14118 -3.14140 -0.00026 0.00014 -3.14101 3.14027 -0.00088 -0.00047 3.14052 -3.14054 0.00045 3.13331 -0.00271 -0.00982 3.13734 -3.05952 -0.97336 1.14092 -1.05064 1.03551 -3.13339 1.11508 -3.08196 -0.96768 0.00000 -0.00003 0.00010 -0.00002 0.00015 -0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 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0.00099 0.00025 -0.00025 0.00008 -0.00002 0.00021 0.00018 0.00014 0.00005 0.00002 -0.00001 0.00037 0.00034 0.00030 0.00087 0.00080 0.00077 0.00083 0.00075 0.00073 0.00097 0.00089 0.00086 -0.00063 -0.00058 -0.00072 -0.00038 -0.00032 -0.00047 -0.00058 -0.00053 -0.00067 -0.00022 -0.00019 0.00027 0.00030 -0.00011 -0.00002 -0.00015 -0.00005 -0.00003 -0.00012 0.00000 -0.00009 0.00005 0.00016 0.00002 0.00013 0.00004 0.00024 0.00008 0.00027 0.00042 0.00017 0.00042 0.00054 0.00029 0.00054 0.00025 0.00000 0.00025 2.82101 2.60623 2.64398 2.82433 2.37790 2.80385 2.81316 2.80886 2.57112 2.57449 2.89805 2.10769 2.08616 2.91114 2.11587 2.09036 2.91106 2.08833 2.11634 2.08460 2.08684 2.09023 2.08587 2.08848 2.09031 2.08594 2.08895 2.69185 2.64402 2.06424 2.69487 2.67567 2.80523 2.06824 2.06652 2.89391 2.08211 2.08648 2.08999 2.08569 2.08394 2.05071 2.02990 1.96662 1.98480 1.97935 2.05292 1.91143 1.96459 1.91408 1.91105 1.89843 1.86278 1.97311 1.94122 1.87996 1.91731 1.89320 1.85416 1.97101 1.87687 1.94588 1.89279 1.91565 1.85691 1.85141 1.91117 1.90236 1.94768 1.96278 1.88763 1.92723 1.92070 1.95485 1.89904 1.87700 1.88338 1.92719 1.92183 1.95410 1.89845 1.87648 1.88410 2.08250 2.04067 2.16002 2.05500 2.08969 2.13850 2.05970 2.07597 2.14751 2.08871 2.12062 2.07386 2.15003 2.03389 2.09927 2.15009 1.95461 2.17847 1.93282 1.80727 1.89427 1.95679 1.94242 1.92501 1.91440 1.93625 1.93295 1.88894 1.88807 1.90203 3.10465 -1.07442 0.98736 -0.00834 3.13455 -0.02565 3.12159 -1.49460 2.68798 0.64247 1.50789 -0.62232 -2.69325 -2.49173 1.66124 -0.40969 -2.67094 1.44562 -0.57954 1.32595 -0.84068 -2.86585 1.28798 -2.90767 -0.87847 -2.71794 -0.63041 1.39879 -3.13905 0.00115 -0.00019 -3.14131 -3.06039 1.14250 -0.98241 -0.89844 -2.97872 1.17954 1.13112 -0.94916 -3.07408 3.10721 1.01044 -1.08458 -0.99632 -3.09309 1.09507 1.02344 -1.07334 3.11483 3.11718 1.02043 -1.07579 1.03884 -1.05791 3.12906 -0.98306 -3.07981 1.10716 3.13879 -0.00212 -0.00144 3.14083 0.00076 -3.14120 -3.14154 -0.00031 0.00011 -3.14113 3.14027 -0.00097 -0.00042 3.14069 -3.14052 0.00058 3.13336 -0.00248 -0.00974 3.13761 -3.05910 -0.97320 1.14133 -1.05010 1.03580 -3.13285 1.11533 -3.08195 -0.96742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000020 0.009065 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 18 18 18 19 19 19 9 12 17 18 17 6 7 8 12 16 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 15 34 15 16 17 35 36 19 37 38 39 40 41 1.4928 1.3792 1.399 1.4946 1.2582 1.4838 1.4886 1.4864 1.3606 1.3624 1.5336 1.1153 1.104 1.5405 1.1197 1.1062 1.5405 1.1051 1.1199 1.1031 1.1043 1.1061 1.1038 1.1052 1.1062 1.1038 1.1054 1.4245 1.3992 1.0923 1.4261 1.4159 1.4845 1.0945 1.0935 1.5313 1.1018 1.1041 1.106 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 17 6 6 7 12 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 1 1 1 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 5 12 12 15 15 15 16 13 13 14 5 5 14 2 2 3 2 2 2 19 19 37 18 18 18 39 39 40 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 18 7 8 8 16 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 13 13 15 34 34 16 17 17 14 35 35 14 36 36 3 14 14 19 37 38 37 38 38 39 40 41 40 41 41 117.5134 116.323 112.6731 113.714 113.415 117.625 109.533 112.5636 109.6732 109.4905 108.7624 106.7211 113.0535 111.228 107.7184 109.847 108.4691 106.2338 112.9287 107.5506 111.4956 108.4469 109.7486 106.3885 106.0759 109.5043 109.0014 111.5885 112.4588 108.1549 110.422 110.0507 112.0089 108.8018 107.5466 107.9046 110.4221 110.1215 111.9566 108.7702 107.5201 107.9427 119.3188 116.9204 123.7608 117.7399 119.7264 122.5337 118.0103 118.947 123.0427 119.678 121.506 118.816 123.1859 116.5345 120.2796 123.1908 111.9918 124.8166 110.7318 103.547 108.5311 112.1193 111.2934 110.3048 109.7067 110.9414 110.7457 108.2286 108.1705 108.9684 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 18 18 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 12 12 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 5 5 12 12 34 34 16 16 17 17 15 15 17 17 15 15 16 16 2 2 2 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 9 9 9 12 12 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 26 27 5 13 3 14 19 37 38 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 1 13 14 36 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 14 35 14 35 13 35 13 35 5 36 5 36 2 3 2 3 39 40 41 39 40 41 39 40 177.8903 -61.5594 56.5773 -0.4847 179.5633 -1.4585 178.8544 -85.6817 153.9653 36.7568 86.3956 -35.6627 -154.3111 -142.7687 95.173 -23.4754 -153.1249 82.7401 -33.2965 75.8889 -48.2461 -164.2827 73.7375 -166.6501 -50.3802 -155.7943 -36.1819 80.0879 -179.8683 0.0803 -0.0157 -179.9827 -175.3595 65.4504 -56.2962 -51.4796 -170.6697 67.5836 64.7877 -54.4024 -176.149 177.98 57.8482 -62.1861 -57.1325 -177.2643 62.7014 58.5832 -61.5486 178.4171 178.6373 58.4992 -61.5968 59.5427 -60.5954 179.3086 -56.2917 -176.4298 63.4742 179.8516 -0.111 -0.098 179.9393 0.0498 -179.9763 -179.9887 -0.0148 0.008 -179.9666 179.9243 -0.0503 -0.0272 179.9387 -179.9398 0.026 179.5256 -0.1554 -0.5625 179.7564 -175.2973 -55.7697 65.3696 -60.1972 59.3304 -179.5302 63.8892 -176.