Gaussian 09 GINC-KIMIK2031 CBGUSER 000177009 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13235.inp" -scrdir="/scratch/" chk=000177009.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177009 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 14 14 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 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 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 3 7 9 4 8 10 4 5 15 6 16 11 17 18 12 19 20 8 21 22 23 24 13 25 26 14 27 28 13 29 30 14 31 32 33 34 35 36 1.4806 1.466 1.4693 1.4805 1.466 1.4694 1.5629 1.5445 1.1005 1.5446 1.1005 1.5258 1.0946 1.0978 1.5256 1.0947 1.0978 1.5249 1.0985 1.097 1.0986 1.097 1.5253 1.0969 1.098 1.5252 1.097 1.0981 1.5199 1.097 1.0957 1.52 1.0969 1.0956 1.0974 1.0958 1.0974 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 3 3 7 4 4 8 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 11 11 17 4 4 4 12 12 19 1 1 1 8 8 21 2 2 2 7 7 23 1 1 1 13 13 25 2 2 2 14 14 27 5 5 5 13 13 29 6 6 6 14 14 31 9 9 9 11 11 33 10 10 10 12 12 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 9 9 8 10 10 4 5 15 5 15 15 3 6 16 6 16 16 11 17 18 17 18 18 12 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 110.9181 112.1358 109.9084 110.9285 112.1402 109.9156 110.4878 109.4856 108.9957 111.292 108.4388 108.0742 110.5018 109.4801 108.9953 111.2876 108.4436 108.0654 112.2058 110.7434 109.8576 107.5773 109.2477 107.047 112.214 110.7487 109.8501 107.5777 109.2518 107.0359 110.6358 111.0383 109.8237 109.96 108.056 107.2208 110.6332 111.0362 109.8288 109.9601 108.0632 107.2132 111.1787 109.8131 110.8551 107.9245 109.7258 107.2189 111.175 109.8121 110.8483 107.9259 109.7415 107.2134 110.6195 109.4498 110.0007 109.5825 110.0665 107.0502 110.6192 109.4444 110.002 109.585 110.0615 107.0573 110.7992 109.739 109.8247 109.6438 109.7841 106.9715 110.7882 109.7432 109.8234 109.6441 109.7818 106.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 7 7 7 9 9 9 3 3 3 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 4 4 4 10 10 10 4 4 4 8 8 8 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 2 2 2 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 15 4 5 15 8 21 22 8 21 22 13 25 26 13 25 26 3 6 16 3 6 16 7 23 24 7 23 24 14 27 28 14 27 28 2 6 16 2 6 16 2 6 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 23 24 2 23 24 2 23 24 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 -55.8003 -178.7156 63.2593 -179.1012 57.9835 -60.0416 58.0898 -64.2994 177.2868 -177.3372 60.2736 -58.1401 -59.9687 -179.3363 62.3718 176.1645 56.7969 -61.495 -55.7869 -178.7023 63.2868 -179.1079 57.9767 -60.0342 58.0667 -64.3193 177.2743 -177.3422 60.2718 -58.1346 -59.9858 -179.3523 62.3674 176.1256 56.7592 -61.5211 54.4842 176.3407 -64.9233 176.341 -61.8025 56.9334 -64.9126 56.9438 175.6798 -54.505 -174.73 67.2306 -176.9418 62.8331 -55.2062 64.0935 -56.1315 -174.1708 -54.4942 -174.729 67.2468 -176.942 62.8233 -55.201 64.0956 -56.1392 -174.1634 52.7249 -68.1154 174.5332 174.7714 53.931 -63.4204 -69.3586 169.8011 52.4497 52.7227 -68.1171 174.5253 174.7812 53.9414 -63.4162 -69.3595 169.8007 52.4431 -59.0116 64.0011 -179.2802 64.0055 -172.9818 -56.2632 -179.271 -56.2583 60.4603 56.6227 -64.5992 178.0773 177.1117 55.8897 -61.4338 -66.3689 172.4091 55.0856 56.6367 -64.5812 178.0803 177.1231 55.9052 -61.4332 -66.3548 172.4273 55.0889 -52.9194 68.3587 -174.3978 67.8421 -170.8799 -53.6364 -174.6889 -53.4108 63.8327 -52.9291 68.3473 -174.3972 67.8271 -170.8965 -53.641 -174.6967 -53.4203 63.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7856 LenP2D= 26583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.11D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00572 0.00581 0.00721 0.00768 0.00948 0.01016 0.01265 0.01745 0.02052 0.02236 0.02930 0.03042 0.03211 0.03862 0.04035 0.04052 0.04208 0.04285 0.04489 0.04545 0.04649 0.04908 0.04939 0.05000 0.05137 0.05183 0.05590 0.05617 0.05664 0.06008 0.06061 0.06093 0.06162 0.06284 0.06933 0.07099 0.07866 0.07881 0.07995 0.08001 0.08078 0.08231 0.08305 0.08889 0.08983 0.09015 0.09107 0.09269 0.09315 0.10959 0.11261 0.11539 0.12023 0.12047 0.14075 0.14291 0.15473 0.16132 0.17091 0.17441 0.18855 0.20198 0.21072 0.25297 0.25541 0.26444 0.27165 0.28871 0.28887 0.29201 0.29264 0.29332 0.30434 0.30585 0.31710 0.33353 0.33626 0.33762 0.33843 0.33856 0.33899 0.33931 0.33937 0.33974 0.33981 0.34012 0.34014 0.34019 0.34023 0.34027 0.34050 0.34143 0.34150 0.34160 0.34169 0.34280 0.34705 0.34714 0.34882 0.35371 0.36381 RFO step: Lambda=-2.67370672D-06. 