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 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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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13229 0.85936 0.94541 0.88734 1.00462 1.18112 1.26735 0.16073 0.35556 0.44334 1.13232 0.85934 0.94479 0.88905 1.09818 1.09545 1.25231 0.29241 0.25413 0.46705 1.13243 0.85924 0.97011 0.84050 1.17761 1.19920 1.03960 0.29166 0.34969 0.37341 1.15952 0.83077 0.83744 0.78462 0.93792 1.07186 0.96583 0.12715 0.26118 0.13834 1.15969 0.83037 0.88109 0.74146 1.03718 1.02956 0.88047 0.05456 0.12296 0.30473 1.17433 0.81414 0.73166 0.65469 0.82550 0.85645 0.95134 0.04699 0.12384 0.20259 1.17437 0.81423 0.73538 0.61474 0.92325 0.88698 0.80824 0.16828 0.10491 0.09987 1.17436 0.81425 0.73460 0.61367 0.83808 0.92564 0.85742 0.12349 0.18443 0.05579 1.17450 0.81400 0.75876 0.61320 0.77748 0.81476 0.97196 0.04021 0.08646 0.24465 1.17423 0.81433 0.72796 0.66747 0.91935 0.87669 0.92504 0.21127 0.14662 0.22680 1.17423 0.81432 0.72808 0.67156 0.92023 0.93042 0.87055 0.21380 0.23590 0.13007 1.17442 0.81408 0.78903 0.24757 0.82107 0.91201 0.79858 -0.00981 0.10251 0.18485 1.17430 0.81413 0.75099 0.51103 0.92254 0.92542 0.80025 0.01180 0.18259 0.23689 1.17425 0.81394 0.75034 0.44861 0.89633 0.91981 0.83425 -0.09030 -0.18142 0.22285 1.17441 0.81402 0.75933 0.52694 0.94941 0.92811 0.73235 0.06137 0.09655 0.20613 1.17442 0.81399 0.76507 0.56884 0.87018 0.96557 0.74270 0.15795 0.18536 0.19722 1.17450 0.81381 0.80514 0.19290 0.94131 0.80430 0.75334 0.08246 0.07854 0.15208 1.17442 0.81419 0.75257 0.58900 0.71028 0.93630 0.94008 0.06392 0.16785 0.10711 1.17420 0.81438 0.72795 0.66892 0.92344 0.93817 0.87356 0.21073 0.23097 0.12615 0.51275 0.26571 0.51285 0.26941 0.51506 0.29030 0.51498 0.27750 0.51464 0.28185 0.51555 0.29310 0.51252 0.23963 0.51387 0.25052 0.51402 0.27285 0.50980 0.25518 0.51645 0.27271 0.51388 0.27210 0.51018 0.25595 0.51668 0.27147 0.51282 0.22528 0.51006 0.21550 0.50855 0.21365 0.51548 0.26661 0.51120 0.26196 0.51119 0.26677 0.51061 0.26056 0.50870 0.23343 -1.9266 -0.4422 -0.0578 1.9775 -101.0571 -111.8923 -112.9880 -11.5035 -5.6007 -0.1233 7.5887 -3.2465 -4.3422 -11.5035 -5.6007 -0.1233 13.9202 70.4078 -24.1334 38.3306 -49.2611 -29.6733 15.6637 18.5336 -4.2467 8.0611 -11566.6033 -1012.2199 -744.8572 -464.3313 54.2892 -9.6451 8.6485 203.0622 -13.4031 -2173.3730 -2121.4080 -296.4125 -14.9568 65.0457 8.7305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301323 0.000000 6.425443 2.338303 0.000000 3.739049 9.208588 9.892225 0.000000 2.364530 4.144261 4.874001 5.119210 0.000000 2.418346 8.383112 8.786321 1.483789 4.240799 0.000000 4.431745 9.550190 10.319851 1.488635 5.603161 2.473973 0.000000 4.846076 10.493735 11.112601 1.486356 6.397488 2.486928 2.486734 0.000000 1.492796 6.880792 7.435551 2.464824 2.738511 1.533635 3.214518 3.715337 0.000000 5.639167 10.087500 11.145759 2.526901 6.371318 3.800262 1.540508 3.181657 4.269462 0.000000 5.141653 10.499937 11.137155 2.523161 6.538634 3.158904 3.819209 1.540466 4.089301 4.315236 0.000000 1.379202 4.953317 5.074696 4.901242 1.360552 3.714396 5.486663 6.086379 2.456185 6.535271 6.277948 0.000000 2.389632 4.833175 4.298482 6.120195 2.456489 4.798432 6.701147 7.219752 3.754142 7.848564 7.382625 1.424481 0.000000 4.147346 2.390902 2.433081 7.478891 2.443931 6.430613 7.931115 8.719125 5.030999 8.751626 8.789221 2.768372 2.442782 0.000000 3.658209 3.709445 2.901092 7.312738 2.833863 6.072125 7.833365 8.468619 4.873227 8.863939 8.574273 2.417070 1.399171 1.426062 0.000000 3.594806 2.782661 3.711921 6.462084 1.362417 5.600705 6.884267 7.743245 4.100731 7.560066 7.824632 2.329439 2.783999 1.415920 2.436191 0.000000 5.631772 1.399003 1.258246 8.910191 3.809700 7.902937 9.319120 10.162111 6.479230 10.056690 10.192252 4.252869 3.791309 1.484508 2.507324 2.549671 0.000000 7.783907 1.494593 2.765614 10.684708 5.637246 9.877043 11.001257 11.968866 8.372161 11.482405 11.944164 6.426557 6.195534 3.772090 4.961016 4.276387 2.458739 0.000000 8.416129 2.489806 3.341715 11.322024 6.326202 10.504160 11.803097 12.506614 9.009804 12.280886 12.297907 7.078255 6.809402 4.488456 5.580348 5.011019 3.226894 1.531322 0.000000 2.581254 8.675872 8.889863 2.171541 4.614738 1.115327 2.612817 3.076226 2.176560 4.123048 4.009755 3.896685 4.786941 6.617837 6.108067 5.931647 8.090561 10.164262 10.893533 0.000000 2.678140 8.745418 8.998816 2.126805 4.664230 1.103970 3.382641 2.521050 2.158687 4.637993 2.752825 3.990193 4.917157 6.710400 6.230672 5.990970 8.182623 10.230407 10.725108 1.780792 0.000000 4.995994 10.408422 11.021301 2.162568 6.437514 2.946831 1.119666 2.688392 3.980148 2.190440 4.200150 6.147221 7.238112 8.675569 8.439310 7.728557 10.085179 11.866580 12.703887 2.732244 3.727502 0.000000 3.910304 8.734257 9.484424 2.107609 4.902840 2.513951 1.106192 3.402131 2.836399 2.162525 4.619875 4.821314 6.009146 7.139156 7.071486 6.126288 8.496226 10.171746 11.061525 2.459338 3.587963 1.780397 0.000000 5.768431 11.186043 11.947327 2.102670 7.145435 3.402942 2.542931 1.105130 4.525240 2.732864 2.161417 6.961278 8.155778 9.529066 9.369663 8.471141 10.948330 12.645573 13.219407 3.906081 3.599189 2.656775 3.616897 0.000000 5.051742 11.041794 11.455720 2.164098 6.901845 2.709842 2.941662 1.119899 4.170271 3.886289 2.189304 6.386031 7.372749 9.113828 8.697044 8.262658 10.586061 12.531610 13.092349 2.952102 2.573570 2.734009 3.790191 1.781539 0.000000 2.131898 6.713533 7.448147 2.783527 2.723214 2.194064 3.764045 3.841841 1.103140 4.549362 3.827118 2.758115 4.088281 5.047063 5.063969 4.006096 6.433575 8.178752 8.666840 3.103197 2.482297 4.650575 3.568909 4.627171 4.482976 0.000000 2.126349 6.629464 7.388436 2.724618 2.642133 2.205779 2.966743 4.165626 1.104292 3.846194 4.757392 2.716053 4.061496 4.981413 5.020573 3.924718 6.364561 8.101005 8.883209 2.597395 3.098657 3.825416 2.298743 4.776785 4.694079 