1 2 3 0.00148450 0.00000125 0.00000000 0.00000092 0.00000025 0.00000025 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 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 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.82378 2.79796 2.80658 2.82376 2.79794 2.80658 2.94479 2.92642 2.12588 2.92643 2.12588 2.91896 2.08826 2.09538 2.91896 2.08826 2.09538 2.88989 2.11812 2.09210 2.11812 2.09210 2.90592 2.09218 2.12453 2.90592 2.09217 2.12453 2.91457 2.09786 2.09187 2.91457 2.09786 2.09187 2.09241 2.09260 2.09241 2.09260 1.94207 1.96645 1.93053 1.94210 1.96645 1.93054 1.92992 1.90916 1.91617 1.93937 1.86877 1.89984 1.92993 1.90917 1.91617 1.93936 1.86876 1.89984 1.96157 1.91273 1.88998 1.90835 1.90963 1.87975 1.96157 1.91272 1.88999 1.90835 1.90963 1.87976 1.92498 1.94777 1.89231 1.89910 1.91414 1.88500 1.92498 1.94778 1.89231 1.89909 1.91413 1.88500 1.94674 1.88055 1.93773 1.92681 1.90104 1.86951 1.94673 1.88055 1.93774 1.92681 1.90103 1.86951 1.92515 1.90999 1.91994 1.90683 1.93433 1.86655 1.92516 1.90999 1.91995 1.90683 1.93432 1.86655 1.91363 1.90262 1.91338 1.91631 1.93517 1.88225 1.91362 1.90261 1.91339 1.91631 1.93516 1.88225 -0.97105 -3.11237 1.08716 3.13240 0.99108 -1.09258 1.01633 -1.09680 3.11241 -3.06710 1.10295 -0.97103 -1.04070 3.12512 1.08303 3.05646 0.93909 -1.10300 -0.97101 -3.11233 1.08720 3.13240 0.99108 -1.09258 1.01629 -1.09684 3.11236 -3.06711 1.10294 -0.97104 -1.04071 3.12511 1.08301 3.05640 0.93903 -1.10307 0.93980 3.06342 -1.14720 3.06341 -1.09616 0.97641 -1.14719 0.97643 3.04899 -0.94809 -3.07374 1.16342 -3.08377 1.07377 -0.97225 1.14561 -0.98004 -3.02606 -0.94807 -3.07371 1.16345 -3.08376 1.07379 -0.97224 1.14564 -0.97999 -3.02602 0.94603 -1.15226 3.08509 3.07417 0.97588 -1.06996 -1.15417 3.03073 0.98489 0.94601 -1.15228 3.08507 3.07413 0.97584 -1.06999 -1.15419 3.03070 0.98487 -1.03126 1.11066 -3.11414 1.11065 -3.03062 -0.97223 -3.11414 -0.97222 1.08617 0.99800 -1.10025 3.12624 3.08825 0.99000 -1.06669 -1.14684 3.03810 0.98140 0.99801 -1.10024 3.12625 3.08827 0.99002 -1.06668 -1.14683 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0.00182 0.00183 -0.00164 -0.00181 -0.00197 -0.00181 -0.00198 -0.00214 -0.00197 -0.00214 -0.00230 0.00016 0.00086 0.00103 0.00087 0.00157 0.00175 0.00024 0.00094 0.00111 0.00015 0.00085 0.00103 0.00086 0.00156 0.00174 0.00023 0.00093 0.00111 -0.00079 -0.00143 -0.00173 -0.00145 -0.00210 -0.00240 -0.00236 -0.00301 -0.00331 -0.00079 -0.00142 -0.00172 -0.00145 -0.00209 -0.00238 -0.00235 -0.00299 -0.00329 2.82341 2.79824 2.80681 2.82340 2.79823 2.80681 2.94587 2.92682 2.12487 2.92682 2.12487 2.91914 2.08781 2.09509 2.91914 2.08781 2.09508 2.88996 2.11720 2.09172 2.11720 2.09172 2.90588 2.09181 2.12377 2.90588 2.09181 2.12377 2.91489 2.09765 2.09144 2.91489 2.09765 2.09145 2.09203 2.09225 2.09203 2.09225 1.94235 1.96706 1.93093 1.94236 1.96706 1.93094 1.93057 1.90924 1.91592 1.94012 1.86830 1.89905 1.93057 1.90924 1.91592 1.94011 1.86829 1.89905 1.96147 1.91314 1.88974 1.90883 1.90968 1.87912 1.96147 1.91313 1.88974 1.90883 1.90968 1.87912 1.92459 1.94791 1.89274 1.89895 1.91419 1.88491 1.92459 1.94791 1.89274 1.89895 1.91419 1.88491 1.94675 1.88136 1.93783 1.92633 1.90073 1.86937 1.94675 1.88136 1.93783 1.92633 1.90073 1.86937 1.92525 1.90986 1.92098 1.90594 1.93462 1.86611 1.92526 1.90986 1.92098 1.90594 1.93462 1.86611 1.91318 1.90245 1.91407 1.91604 1.93574 1.88185 1.91318 1.90245 1.91407 1.91604 1.93574 1.88185 -0.96931 -3.11204 1.08855 3.13291 0.99017 -1.09241 1.01695 -1.09582 3.11313 -3.06517 1.10525 -0.96899 -1.04037 3.12551 1.08304 3.05563 0.93832 -1.10414 -0.96929 -3.11203 1.08857 3.13291 0.99017 -1.09242 1.01694 -1.09583 3.11312 -3.06517 1.10525 -0.96899 -1.04037 3.12550 1.08304 3.05561 0.93830 -1.10417 0.93696 3.06163 -1.14981 3.06162 -1.09690 0.97485 -1.14981 0.97485 3.04660 -0.94739 -3.07386 1.16397 -3.08443 1.07228 -0.97308 1.14558 -0.98089 -3.02625 -0.94738 -3.07385 1.16398 -3.08443 1.07229 -0.97307 1.14560 -0.98087 -3.02623 0.94639 -1.15078 3.08658 3.07531 0.97814 -1.06768 -1.15348 3.03253 0.98671 0.94638 -1.15079 3.08657 3.07530 0.97813 -1.06770 -1.15349 3.03253 0.98670 -1.03290 1.10884 -3.11611 1.10884 -3.03260 -0.97437 -3.11611 -0.97436 1.08387 0.99816 -1.09939 3.12727 3.08912 0.99157 -1.06495 -1.14660 3.03904 0.98252 0.99816 -1.09939 3.12727 3.08913 0.99158 -1.06495 -1.14659 3.03904 0.98252 -0.94742 1.14183 -3.06351 1.15211 -3.04182 -0.96398 -3.07958 -0.99034 1.08750 -0.94742 1.14183 -3.06352 1.15212 -3.04182 -0.96399 -3.07959 -0.99034 1.08750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000073 0.006026 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.643274e-06 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 3 7 9 4 8 10 4 5 15 6 16 11 17 18 12 19 20 8 21 22 23 24 13 25 26 14 27 28 13 29 30 14 31 32 33 34 35 36 1.4943 1.4806 1.4852 1.4943 1.4806 1.4852 1.5583 1.5486 1.125 1.5486 1.125 1.5446 1.1051 1.1088 1.5446 1.1051 1.1088 1.5293 1.1209 1.1071 1.1209 1.1071 1.5377 1.1071 1.1243 1.5377 1.1071 1.1243 1.5423 1.1101 1.107 1.5423 1.1101 1.107 1.1073 1.1074 1.1073 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A73 A74 A75 A76 A77 A78 3 3 7 4 4 8 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 11 11 17 4 4 4 12 12 19 1 1 1 8 8 21 2 2 2 7 7 23 1 1 1 13 13 25 2 2 2 14 14 27 5 5 5 13 13 29 6 6 6 14 14 31 9 9 9 11 11 33 10 10 10 12 12 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 9 9 8 10 10 4 5 15 5 15 15 3 6 16 6 16 16 11 17 18 17 18 18 12 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 111.2724 112.6692 110.611 111.2739 112.6696 110.6116 110.5763 109.3868 109.7882 111.1179 107.0729 108.853 110.5769 109.3873 109.7887 111.1174 107.0721 108.8526 112.3899 109.5914 108.2877 109.3404 109.4136 107.7018 112.3896 109.5905 108.2882 109.3405 109.4136 107.7024 110.2931 111.5988 108.4213 108.8106 109.672 108.0025 110.2934 111.5994 108.4213 108.8101 109.6717 108.0024 111.5399 107.7474 111.0239 110.3979 108.9213 107.115 111.5393 107.7477 111.0243 110.3981 108.921 107.1149 110.303 109.4346 110.0046 109.2532 110.8289 106.9456 110.3034 109.4345 110.005 109.2531 110.8286 106.9453 109.6427 109.0121 109.6284 109.7964 110.8769 107.8448 109.6424 109.0118 109.6294 109.7965 110.8764 107.8447 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 7 7 7 9 9 9 3 3 3 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 4 4 4 10 10 10 4 4 4 8 8 8 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 2 2 2 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 4 5 15 8 21 22 8 21 22 13 25 26 13 25 26 3 6 16 3 6 16 7 23 24 7 23 24 14 27 28 14 27 28 2 6 16 2 6 16 2 6 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 2 23 24 2 23 24 2 23 24 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 -55.6368 -178.3255 62.2898 179.4733 56.7846 -62.6001 58.2315 -62.8419 178.328 -175.7322 63.1944 -55.6357 -59.6276 179.0564 62.053 175.122 53.8059 -63.1974 -55.6345 -178.3234 62.2918 179.4735 56.7846 -62.6002 58.229 -62.8444 178.3253 -175.7327 63.1939 -55.6364 -59.6283 179.0554 62.0518 175.1186 53.8023 -63.2013 53.8468 175.5212 -65.7297 175.5204 -62.8052 55.9439 -65.7293 55.9451 174.6942 -54.3218 -176.1123 66.6593 -176.687 61.5224 -55.706 65.6385 -56.1521 -173.3805 -54.3205 -176.1104 66.6607 -176.6866 61.5235 -55.7054 65.6404 -56.1495 -173.3784 54.2037 -66.0195 176.7628 176.1369 55.9138 -61.304 -66.1289 173.648 56.4303 54.2025 -66.0207 176.7618 176.1346 55.9114 -61.3062 -66.1305 173.6464 56.4288 -59.0869 63.636 -178.4269 63.6354 -173.6417 -55.7046 -178.427 -55.704 62.2331 57.1812 -63.0398 179.1203 176.9438 56.7228 -61.1171 -65.709 174.0701 56.2302 57.1818 -63.039 179.1208 176.9446 56.7238 -61.1164 -65.7083 174.071 56.2307 -54.2377 65.5044 -175.4271 66.0945 -174.1634 -55.0948 -176.3118 -56.5697 62.4988 -54.2379 65.5037 -175.428 66.0943 -174.164 -55.0957 -176.3126 -56.5709 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893145 0.000000 1.480613 2.501066 0.000000 2.500976 1.480464 1.562933 0.000000 2.470464 3.867595 1.544470 2.565389 0.000000 3.867671 2.470367 2.565429 1.544600 3.064580 0.000000 1.465998 2.459636 2.427200 2.876253 3.785266 4.283441 0.000000 2.459707 1.465957 2.876452 2.427195 4.283579 3.785285 1.524897 0.000000 1.469330 4.262136 2.447575 3.826726 2.893240 5.011237 2.403135 3.761994 0.000000 4.262233 1.469421 3.826892 2.447590 5.011223 2.893131 3.762097 2.403281 5.680787 0.000000 2.914159 5.046449 2.548459 3.931083 1.525786 4.486628 4.291560 5.203412 2.506575 6.332048 0.000000 5.046462 2.914072 3.931063 2.548563 4.486533 1.525635 5.203286 4.291619 6.331963 2.506481 5.959999 0.000000 2.470802 5.206798 2.932396 4.369695 2.504256 5.331987 3.766072 4.927833 1.525306 6.561959 1.519858 6.735388 0.000000 5.206853 2.470767 4.369798 2.932542 5.332016 2.504254 4.927698 3.766043 6.561895 1.525239 6.735468 1.520013 7.273724 0.000000 2.112837 2.772688 1.100507 2.177596 2.156656 2.762574 2.693665 3.286392 2.691590 4.135557 2.804069 4.171751 3.307620 4.503191 0.000000 2.772692 2.112704 2.177663 1.100510 2.762574 2.156656 3.286469 2.693917 4.135495 2.691530 4.171883 2.804117 4.503264 3.307765 3.075293 0.000000 3.424554 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7.351667 1.781612 0.000000 5.303684 3.363548 4.302216 2.863084 4.682356 2.181617 5.563828 4.563245 6.654323 2.801389 6.224393 1.110142 6.949128 2.177235 4.766687 2.698296 4.395390 4.511661 2.481523 3.094509 5.974953 6.475283 4.537435 5.191707 7.391394 7.049573 3.817520 2.617984 6.626683 6.703016 0.000000 5.996645 3.932275 4.742788 3.524546 5.136761 2.186598 6.209361 5.371640 7.215388 3.489268 6.578219 1.106969 7.532685 2.195062 4.808082 3.865771 4.560518 5.307582 2.523621 2.495071 6.315187 7.246005 5.675907 5.891271 8.082094 7.351677 4.346520 3.818492 6.703016 7.071951 1.781612 0.000000 2.768546 5.463402 3.378986 4.567987 2.819779 5.633022 4.099958 5.076411 2.167955 6.726217 2.182090 6.937860 1.107254 7.533107 4.075605 4.389607 3.831427 2.654963 5.418443 5.993154 4.726903 4.202095 4.938697 6.054301 2.489739 3.092399 7.419736 6.698054 3.093554 2.511692 6.922605 7.740990 0.000000 3.450328 6.239499 3.973938 5.453197 3.503240 6.370149 4.608610 5.893827 2.175989 7.650637 2.195962 7.825812 1.107356 8.366568 4.213634 5.600613 4.341418 3.843469 6.189014 6.431444 4.856066 4.699751 6.045944 6.758427 2.527633 2.481559 8.261157 7.848135 2.496345 2.565894 8.026470 8.530210 1.789891 0.000000 5.463382 2.768524 4.567968 3.378970 5.633014 2.819786 5.076364 4.099912 6.726200 2.167950 6.937848 2.182096 7.533092 1.107254 4.389602 4.075603 5.418454 5.993151 3.831444 2.654986 4.938637 6.054249 4.726887 4.202027 7.419723 6.698036 2.489742 3.092393 6.922585 7.740973 3.093561 2.511703 7.875088 8.489378 0.000000 6.239502 3.450327 5.453196 3.973938 6.370152 3.503242 5.893826 4.608616 7.650641 2.176000 7.825814 2.195959 8.366573 1.107355 5.600623 4.213654 6.189018 6.431454 4.341415 3.843480 6.045934 6.758432 4.856102 4.699752 8.261165 7.848137 2.527644 2.481571 8.026462 8.530206 2.496346 2.565878 8.489401 9.408981 1.789891 0.000000 1.3329629 0.4723571 0.3654596 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7850 LenP2D= 26509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.20D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -578.856464089435 -578.945063104540 -0.088599015105 -579.151814417283 -0.206751312743 -579.152578314725 -0.000763897443 -579.156630577120 -0.004052262395 -579.156687084212 -0.000056507091 -579.156696282516 -0.000009198305 -579.156262233276 0.000434049240 -579.156262773758 -0.000000540482 -579.156262764160 0.000000009598 -579.156262791986 -0.000000027827 -579.156262792214 -0.000000000228 -579.156262792323 -0.000000000108 -579.156262792325 -0.000000000003 -579.156262792 14 5.767975576594e+02 -3.344602111850e+03 1.189084846728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12316740e-05 7.86022193e-02 -1.97070129e-04 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 7 