1.787602 0.000000 6.294764 10.476031 11.561125 3.476469 6.928936 4.608389 2.187648 4.154325 5.018388 1.106116 5.381113 7.122950 8.395082 9.222255 9.362568 8.049189 10.480200 11.834797 12.735966 4.730440 5.526561 2.513796 2.495157 3.644738 4.711243 5.414629 4.427755 0.000000 5.494234 9.392079 10.621582 2.774731 5.849843 3.954270 2.181174 3.599907 4.056336 1.103801 4.427040 6.221047 7.600398 8.236765 8.504684 6.961359 9.479249 10.752275 11.507994 4.475487 4.786691 3.106711 2.507887 3.277631 4.488091 4.130892 3.550257 1.796905 0.000000 6.351866 10.988366 12.046833 2.838272 7.211698 4.278400 2.206945 2.947857 4.954834 1.105171 3.992203 7.332668 8.645897 9.630182 9.710156 8.431015 10.955378 12.388453 13.113762 4.674658 4.927846 2.573040 3.100570 2.162075 3.665728 5.115999 4.711730 1.783812 1.786014 0.000000 6.149475 11.560796 12.156386 3.473243 7.620182 4.134652 4.630626 2.187641 5.166466 5.022386 1.106155 7.312855 8.359305 9.834293 9.571915 8.899146 11.235575 12.997873 13.305298 4.869134 3.630770 4.835112 5.528441 2.500535 2.507020 4.914674 5.844404 6.043062 5.234099 4.496205 0.000000 5.355711 10.172364 11.019512 2.777008 6.367539 3.575439 3.990489 2.182061 4.156729 4.167858 1.103826 6.335196 7.540642 8.661886 8.623685 7.588591 10.004707 11.579926 11.895675 4.561240 3.352720 4.595628 4.743125 2.501741 3.106358 3.667447 4.704367 5.267547 4.028507 3.844536 1.796603 0.000000 4.543232 9.968121 10.440187 2.829348 6.052451 2.913287 4.279787 2.206449 3.738296 5.024384 1.105424 5.659478 6.648862 8.159750 7.847333 7.312276 9.562319 11.408997 11.699977 3.783811 2.185065 4.678014 4.894525 3.099296 2.576045 3.433729 4.603777 6.084800 5.072510 4.880298 1.783745 1.786671 0.000000 2.605776 5.833441 5.004393 6.258912 3.425736 4.830601 6.876401 7.232442 4.094012 8.159196 7.425499 2.182997 1.092338 3.451941 2.189699 3.874819 4.693813 7.140013 7.712450 4.659389 4.813438 7.266602 6.247783 8.221077 7.221359 4.549949 4.545138 8.712553 8.044218 8.904387 8.329467 7.736079 6.631188 0.000000 4.564320 4.064368 2.575656 8.278646 3.928033 6.977905 8.801006 9.391687 5.870388 9.885398 9.485740 3.428124 2.180848 2.176265 1.094477 3.425869 2.693656 5.083359 5.628550 6.931933 7.068927 9.343851 8.032387 10.323624 9.545102 6.090138 6.053667 10.365832 9.564054 10.730215 10.450395 9.589191 8.705794 2.558615 0.000000 4.455489 2.448139 4.048606 6.879277 2.093593 6.212663 7.226901 8.175747 4.680488 7.695061 8.226670 3.305801 3.877240 2.182216 3.436380 1.093533 2.792915 3.853991 4.609360 6.630766 6.666572 8.151245 6.481107 8.807545 8.805658 4.450333 4.358735 8.145578 6.974271 8.566634 9.306717 7.854061 7.808603 4.967497 4.341216 0.000000 8.221093 2.054078 3.755036 10.857254 5.965524 10.173366 11.070766 12.176469 8.651316 11.418610 12.199955 6.906047 6.851851 4.418401 5.709418 4.644874 3.280967 1.101796 2.197609 10.481800 10.613485 11.967933 10.229679 12.773858 12.800387 8.447176 8.261244 11.706060 10.640663 12.337235 13.266997 11.767505 11.752726 7.846660 5.949688 4.006593 0.000000 8.117281 2.121750 2.438971 11.200833 6.116157 10.308188 11.467682 12.509968 8.840902 12.035317 12.560516 6.744895 6.320423 4.011193 5.001364 4.769900 2.577857 1.104117 2.189063 10.488105 10.669362 12.268639 10.585068 13.216408 12.999880 8.761763 8.564542 12.342303 11.371572 12.978011 13.619867 12.271191 11.994630 7.177089 4.922212 4.528078 1.810338 0.000000 9.508068 3.443841 4.146432 12.393337 7.400882 11.594547 12.842800 13.587265 10.094115 13.280561 13.376438 8.163803 7.864753 5.535050 6.600201 6.073369 4.202217 2.170314 1.105961 11.975911 11.828010 13.749277 12.086155 14.282937 14.185097 9.750758 9.935439 13.705646 12.487428 14.121501 14.382199 12.950825 12.788796 8.748789 6.568168 5.622917 2.539259 2.552168 0.000000 8.265382 2.724297 4.026140 10.933576 6.120935 10.211355 11.468569 12.069666 8.712986 11.857630 11.774570 6.988118 6.907045 4.635144 5.812069 4.884050 3.627497 2.184310 1.103690 10.703564 10.411860 12.420485 10.796062 12.747722 12.721680 8.251793 8.607381 12.359436 11.028711 12.638246 12.762185 11.297772 11.210708 7.856854 6.027113 4.349997 2.551411 3.106711 1.790234 0.000000 8.207259 2.797040 2.875948 11.314434 6.307479 10.388596 11.885474 12.448842 8.942891 12.481824 12.194796 6.873620 6.427911 4.291193 5.165282 5.040520 3.044322 2.181163 1.102795 10.750807 10.516658 12.744159 11.164004 13.231087 12.966613 8.617602 8.933935 12.988627 11.763459 13.295763 13.176878 11.866639 11.514471 7.237232 5.062658 4.863995 3.109880 2.512811 1.788852 1.795980 0.000000 0.8816459 0.1034994 0.0995116 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 9814 LenP2D= 30503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.29D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.313838569247 -880.446742053794 -0.132903484547 -880.557651096075 -0.110909042281 -879.764057397452 0.793593698623 -880.618772220138 -0.854714822685 -880.692924755316 -0.074152535178 -880.697935005938 -0.005010250622 -880.698532695511 -0.000597689573 -880.698580019430 -0.000047323919 -880.698586477593 -0.000006458163 -880.698639132312 -0.000052654719 -880.698638940913 0.000000191399 -880.698639348540 -0.000000407627 -880.698639415444 -0.000000066904 -880.698639439071 -0.000000023626 -880.698639439936 -0.000000000866 -880.698639440037 -0.000000000100 -880.698639440061 -0.000000000024 -880.698639440 18 8.770522922376e+02 -4.805820444442e+03 1.672435370519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57986762e-01 -1.73957831e-01 -2.27401853e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007837345 0.005288077 0.001344192 -0.014089187 -0.013961740 -0.002157061 0.046406886 0.052311098 0.012923949 -0.010925753 0.014669452 0.009915708 -0.009322682 0.006513694 0.001608061 -0.000749603 -0.010252859 -0.008116582 0.008505654 -0.005606628 -0.006039220 0.001555630 -0.012310157 0.000242014 -0.001773033 0.013786526 0.002466709 -0.000004121 -0.004282309 0.001247885 -0.000741306 -0.001852211 -0.003585084 0.016763073 -0.007606553 -0.001760029 -0.005354610 -0.000075478 -0.000139604 0.002395560 -0.000192834 -0.000292847 0.009243965 0.006421785 0.001644501 -0.000297165 -0.005740925 -0.001461364 -0.036316309 -0.037509363 -0.008193648 -0.000124563 -0.008627626 0.004959091 0.005337764 0.006278949 -0.007306323 -0.000916514 -0.002685299 0.001822990 0.000476696 -0.005555249 0.002018894 -0.001717135 0.003940925 0.000530344 -0.002435073 0.000926000 -0.003785196 0.004811899 0.003835459 -0.000898388 -0.000389062 0.003576252 0.002686528 -0.003130590 -0.002483906 0.000387068 -0.002848319 -0.002443251 -0.000692727 -0.002514607 -0.002530024 0.006689459 0.003953114 -0.000226488 -0.001185513 -0.005770136 0.000403135 -0.001293623 -0.005791629 0.002649029 -0.004002528 0.000355761 -0.004129170 0.001096339 0.003151627 0.005471341 -0.000969082 -0.002130772 0.003115140 0.000810365 0.000501285 -0.001099495 -0.000283005 -0.000937768 0.005881870 0.001529504 0.007495668 0.000939625 -0.000564629 0.002560916 -0.001145879 -0.001143010 0.005426113 -0.003371038 0.000144509 -0.003357829 -0.003890337 -0.001893003 0.000533498 0.001570462 0.001694357 0.052311098 0.009442197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.710464621839 -880.710483042150 -0.000018420311 -880.710482826479 0.000000215671 -880.710483103816 -0.000000277337 -880.710483131469 -0.000000027653 -880.710483136744 -0.000000005274 -880.710483136995 -0.000000000252 -880.710483137027 -0.000000000031 -880.710483137 8 8.764309745444e+02 -4.774633967743e+03 1.657193888795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802980 -18.801873 -18.756890 -14.007775 -13.987547 -10.029015 -10.003528 -9.956084 -9.949810 -9.945739 -9.931699 -9.930163 -9.923373 -9.920928 -9.919592 -9.918635 -9.893252 -9.882005 -9.881914 -1.003150 -0.986444 -0.926203 -0.871728 -0.835535 -0.749738 -0.721965 -0.699701 -0.686108 -0.681175 -0.641671 -0.606628 -0.593901 -0.575289 -0.559311 -0.547373 -0.509519 -0.507072 -0.487111 -0.469562 -0.460579 -0.440025 -0.423751 -0.420778 -0.411671 -0.407557 -0.401617 -0.398022 -0.394862 -0.380963 -0.376403 -0.372323 -0.361400 -0.357205 -0.348095 -0.344312 -0.336329 -0.334778 -0.324521 -0.319947 -0.312354 -0.309420 -0.298921 -0.297002 -0.293902 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0.897441 0.900445 0.907343 0.921553 0.934512 0.940688 0.947192 0.963437 0.969927 0.999731 1.020903 1.032765 1.046384 1.049959 1.064292 1.072898 1.078220 1.084426 1.089017 1.091449 1.105671 1.112903 1.123416 1.135827 1.143477 1.173805 1.182593 1.193748 1.212106 1.249465 1.268939 1.295189 1.313316 1.364275 1.393846 1.403422 1.481652 1.519449 1.679209 1.759900 1.784833 22.280674 22.445692 22.489609 22.496550 22.531249 22.545720 22.554717 22.590870 22.613287 22.628653 22.643463 22.649172 22.662457 22.730398 31.531358 31.536577 41.516722 41.551186 41.560741 29.115798 29.115697 29.117155 22.045384 22.049859 15.956353 15.956422 15.959707 15.954550 15.958221 15.954803 15.953083 15.954284 15.957386 15.959274 15.959347 15.956849 15.957123 15.957123 2.477288 2.485877 2.804714 1.948231 1.724703 1.735652 1.654457 1.545023 1.393169 1.610074 1.563228 1.766931 1.554224 1.620903 1.386150 1.596345 1.595390 1.324742 1.540016 1.615300 1.505838 1.066152 1.172579 1.357119 1.228809 1.350640 1.290053 1.203002 1.933172 1.094598 1.185584 1.543840 1.347626 1.386187 1.352381 1.294260 1.256069 1.242017 1.388995 1.243056 1.265386 1.238383 1.691031 1.634403 1.833349 1.364915 1.429402 1.347218 2.308758 2.313848 2.022588 1.837417 1.705977 1.964195 1.585625 2.117318 2.216220 2.199094 1.101754 1.086359 1.107006 1.511085 1.684587 1.145897 1.135178 1.193282 1.310543 1.540104 1.455089 1.319739 1.170673 1.629311 1.831224 1.258400 1.260802 1.186118 1.149609 1.251295 0.914160 1.181070 1.247294 1.137328 1.111394 1.404888 1.285832 1.478327 1.631781 1.341800 1.408820 1.310488 1.770651 1.703163 1.335696 1.464500 1.668845 1.266676 1.520483 1.337670 1.557992 1.376558 1.525552 1.437174 1.704071 1.561291 1.361532 1.473254 1.392877 1.361760 1.675156 1.804362 1.778776 1.639768 1.684338 2.122077 1.649613 2.224024 2.219363 2.303249 2.407211 2.290786 2.223615 2.139753 1.635482 1.831749 2.326500 1.847061 2.430865 2.393996 2.288301 1.827125 2.279831 2.030597 2.376871 2.183828 1.670209 2.093179 2.313351 2.894562 3.261936 2.100206 1.857395 2.012291 2.243444 2.589883 2.537461 2.373955 2.526977 2.581834 2.468716 2.681873 2.620936 2.702514 2.695712 2.938901 2.920326 2.771277 2.820408 2.974545 2.919217 2.881476 2.966606 2.938700 2.914911 2.928567 2.851816 2.812982 2.825645 2.818276 2.604854 2.655081 2.589655 2.625406 2.659281 2.584603 2.601240 2.669318 2.624197 2.567317 2.756201 2.684714 2.779873 2.605152 2.727009 2.756894 3.003586 2.786644 2.972515 2.926979 2.711328 3.008322 3.057713 3.786073 3.761942 5.046673 5.364949 5.379291 57.408657 57.409235 57.406088 57.403471 57.404044 57.402216 57.411009 57.400839 57.381017 57.380420 57.383212 57.384576 57.392606 57.386901 80.070122 80.072388 105.848728 105.842490 105.840027 8.764309745444D+02 PT2568.400S 2017-11-15T15:31:39.000+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 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.237112 -0.285030 -0.233456 -0.114628 -0.042071 -0.381524 -0.330250 -0.321724 -0.295975 -0.689766 -0.689156 0.165693 -0.329944 0.211331 -0.248622 -0.441316 0.201619 -0.255713 -0.688487 0.221541 0.217746 0.194648 0.207518 0.203509 0.191352 0.247852 0.235605 0.213128 0.235025 0.210846 0.214020 0.233865 0.211856 