7 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 -0.001302080 -0.003345664 0.007096631 0.001378801 -0.003404105 -0.007140986 0.004714468 0.005781490 0.014458115 -0.004672222 0.005905156 -0.014427791 0.003007336 0.000929437 -0.000898002 -0.003123385 0.000934395 0.000862545 0.004917737 -0.002707141 0.010680067 -0.004904839 -0.002701868 -0.010643313 -0.005598546 0.002960786 0.011723900 0.005543204 0.002858999 -0.011709814 -0.000841299 0.001820294 0.000417968 0.000905494 0.001708986 -0.000469462 -0.005564851 -0.000778612 -0.000226722 0.005509175 -0.000688769 0.000290371 0.003551514 0.001333772 -0.014152595 -0.003567910 0.001334611 0.014156671 0.006464728 0.004305462 -0.002530759 0.001771735 -0.002082636 0.006655306 -0.006459887 0.004273652 0.002535921 -0.001765223 -0.002088300 -0.006654489 0.002927092 -0.000872423 -0.013449863 -0.005560473 -0.003875756 0.002965817 -0.002935510 -0.000876501 0.013440415 0.005546314 -0.003853921 -0.002974091 0.001120352 -0.007701195 0.001702593 -0.001317148 0.000542425 -0.015504327 -0.001154664 -0.007648692 -0.001684763 0.001327925 0.000561982 0.015440760 -0.000781654 0.000967740 -0.008135917 -0.003134666 0.006380189 0.002015480 0.000807292 0.000970972 0.008195467 0.003159691 0.006424341 -0.002031824 0.001096977 -0.001821567 0.006205215 -0.007441548 -0.001864813 -0.002691092 -0.001092624 -0.001823813 -0.006204979 0.007468696 -0.001858914 0.002687547 0.015504327 0.005792509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.163457625950 -579.163558336851 -0.000100710901 -579.163556402625 0.000001934226 -579.163560136095 -0.000003733470 -579.163157880910 0.000402255185 -579.163158457783 -0.000000576874 -579.163158448557 0.000000009226 -579.163158470702 -0.000000022145 -579.163158471122 -0.000000000420 -579.163158471245 -0.000000000124 -579.163158471268 -0.000000000022 -579.163158471 11 5.760578775274e+02 -3.328318723302e+03 1.181409939622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.977083 -13.977082 -9.914422 -9.914353 -9.907842 -9.907840 -9.906526 -9.906427 -9.885591 -9.885589 -9.883436 -9.883434 -9.882478 -9.882473 -0.850717 -0.815932 -0.725656 -0.704717 -0.696119 -0.650541 -0.649354 -0.568885 -0.568865 -0.560084 -0.535788 -0.499929 -0.483695 -0.479610 -0.438670 -0.415168 -0.413002 -0.401828 -0.396048 -0.392046 -0.372408 -0.365310 -0.358328 -0.356839 -0.353074 -0.337706 -0.331002 -0.313256 -0.308263 -0.304318 -0.299720 -0.285252 -0.280392 -0.273611 -0.273058 -0.269661 -0.251229 -0.247336 -0.156852 -0.156722 0.086186 0.087358 0.092036 0.096474 0.108052 0.109214 0.112990 0.120232 0.124635 0.132072 0.133073 0.138631 0.147108 0.151544 0.152112 0.168381 0.171433 0.174061 0.176916 0.179080 0.186425 0.194610 0.194655 0.202072 0.203428 0.204618 0.212227 0.216923 0.220745 0.222966 0.230318 0.237732 0.239816 0.245414 0.246532 0.253730 0.255796 0.278554 0.294437 0.301902 0.305330 0.314466 0.335776 0.336803 0.343141 0.357630 0.357997 0.358198 0.367558 0.372828 0.384980 0.385366 0.401104 0.411051 0.426759 0.440712 0.443334 0.450560 0.466610 0.477996 0.480829 0.490005 0.509828 0.525245 0.533733 0.546766 0.547507 0.563442 0.603096 0.603900 0.657267 0.661659 0.674819 0.693727 0.780674 0.804761 0.834799 0.841418 0.846804 0.848223 0.910230 0.939747 0.941274 0.963007 0.965310 0.979630 0.990550 0.994728 1.010233 1.021809 1.037054 1.070462 1.073606 1.100810 1.116039 1.126247 1.140027 1.147338 1.151643 1.171669 1.174503 1.179725 1.199403 1.210144 1.211565 1.244241 1.248467 1.280000 1.321686 1.421853 1.433019 1.456625 1.477842 1.592587 1.602752 1.689433 22.467597 22.543260 22.575832 22.592627 22.605644 22.632988 22.640263 22.681591 22.686421 22.696146 22.701198 22.729342 31.578182 31.589819 22.048591 22.048559 15.959218 15.957406 15.958070 15.958221 15.957718 15.956459 15.958044 15.958215 15.957460 15.957617 15.956576 15.957058 1.624149 1.744549 1.369923 1.445148 1.413938 1.521960 1.484331 1.443453 1.511434 1.428963 1.445958 1.408253 1.106459 1.263685 1.070418 1.028529 1.176773 1.067710 1.083418 1.032087 1.042323 1.249131 1.080948 1.086782 1.330791 1.427073 1.220229 1.292897 1.346839 1.132519 1.142981 