0.261896 0.274431 0.277808 0.217901 0.226841 0.222032 0.228838 0.257874 0.00000 -10.02901 -10.00353 -9.95608 -9.94981 -9.94574 -9.93170 -9.93016 -9.92337 -9.92093 -9.91959 -9.91864 -9.89325 -9.88200 -9.88191 -1.00315 -0.98644 -0.92620 -0.87173 -0.83554 -0.74974 -0.72196 -0.69970 -0.68611 -0.68117 -0.64167 -0.60663 -0.59390 -0.57529 -0.55931 -0.54737 -0.50952 -0.50707 -0.48711 -0.46956 -0.46058 -0.44003 -0.42375 -0.42078 -0.41167 -0.40756 -0.40162 -0.39802 -0.39486 -0.38096 -0.37640 -0.37232 -0.36140 -0.35721 -0.34810 -0.34431 -0.33633 -0.33478 -0.32452 -0.31995 -0.31235 -0.30942 -0.29892 -0.29700 -0.29390 -0.28639 -0.28313 -0.26761 -0.25349 -0.23300 -0.21869 -0.21496 -0.16129 -0.08490 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85934 0.94644 0.89928 0.98619 1.17265 1.27210 0.17555 0.36160 0.45031 1.13240 0.85929 0.94904 0.90305 1.08647 1.07843 1.25053 0.29904 0.25853 0.47009 1.13253 0.85916 0.97383 0.86210 1.17382 1.17014 1.03256 0.31843 0.35677 0.38581 1.15938 0.83095 0.82642 0.75494 0.94382 1.05369 1.01474 0.11926 0.22902 0.17741 1.15969 0.83038 0.88130 0.73968 1.03900 1.03297 0.87657 0.06756 0.10410 0.30660 1.17431 0.81417 0.73108 0.64581 0.83033 0.85649 0.95241 0.04533 0.12474 0.21446 1.17436 0.81426 0.73464 0.61583 0.93449 0.87121 0.81368 0.17563 0.08457 0.10878 1.17436 0.81427 0.73448 0.61320 0.82763 0.92711 0.86638 0.11817 0.18058 0.06776 1.17447 0.81405 0.75476 0.61077 0.78624 0.80872 0.97243 0.03516 0.08975 0.22889 1.17426 0.81435 0.72717 0.67547 0.91816 0.86783 0.91853 0.22100 0.13727 0.21605 1.17426 0.81434 0.72723 0.67779 0.91619 0.92532 0.86257 0.21309 0.23554 0.12450 1.17445 0.81411 0.78799 0.25969 0.81262 0.91024 0.79596 -0.00604 0.09658 0.18790 1.17433 0.81415 0.75099 0.52117 0.91336 0.92808 0.79298 0.00644 0.17888 0.23943 1.17429 0.81397 0.75017 0.46030 0.88889 0.91700 0.82580 -0.10377 -0.18405 0.23190 1.17444 0.81403 0.76019 0.53582 0.94511 0.92670 0.72338 0.06435 0.08947 0.20908 1.17443 0.81401 0.76520 0.56336 0.86614 0.97109 0.73855 0.16274 0.18656 0.20011 1.17460 0.81385 0.80358 0.24257 0.92337 0.79097 0.73754 0.07967 0.06865 0.16712 1.17445 0.81419 0.75109 0.60381 0.68963 0.94776 0.93460 0.06723 0.16945 0.10592 1.17423 0.81440 0.72794 0.67404 0.91535 0.93788 0.86460 0.19980 0.23570 0.12164 0.51194 0.27623 0.51605 0.26453 0.51265 0.29581 0.51811 0.27426 0.51791 0.27634 0.51293 0.29838 0.51180 0.24662 0.51336 0.26038 0.50939 0.28313 0.50882 0.26211 0.51231 0.27998 0.50938 0.28316 0.50897 0.26247 0.51239 0.27812 0.51001 0.23191 0.50935 0.21193 0.51266 0.20923 0.51608 0.26138 0.51014 0.25491 0.50712 0.27566 0.50859 0.26409 0.50825 0.24099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255805 -0.286869 -0.265159 -0.109637 -0.037846 -0.389160 -0.327447 -0.323931 -0.275244 -0.670084 -0.670846 0.166513 -0.319792 0.225521 -0.242570 -0.442196 0.198080 -0.258123 -0.665578 0.211826 0.219412 0.191540 0.207626 0.205745 0.188693 0.241589 0.226264 0.207480 0.229076 0.207709 0.207465 0.228566 0.209490 0.258084 0.278726 0.278105 0.222544 0.234941 0.217222 0.227320 0.250751 0.00000 -6.07179750e-01 -3.43922464e-01 -1.60359490e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5433 -0.8742 -0.0408 1.7741 -99.3487 -111.3899 -114.0145 -11.9916 -5.4859 -0.5928 8.9023 -3.1388 -5.7635 -11.9916 -5.4859 -0.5928 29.5030 61.8405 -23.9510 40.4949 -64.7550 -28.8768 16.0116 15.6454 -4.5801 8.7364 -11660.5375 -1133.4733 -701.7592 -487.8511 2.2815 33.3754 11.7201 142.1008 -8.1733 -2209.6754 -2173.5593 -308.4763 -24.5366 45.8409 21.4139 0 -880.7104831 9.31E-9 3.056E-5 6.6186464,-2.3336474,-4.284999,-8.9154745,-4.0786596,-0.4407524 C01 [X(C14H22N2O3)] -0.6071797 -0.3439225 -0.0160359 @ 0.000016818 0.000033701 0.000018439 0.000003052 -0.000139630 0.000010420 0.000111144 0.000091935 0.000041386 0.000053033 0.000008069 0.000006482 0.000044786 -0.000030986 0.000004974 0.000032219 0.000026191 -0.000006918 -0.000013113 -0.000021854 0.000009613 -0.000040521 -0.000003038 -0.000020399 -0.000042234 -0.000028278 -0.000014201 0.000015242 -0.000030149 -0.000014166 0.000012938 -0.000009634 -0.000022283 -0.000022493 0.000011865 -0.000034906 -0.000011225 -0.000038286 0.000003370 0.000019672 -0.000029139 0.000011940 0.000016943 0.000022904 0.000003123 -0.000043227 0.000036872 0.000001525 -0.000147499 0.000031614 -0.000056283 -0.000031247 0.000039826 0.000009644 0.000008350 0.000069473 -0.000080759 -0.000007126 -0.000016546 0.000007740 -0.000010136 -0.000010631 0.000007775 -0.000005838 0.000010705 0.000006201 0.000001096 0.000005928 -0.000017712 0.000029526 0.000006114 0.000000012 0.000000999 0.000011090 0.000017671 0.000006015 -0.000002324 0.000009483 0.000007437 -0.000010237 0.000007269 -0.000006449 0.000009474 -0.000008749 0.000005821 0.000004730 0.000007009 0.000001134 -0.000006202 0.000014872 0.000009342 0.000002007 0.000006950 -0.000006571 -0.000010302 0.000014133 -0.000021448 0.000009454 -0.000009177 0.000009378 0.000008949 0.000007361 -0.000013774 0.000004730 0.000002283 0.000003793 -0.000012313 0.000001565 0.000008466 -0.000000991 0.000005353 0.000001225 -0.000005833 0.000005396 0.000000385 -0.000019796 0.000024378 0.000001975 -0.000008640 0.000007567 0.000002111 -0.000010818 0.000011620 244.1613999999999 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000205795 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000205795-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 000205795 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000037 0.064478 0.026962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.364690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.2986409457 234 544 234 72 72 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301323 0.000000 6.425443 2.338303 