1.179846 1.255893 1.115204 1.208306 1.326213 1.478887 1.563359 1.682825 1.605543 1.133419 1.612041 1.134946 1.035745 1.213036 1.058462 1.141908 1.022241 1.146150 1.158427 1.180418 1.375016 1.203471 1.170610 1.252482 1.346459 1.032201 0.962577 1.394444 1.455507 1.581590 1.209260 1.288708 1.351275 1.380046 1.418143 1.378817 1.284068 1.438004 1.224499 1.383387 1.625159 1.512821 1.483052 1.434527 1.478280 1.512314 1.431091 1.467555 1.412729 1.977300 1.536317 1.886693 1.355125 1.387424 2.042343 1.681212 1.863886 1.579343 2.340421 1.596692 2.062106 2.090179 1.339047 2.206811 1.829416 2.588646 2.039375 2.595802 2.071738 2.052369 2.608263 2.391217 1.887860 2.128846 2.387363 2.200059 2.230705 2.015124 2.015847 1.520968 1.883763 2.150109 1.757095 2.129427 2.267714 2.505503 2.668474 2.685017 2.988368 2.850383 2.837567 2.982977 2.938338 2.759155 3.005232 2.868671 3.015566 2.874664 3.044226 2.892407 2.624011 2.599345 2.865884 2.610399 2.602103 2.817907 2.695499 2.651251 2.749369 2.559926 2.755298 2.704280 2.712175 2.724416 2.836315 3.066359 2.770205 2.840644 2.766027 2.761210 2.851462 2.966212 4.307818 3.824461 3.392476 57.410788 57.417093 57.413041 57.417765 57.401896 57.403483 57.388764 57.385809 57.377025 57.369528 57.391078 57.397674 80.071579 80.072033 5.760578775274D+02 PT913.100S 2017-09-15T00:28:31.000+02:00 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 N N 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 -0.091419 -0.091414 -0.054819 -0.054929 -0.482370 -0.482300 -0.398384 -0.398372 -0.388458 -0.388397 -0.443065 -0.443127 -0.392083 -0.392030 0.214769 0.214749 0.215044 0.213764 0.215032 0.213730 0.192989 0.205730 0.192967 0.205726 0.214189 0.176710 0.214131 0.176710 0.198765 0.217202 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15943 0.83080 0.82930 0.79306 0.89767 0.89787 1.20839 0.05103 0.05483 0.38260 1.15943 0.83080 0.82930 0.79305 0.89767 0.89788 1.20840 0.05103 0.05483 0.38261 1.17439 0.81398 0.72769 0.58181 0.86279 0.81649 0.90128 0.02750 -0.01016 0.14542 1.17439 0.81398 0.72769 0.58180 0.86278 0.81650 0.90129 0.02749 -0.01016 0.14541 1.17427 0.81418 0.72211 0.63918 0.86925 0.88820 0.90917 0.07183 0.18092 0.19019 1.17427 0.81418 0.72211 0.63918 0.86925 0.88820 0.90917 0.07183 0.18091 0.19019 1.17432 0.81413 0.73189 0.62700 0.87712 0.84331 0.91620 0.07741 0.11768 0.20071 1.17432 0.81413 0.73189 0.62700 0.87712 0.84330 0.91621 0.07741 0.11768 0.20071 1.17435 0.81418 0.73203 0.62665 0.79915 0.92001 0.90632 0.05361 0.13970 0.20198 1.17435 0.81418 0.73203 0.62665 0.79915 0.92002 0.90632 0.05361 0.13969 0.20198 1.17429 0.81424 0.72170 0.63227 0.86490 0.88409 0.90660 0.09692 0.14047 0.19190 1.17429 0.81424 0.72170 0.63227 0.86490 0.88409 0.90660 0.09692 0.14048 0.19190 1.17429 0.81422 0.72389 0.62195 0.89506 0.85517 0.91144 0.14366 0.05658 0.18628 1.17429 0.81422 0.72389 0.62195 0.89506 0.85517 0.91144 0.14366 0.05658 0.18628 0.51017 0.29519 0.51017 0.29519 0.51698 0.27488 0.51181 0.28409 0.51698 0.27489 0.51181 0.28408 0.50948 0.30497 0.51558 0.28529 0.50948 0.30497 0.51558 0.28529 0.51699 0.27653 0.51032 0.32237 0.51699 0.27653 0.51032 0.32237 0.51329 0.29382 0.51540 0.27241 0.51329 0.29382 0.51540 0.27241 0.51226 0.28390 0.51386 0.29727 0.51226 0.28390 0.51386 0.29727 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 N N 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 -0.104981 -0.104982 -0.041187 -0.041179 -0.459294 -0.459290 -0.379765 -0.379767 -0.367979 -0.367979 -0.427382 -0.427384 -0.382548 -0.382545 0.194641 0.194639 0.208138 0.204104 0.208136 0.204105 0.185549 0.199137 0.185549 0.199136 0.206476 0.167303 0.206475 0.167304 0.192885 0.212192 0.192884 0.212192 0.203837 0.188872 0.203836 0.188871 0.00000 -9.09538710e-06 7.22716863e-02 -1.76706113e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1837 0.0000 0.1837 -84.0573 -84.1880 -89.4328 -0.0001 2.1917 0.0002 1.8354 1.7047 -3.5401 -0.0001 2.1917 0.0002 0.0024 -13.6792 0.0056 0.0008 -4.0057 0.0019 0.0007 2.0950 0.0016 -2.4169 -2955.4942 -1069.0040 -213.5473 -0.0117 -7.5043 -0.0125 -0.0020 -8.4165 -0.0028 -672.1234 -543.0593 -225.5322 -0.0004 -11.0758 -0.0042 0 -579.1631585 6.057E-9 1.385E-4 1.3645532,1.267418,-2.6319712,-0.0000432,1.6294606,0.000121 C01 [X(C12H22N2)] -0.0000091 0.0722717 -0.0000177 @ 0.000017934 0.000268903 -0.000159538 -0.000014727 0.000267996 0.000156145 -0.000185659 -0.000246443 -0.000093710 0.000182824 -0.000241377 0.000095095 -0.000009262 0.000159020 -0.000110484 0.000008908 0.000156297 0.000111838 -0.000092780 -0.000153654 -0.000279999 0.000090531 -0.000156635 0.000280826 0.000060194 -0.000180100 -0.000172091 -0.000059795 -0.000178094 0.000172688 0.000042011 0.000236365 0.000144868 -0.000039266 0.000235882 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AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000177009 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27751.inp" -scrdir="/scratch/" chk=000177009-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 000177009 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 14 14 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 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 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 2 2 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 (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| 0.000356 0.000137 0.011814 0.003601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.162384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.6877677892 184 424 184 54 54 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 36 36 36 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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900027 0.000000 1.494283 2.509580 0.000000 2.509580 1.494271 1.558314 0.000000 2.483403 3.879500 1.548596 2.562300 0.000000 3.879505 2.483405 2.562298 1.548601 3.068799 0.000000 1.480614 2.470112 2.455701 2.900287 3.813977 4.305960 0.000000 2.470114 1.480607 2.900291 2.455707 4.305966 3.813984 1.529266 0.000000 1.485179 4.295330 2.479778 3.852260 2.911860 5.040605 2.438474 3.792985 0.000000 4.295325 1.485176 3.852258 2.479771 5.040600 2.911867 3.792986 2.438473 5.735307 0.000000 2.934441 5.075867 2.570286 3.947096 1.544647 4.507561 4.329299 5.238285 2.517525 6.379967 0.000000 5.075865 2.934431 3.947090 2.570284 4.507562 1.544644 5.238275 4.329302 6.379966 2.517523 5.999156 0.000000 2.499486 5.246027 2.974370 4.398296 2.533371 5.369283 3.811363 4.964218 1.537746 6.621469 1.542323 6.788616 0.000000 5.246022 2.499475 4.398291 2.974365 5.369282 2.533378 4.964202 3.811351 6.621467 1.537745 6.788616 1.542326 7.342402 0.000000 2.153282 2.775435 1.124965 2.173302 2.188514 2.736589 2.735894 3.317560 2.766561 4.141574 2.858533 4.163200 3.398414 4.497117 0.000000 2.775422 2.153279 2.173292 1.124966 2.736572 2.188514 3.317575 2.735930 4.141560 2.766564 4.163191 2.858542 4.497108 3.398424 3.088573 0.000000 3.439744 4.208204 2.183330 2.811943 1.105060 2.710566 4.627582 4.946104 3.903457 5.208685 2.176623 4.143095 3.488711 5.213107 2.488592 3.100274 0.000000 2.764717 4.109205 2.169165 2.745647 1.108826 3.381950 4.115023 4.415432 3.339614 5.103530 2.180369 4.604339 2.820670 5.529370 3.094582 2.445621 1.787680 0.000000 4.208197 3.439734 2.811935 2.183323 2.710562 1.105059 4.946091 4.627580 5.208682 3.903449 4.143093 2.176622 5.213098 3.488716 3.100298 2.488561 2.073732 2.932390 0.000000 4.109218 2.764741 2.745645 2.169175 3.381941 1.108826 4.415426 4.115033 5.103541 3.339645 4.604327 2.180367 5.529366 2.820691 2.445641 3.094585 2.932392 3.989538 1.787687 0.000000 2.161098 2.743307 2.762460 3.317641 4.189425 4.474627 1.120864 2.168036 2.747555 4.083652 4.577406 5.450915 4.194674 5.074001 2.564345 4.015352 4.863006 4.733600 5.189692 4.302297 0.000000 2.110411 3.426955 3.405195 3.899212 4.591808 5.363009 1.107090 2.168911 2.631584 4.599946 4.893923 6.240538 4.041700 5.900426 3.742112 4.125866 5.513094 4.769592 5.961824 5.519197 1.802499 0.000000 2.743302 2.161098 3.317670 2.762501 4.474666 4.189474 2.168028 1.120863 4.083642 2.747561 5.450951 4.577454 5.074027 4.194691 4.015361 2.564426 5.189738 4.302339 4.863045 4.733645 3.092069 2.467545 0.000000 3.426958 2.110404 3.899207 3.405194 5.363007 4.591803 