0.000000 3.739048 9.208587 9.892225 0.000000 2.364530 4.144261 4.874001 5.119209 0.000000 2.418345 8.383112 8.786321 1.483788 4.240798 0.000000 4.431744 9.550190 10.319851 1.488635 5.603160 2.473972 0.000000 4.846076 10.493735 11.112602 1.486356 6.397489 2.486928 2.486734 0.000000 1.492796 6.880792 7.435551 2.464823 2.738511 1.533635 3.214517 3.715337 0.000000 5.639167 10.087500 11.145759 2.526901 6.371318 3.800262 1.540507 3.181656 4.269461 0.000000 5.141653 10.499938 11.137156 2.523161 6.538634 3.158904 3.819208 1.540465 4.089301 4.315235 0.000000 1.379202 4.953318 5.074696 4.901241 1.360552 3.714395 5.486662 6.086379 2.456185 6.535270 6.277948 0.000000 2.389632 4.833176 4.298483 6.120194 2.456489 4.798432 6.701146 7.219752 3.754142 7.848564 7.382625 1.424481 0.000000 4.147347 2.390903 2.433080 7.478891 2.443931 6.430613 7.931115 8.719125 5.030999 8.751627 8.789222 2.768373 2.442782 0.000000 3.658209 3.709445 2.901092 7.312737 2.833862 6.072124 7.833364 8.468619 4.873227 8.863939 8.574273 2.417070 1.399171 1.426061 0.000000 3.594806 2.782661 3.711921 6.462084 1.362417 5.600705 6.884267 7.743245 4.100731 7.560066 7.824632 2.329439 2.783999 1.415920 2.436190 0.000000 5.631773 1.399004 1.258246 8.910190 3.809700 7.902937 9.319119 10.162112 6.479231 10.056691 10.192252 4.252870 3.791310 1.484508 2.507324 2.549671 0.000000 7.783907 1.494593 2.765613 10.684707 5.637246 9.877042 11.001257 11.968866 8.372161 11.482405 11.944164 6.426557 6.195534 3.772090 4.961015 4.276387 2.458738 0.000000 8.416129 2.489806 3.341715 11.322024 6.326202 10.504160 11.803096 12.506614 9.009804 12.280886 12.297907 7.078255 6.809403 4.488456 5.580349 5.011019 3.226894 1.531322 0.000000 2.581253 8.675872 8.889864 2.171541 4.614739 1.115327 2.612817 3.076226 2.176561 4.123048 4.009755 3.896685 4.786941 6.617838 6.108067 5.931647 8.090561 10.164262 10.893534 0.000000 2.678140 8.745419 8.998816 2.126805 4.664230 1.103970 3.382641 2.521051 2.158688 4.637993 2.752825 3.990193 4.917157 6.710400 6.230672 5.990971 8.182624 10.230407 10.725109 1.780791 0.000000 4.995993 10.408422 11.021302 2.162568 6.437514 2.946830 1.119667 2.688392 3.980148 2.190440 4.200150 6.147221 7.238112 8.675570 8.439309 7.728557 10.085179 11.866580 12.703887 2.732244 3.727502 0.000000 3.910304 8.734257 9.484425 2.107609 4.902841 2.513952 1.106192 3.402132 2.836399 2.162525 4.619875 4.821314 6.009147 7.139156 7.071486 6.126289 8.496227 10.171746 11.061525 2.459339 3.587963 1.780397 0.000000 5.768430 11.186042 11.947327 2.102670 7.145435 3.402942 2.542931 1.105129 4.525240 2.732864 2.161416 6.961277 8.155778 9.529066 9.369662 8.471140 10.948330 12.645573 13.219407 3.906080 3.599188 2.656775 3.616897 0.000000 5.051741 11.041794 11.455720 2.164098 6.901844 2.709842 2.941662 1.119899 4.170270 3.886288 2.189304 6.386030 7.372748 9.113828 8.697044 8.262658 10.586061 12.531610 13.092349 2.952101 2.573570 2.734008 3.790190 1.781539 0.000000 2.131898 6.713533 7.448147 2.783526 2.723214 2.194064 3.764045 3.841841 1.103139 4.549362 3.827117 2.758115 4.088281 5.047064 5.063968 4.006097 6.433576 8.178752 8.666840 3.103197 2.482297 4.650575 3.568909 4.627171 4.482975 0.000000 2.126349 6.629464 7.388436 2.724618 2.642134 2.205778 2.966743 4.165626 1.104292 3.846194 4.757392 2.716053 4.061496 4.981414 5.020572 3.924719 6.364562 8.101005 8.883209 2.597395 3.098657 3.825416 2.298743 4.776785 4.694078 1.787602 0.000000 6.294763 10.476030 11.561125 3.476469 6.928936 4.608388 2.187648 4.154325 5.018388 1.106116 5.381113 7.122950 8.395082 9.222255 9.362567 8.049189 10.480200 11.834797 12.735966 4.730440 5.526561 2.513797 2.495156 3.644739 4.711243 5.414629 4.427755 0.000000 5.494234 9.392079 10.621582 2.774732 5.849843 3.954270 2.181173 3.599907 4.056336 1.103801 4.427039 6.221047 7.600398 8.236766 8.504683 6.961359 9.479250 10.752275 11.507994 4.475487 4.786692 3.106711 2.507887 3.277631 4.488091 4.130892 3.550257 1.796904 0.000000 6.351866 10.988366 12.046833 2.838272 7.211698 4.278399 2.206945 2.947857 4.954834 1.105170 3.992203 7.332668 8.645897 9.630182 9.710155 8.431015 10.955378 12.388452 13.113761 4.674658 4.927846 2.573040 3.100570 2.162076 3.665728 5.115999 4.711729 1.783812 1.786014 0.000000 6.149475 11.560795 12.156386 3.473242 7.620182 4.134652 4.630626 2.187641 5.166465 5.022385 1.106155 7.312854 8.359304 9.834293 9.571915 8.899146 11.235575 12.997872 13.305298 4.869133 3.630770 4.835112 5.528441 2.500533 2.507020 4.914673 5.844403 6.043062 5.234098 4.496204 0.000000 5.355711 10.172364 11.019512 2.777008 6.367539 3.575439 3.990488 2.182060 4.156729 4.167858 1.103826 6.335195 7.540642 8.661887 8.623685 7.588592 10.004707 11.579926 11.895676 4.561239 3.352720 4.595628 4.743125 2.501740 3.106358 3.667447 4.704367 5.267547 4.028507 3.844536 1.796603 0.000000 4.543232 9.968121 10.440187 2.829347 6.052452 2.913287 4.279786 2.206448 3.738296 5.024383 1.105424 5.659478 6.648862 8.159751 7.847333 7.312276 9.562319 11.408997 11.699978 3.783811 2.185066 4.678013 4.894525 3.099295 2.576045 3.433729 4.603776 6.084800 5.072510 4.880297 1.783745 1.786671 0.000000 2.605776 5.833441 5.004394 6.258912 3.425736 4.830601 6.876401 7.232442 4.094013 8.159196 7.425499 2.182997 1.092338 3.451941 2.189699 3.874819 4.693813 7.140013 7.712450 4.659389 4.813438 7.266602 6.247784 8.221077 7.221358 4.549949 4.545138 8.712552 8.044218 8.904387 8.329467 7.736079 6.631188 0.000000 4.564320 4.064368 2.575657 8.278646 3.928032 6.977905 8.801006 9.391688 5.870388 9.885398 9.485740 3.428124 2.180848 2.176264 1.094477 3.425869 2.693656 5.083358 5.628550 6.931933 7.068928 9.343851 8.032387 10.323624 9.545101 6.090138 6.053667 10.365832 9.564054 10.730215 10.450395 9.589191 8.705794 2.558615 0.000000 4.455490 2.448139 4.048607 6.879277 2.093594 6.212663 7.226901 8.175747 4.680488 7.695061 8.226670 3.305802 3.877241 2.182217 3.436380 1.093534 2.792916 3.853991 4.609360 6.630766 6.666573 8.151245 6.481108 8.807545 8.805657 4.450334 4.358735 8.145578 6.974271 8.566634 9.306717 7.854061 7.808603 4.967498 4.341216 0.000000 8.221094 2.054078 3.755036 10.857254 5.965525 10.173366 11.070766 12.176470 8.651316 11.418611 12.199956 6.906048 6.851852 4.418402 5.709418 4.644874 3.280967 1.101796 2.197609 10.481801 10.613486 11.967933 10.229680 12.773859 12.800388 8.447177 8.261244 11.706060 10.640664 12.337235 13.266998 11.767506 11.752726 7.846661 5.949689 4.006594 0.000000 8.117280 2.121749 2.438970 11.200832 6.116156 10.308187 11.467682 12.509968 8.840901 12.035316 12.560515 6.744895 6.320423 4.011192 5.001363 4.769899 2.577856 1.104117 2.189063 10.488105 10.669362 12.268638 10.585068 13.216407 12.999879 8.761763 8.564542 12.342302 11.371572 12.978010 13.619866 12.271191 11.994629 7.177089 4.922212 4.528077 1.810338 0.000000 9.508068 3.443842 4.146432 12.393336 7.400882 11.594547 12.842800 13.587265 10.094115 13.280561 13.376438 8.163803 7.864753 5.535050 6.600201 6.073369 4.202217 2.170314 1.105960 11.975912 11.828010 13.749278 12.086155 14.282936 14.185096 9.750759 9.935440 13.705646 12.487429 14.121501 14.382199 12.950825 12.788796 8.748790 6.568168 5.622917 2.539259 2.552168 0.000000 8.265383 2.724297 4.026140 10.933575 6.120936 10.211355 11.468569 12.069666 8.712986 11.857630 11.774570 6.988119 6.907046 4.635144 5.812069 4.884050 3.627498 2.184310 1.103691 10.703565 10.411861 12.420485 10.796062 12.747721 12.721680 8.251793 8.607381 12.359435 11.028712 12.638245 12.762185 11.297772 11.210708 7.856855 6.027113 4.349997 2.551411 3.106711 1.790234 0.000000 8.207260 2.797040 2.875947 11.314434 6.307479 10.388596 11.885473 12.448842 8.942891 12.481824 12.194796 6.873621 6.427911 4.291193 5.165282 5.040520 3.044322 2.181162 1.102796 10.750807 10.516659 12.744159 11.164004 13.231087 12.966612 8.617602 8.933935 12.988626 11.763459 13.295763 13.176877 11.866639 11.514471 7.237232 5.062658 4.863995 3.109879 2.512810 1.788852 1.795981 0.000000 C14H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:10,11,19,7,8,18,15,13,6,9,16,14,12,17,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:41OOO1NN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s5;s12;;s13s14;s5s14;s2s3s14;s2;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8816459 0.1034994 0.0995116 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= 12561 NPrTT= 63300 LenC2= 9814 LenP2D= 30503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.29D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.331285008770 -880.455142314280 -0.123857305511 -880.512757111201 -0.057614796921 -879.936911758658 0.575845352544 -880.661397277680 -0.724485519022 -880.705816860979 -0.044419583300 -880.710056976096 -0.004240115116 -880.710327745155 -0.000270769060 -880.710369446882 -0.000041701726 -880.710378323803 -0.000008876921 -880.710481006987 -0.000102683185 -880.710480745453 0.000000261535 -880.710481232032 -0.000000486580 -880.710481311806 -0.000000079774 -880.710481356474 -0.000000044668 -880.710481357442 -0.000000000968 -880.710481357555 -0.000000000113 -880.710481357593 -0.000000000037 -880.710481358 18 8.764309383007e+02 -4.774633864905e+03 1.657193804301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502208. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.79D+02 1.67D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.32D+02 2.85D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 5.37D-01 5.36D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.20D-04 1.14D-03. 67 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.99D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.76D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.48D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 568 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.745 8.239 168.157 -1.420 4.507 124.622 431.227 2.088 323.317 -9.729 21.739 188.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.700S 2017-11-15T15:42:48.000+01:00 -18.80298 -18.80188 -18.75689 -14.00778 -13.98755 -10.02902 -10.00353 -9.95609 -9.94981 -9.94574 -9.93170 -9.93017 -9.92338 -9.92093 -9.91959 -9.91864 -9.89325 -9.88200 -9.88191 -1.00315 -0.98645 -0.92620 -0.87173 -0.83554 -0.74974 -0.72197 -0.69970 -0.68611 -0.68118 -0.64167 -0.60663 -0.59390 -0.57529 -0.55931 -0.54737 -0.50952 -0.50707 -0.48711 -0.46956 -0.46058 -0.44003 -0.42375 -0.42078 -0.41167 -0.40756 -0.40162 -0.39802 -0.39486 -0.38096 -0.37640 -0.37232 -0.36140 -0.35721 -0.34810 -0.34431 -0.33633 -0.33478 -0.32452 -0.31995 -0.31235 -0.30942 -0.29892 -0.29700 -0.29390 -0.28639 -0.28314 -0.26761 -0.25349 -0.23300 -0.21869 -0.21496 -0.16129 -0.08490 -0.06557 0.00179 0.05039 0.05289 0.08363 0.08711 0.09163 0.09541 0.09686 0.10329 0.10438 0.10771 0.11811 0.12512 0.12956 0.14307 0.14520 0.14758 0.14955 0.15441 0.15729 0.16092 0.16578 0.17098 0.17266 0.17594 0.18314 0.18762 0.18833 0.19194 0.19603 0.19743 0.20237 0.20950 0.21042 0.21725 0.22751 0.22890 0.23661 0.24191 0.24665 0.25700 0.26813 0.27248 0.27314 0.27690 0.28919 0.29079 0.29085 0.30356 0.30670 0.30749 0.31134 0.32229 0.32511 0.33640 0.34029 0.34970 0.35058 0.35500 0.36426 0.38203 0.38459 0.38932 0.39560 0.40228 0.40746 0.41554 0.42581 0.43189 0.44028 0.44805 0.45797 0.45932 0.47324 0.47512 0.48359 0.49158 0.49708 0.50784 0.52913 0.54922 0.56459 0.60084 0.61414 0.63257 0.64241 0.66960 0.69880 0.72268 0.72681 0.76168 0.77159 0.79020 0.79690 0.81634 0.82603 0.83673 0.86449 0.88012 0.88802 0.89745 0.90045 0.90735 0.92156 0.93451 0.94069 0.94719 0.96344 0.96993 0.99973 1.02090 1.03277 1.04637 1.04996 1.06429 1.07290 1.07822 1.08443 1.08902 1.09145 1.10567 1.11290 1.12341 1.13583 1.14347 1.17380 1.18259 1.19375 1.21211 1.24947 1.26894 1.29518 1.31331 1.36428 1.39385 1.40342 1.48164 1.51945 1.67921 1.75990 1.78483 22.28067 22.44569 22.48961 22.49655 22.53125 22.54572 22.55472 22.59087 22.61328 22.62865 22.64346 22.64917 22.66246 22.73039 31.53136 31.53658 41.51672 41.55118 41.56074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255789 -0.286887 -0.265165 -0.109726 -0.037798 -0.389047 -0.327428 -0.323909 -0.275257 -0.670082 -0.670783 0.166437 -0.319763 0.225503 -0.242566 -0.442224 0.198097 -0.258088 -0.665594 0.211826 0.219376 0.191529 0.207632 0.205740 0.188685 0.241585 0.226270 0.207479 0.229075 0.207703 0.207453 0.228552 0.209464 0.258084 0.278737 0.278110 0.222539 0.234933 0.217224 0.227323 0.250751 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 N N C C C C C C C C C C C C C C -0.255789 -0.286887 -0.265165 -0.109726 -0.037798 0.042156 0.071733 0.070516 0.192597 -0.025826 -0.025314 0.166437 -0.061679 0.225503 0.036171 -0.164114 0.198097 0.199385 0.029703 0.00000 -6.00970235e-01 3.54200395e-01 2.04856867e-02 2.77745223e+02 8.23895319e+00 1.68156607e+02 -1.41995497e+00 4.50667762e+00 1.24622415e+02 -9.8339 -0.0002 0.0002 0.0004 2.4233 6.1582 13.9755 24.7412 34.6363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8705 24.4573 34.5801 48.1714 50.6499 64.9493 80.6163 82.0540 84.0199 109.6236 135.7006 162.0466 171.9143 177.8939 213.1577 221.8358 261.0325 278.3648 285.8959 295.8208 315.8944 344.1356 380.1702 413.3097 418.8681 442.1196 468.9879 482.7492 514.3456 518.7882 624.9362 647.4683 694.8909 733.7017 751.9420 770.2662 788.8857 795.1615 798.2127 815.8228 825.6445 841.9756 852.8739 914.3930 938.0856 953.7201 980.4749 991.5383 996.6077 1007.4239 1061.2925 1062.4427 1066.7440 1076.4354 1085.2382 1092.7718 1095.6193 1122.6085 1125.0502 1156.0776 1160.7815 1208.0397 1229.2812 1252.2338 1258.5235 1274.7213 1279.1046 1286.2502 1290.2518 1292.5068 1319.8532 1341.1477 1358.0227 1362.4457 1363.2948 1369.5987 1387.3686 1388.5809 1389.1459 1390.3121 1454.3606 1459.7846 1462.1837 1463.3504 1464.8585 1469.9770 1471.2196 1480.1979 1484.5595 1485.1278 1487.2690 1492.6152 1541.6508 1594.9719 1616.1633 2854.4030 2863.1046 2907.7539 2981.4676 2984.3381 2992.5265 3020.8923 3023.3852 3029.7088 3034.7674 3052.0971 3073.3085 3076.6746 3087.8831 3091.6903 3092.4987 3093.2695 3095.7564 3119.0724 3160.5138 3167.1935 3185.9309 3.4186 4.0016 3.9631 2.9913 3.8855 3.7282 3.2854 2.2381 3.0569 3.2987 2.7777 3.5400 2.4901 1.5679 1.2620 1.3589 2.0378 4.6429 2.5829 2.6058 3.0788 3.9045 3.1938 3.7766 3.8784 2.9707 4.6507 2.8544 3.3127 3.7512 7.9420 6.7133 6.0855 3.1944 2.7619 5.5032 1.1599 1.2291 1.2381 1.4209 3.3451 4.1653 1.5011 1.9505 7.2858 1.4454 3.8200 2.2377 1.3325 2.5735 1.9022 2.3240 4.2469 1.8743 2.2337 2.7165 2.1663 1.6421 1.3530 1.6783 1.3672 2.2448 1.7106 3.2492 2.3538 1.1162 1.1227 1.3137 1.5651 1.2978 1.3930 6.3288 1.3349 1.9149 1.3895 1.5740 1.2325 1.3778 1.2519 1.4201 1.2772 1.0906 1.0584 1.1469 1.3231 1.2152 1.1192 1.0550 1.0553 1.0747 1.0694 1.0769 6.9672 6.3452 9.8448 1.0721 1.0714 1.0703 1.0359 1.0358 1.0361 1.0624 1.0833 1.0594 1.0875 1.0900 1.0984 1.0982 1.0974 1.1003 1.1004 1.1033 1.1080 1.1060 1.0900 1.0925 1.0976 0.0004 0.0014 0.0028 0.0041 0.0059 0.0093 0.0126 0.0089 0.0127 0.0234 0.0301 0.0548 0.0434 0.0292 0.0338 0.0394 0.0818 0.2120 0.1244 0.1344 0.1810 0.2724 0.2720 0.3801 0.4009 0.3421 0.6027 0.3919 0.5163 0.5948 1.8275 1.6581 1.7313 1.0132 0.9201 1.9238 0.4253 0.4579 0.4648 0.5572 1.3435 1.7398 0.6433 0.9609 3.7775 0.7746 2.1636 1.2962 0.7798 1.5389 1.2623 1.5456 2.8474 1.2795 1.5499 1.9113 1.5321 1.2193 1.0090 1.3216 1.0854 1.9301 1.5230 3.0019 2.1965 1.0686 1.0823 1.2805 1.5351 1.2774 1.4297 6.7069 1.4505 2.0943 1.5216 1.7396 1.3977 1.5652 1.4233 1.6173 1.5917 1.3693 1.3333 1.4470 1.6728 1.5471 1.4273 1.3619 1.3703 1.3966 1.3938 1.4136 9.7562 9.5104 15.1505 5.1463 5.1748 5.3316 5.4253 5.4353 5.4665 5.7124 5.8344 5.7293 5.9010 5.9824 6.1123 6.1249 6.1648 6.1966 6.2005 6.2199 6.2566 6.3396 6.4149 6.4569 6.5639 0.3792 0.0892 0.1785 0.0128 1.1909 0.9153 0.3519 0.3059 0.1894 0.1198 1.2909 6.7314 3.2748 1.5411 1.0912 1.6486 4.5035 0.9846 2.9954 0.7628 23.0945 1.3111 13.0125 0.8182 5.7742 3.2151 1.9920 5.6705 3.3287 10.1601 0.1854 27.9399 16.1073 16.7214 2.5318 15.3150 5.6125 3.5077 5.9491 2.3009 5.8076 5.1015 36.3393 1.8686 189.1103 7.2297 1.5252 7.5730 0.4939 29.3486 42.6342 65.6570 338.1148 14.6970 3.2812 9.1628 21.3148 14.5412 37.2605 33.3908 9.2936 44.2543 18.6288 401.4784 398.4709 1.5695 3.1725 5.4224 18.3873 17.7260 7.3248 25.9056 7.7886 88.5599 9.1710 67.8793 19.1808 27.5655 11.3511 22.2843 94.6577 7.0517 11.5993 37.2731 24.4489 10.6251 2.2725 4.4025 10.7492 13.7005 11.3832 12.0903 11.9065 242.0612 304.9332 33.5229 180.1328 84.9839 30.8090 30.7788 22.2677 26.9399 11.4464 36.1813 16.8325 15.2315 52.3746 69.6715 40.8563 30.0247 55.0867 0.7318 31.5071 30.4102 0.1986 4.9762 3.8108 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.07 -0.01 0.00 -0.07 0.00 -0.02 0.04 0.01 0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.04 0.09 0.12 0.02 -0.04 -0.03 -0.11 0.00 -0.02 0.06 0.12 0.12 0.11 -0.13 -0.17 -0.11 0.00 -0.02 0.06 0.00 -0.03 0.09 0.00 -0.02 0.03 0.00 -0.03 0.07 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.11 0.00 0.12 -0.10 0.03 0.06 -0.08 -0.05 -0.04 -0.09 0.10 0.18 -0.06 0.12 0.14 0.07 -0.01 0.01 -0.09 -0.05 0.02 -0.22 -0.05 -0.06 0.08 0.05 0.00 0.09 0.18 0.20 0.14 0.10 0.05 0.20 0.09 0.10 0.07 -0.17 -0.18 -0.19 -0.12 -0.22 0.00 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