2.168908 1.107092 4.599944 2.631591 6.240537 4.893916 5.900440 4.041677 4.125833 3.742152 5.961827 5.519202 5.513084 4.769585 2.467554 2.516919 1.802499 0.000000 2.105690 4.839338 3.416668 4.614737 3.915549 5.938275 2.607732 4.012189 1.107134 6.221084 3.487258 7.179072 2.185674 7.280601 3.752083 4.785322 4.953046 4.161656 6.171508 6.050762 3.016687 2.311836 4.179019 4.677936 0.000000 2.160498 4.529577 2.778417 4.212741 3.333074 5.215730 2.741721 4.170717 1.124254 6.013383 2.798233 6.605974 2.179407 6.777951 2.589826 4.751285 4.132283 4.034400 5.447938 5.034790 2.572482 3.043789 4.710517 4.841064 1.795076 0.000000 4.839330 2.105690 4.614736 3.416659 5.938269 3.915561 4.012184 2.607711 6.221083 1.107131 7.179073 3.487258 7.280601 2.185675 4.785340 3.752079 6.171517 6.050744 4.953043 4.161699 4.179045 4.677922 3.016647 2.311823 6.579198 6.424639 0.000000 4.529574 2.160498 4.212738 2.778408 5.215718 3.333067 4.170743 2.741760 6.013384 1.124253 6.605972 2.798220 6.777954 2.179402 4.751295 2.589827 5.447923 5.034771 4.132250 4.034413 4.710550 4.841103 2.572533 3.043853 6.424641 6.477289 1.795072 0.000000 3.363553 5.303679 2.863078 4.302214 2.181620 4.682351 4.563221 5.563818 2.801392 6.654319 1.110140 6.224385 2.177231 6.949121 2.698279 4.766672 2.481542 3.094512 4.395396 4.511644 4.537362 5.191684 5.974969 6.475257 3.817527 2.618001 7.391392 7.049564 0.000000 3.932283 5.996641 3.524543 4.742789 2.186595 5.136750 5.371640 6.209373 3.489269 7.215383 1.106968 6.578212 2.195061 7.532679 3.865758 4.808068 2.523603 2.495077 4.560505 5.307556 5.675859 5.891287 6.315232 7.246008 4.346519 3.818507 8.082088 7.351666 1.781612 0.000000 5.303684 3.363548 4.302216 2.863084 4.682356 2.181617 5.563829 4.563245 6.654324 2.801389 6.224393 1.110143 6.949129 2.177235 4.766688 2.698296 4.395391 4.511661 2.481524 3.094509 5.974954 6.475283 4.537435 5.191707 7.391394 7.049573 3.817520 2.617984 6.626684 6.703016 0.000000 5.996645 3.932275 4.742788 3.524546 5.136761 2.186598 6.209361 5.371640 7.215388 3.489267 6.578219 1.106969 7.532685 2.195061 4.808083 3.865770 4.560519 5.307582 2.523622 2.495071 6.315187 7.246004 5.675906 5.891270 8.082094 7.351677 4.346519 3.818492 6.703016 7.071952 1.781612 0.000000 2.768547 5.463402 3.378987 4.567986 2.819780 5.633022 4.099957 5.076411 2.167954 6.726217 2.182090 6.937859 1.107253 7.533107 4.075604 4.389607 3.831428 2.654964 5.418443 5.993155 4.726903 4.202095 4.938697 6.054301 2.489738 3.092398 7.419736 6.698054 3.093554 2.511693 6.922605 7.740990 0.000000 3.450328 6.239499 3.973938 5.453196 3.503240 6.370149 4.608609 5.893826 2.175988 7.650636 2.195962 7.825811 1.107355 8.366567 4.213634 5.600613 4.341418 3.843469 6.189014 6.431444 4.856066 4.699750 6.045943 6.758426 2.527632 2.481558 8.261157 7.848135 2.496344 2.565895 8.026470 8.530210 1.789891 0.000000 5.463382 2.768524 4.567968 3.378971 5.633014 2.819787 5.076364 4.099913 6.726201 2.167950 6.937848 2.182096 7.533093 1.107254 4.389603 4.075603 5.418455 5.993152 3.831445 2.654987 4.938638 6.054249 4.726887 4.202027 7.419723 6.698037 2.489742 3.092393 6.922586 7.740974 3.093561 2.511703 7.875089 8.489378 0.000000 6.239502 3.450327 5.453196 3.973939 6.370152 3.503242 5.893826 4.608616 7.650642 2.176000 7.825814 2.195960 8.366574 1.107355 5.600624 4.213654 6.189018 6.431454 4.341416 3.843480 6.045934 6.758432 4.856103 4.699752 8.261165 7.848137 2.527644 2.481572 8.026463 8.530206 2.496347 2.565878 8.489402 9.408981 1.789891 0.000000 C12H22N2 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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s2s7;s1;s2;s5;s6;s9s11;s10s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3329630 0.4723571 0.3654596 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= 8256 NPrTT= 40830 LenC2= 7850 LenP2D= 26509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.20D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -578.885245192176 -578.965463493138 -0.080218300962 -579.158975208831 -0.193511715693 -579.159284737095 -0.000309528264 -579.163481113897 -0.004196376802 -579.163535384514 -0.000054270617 -579.163544633416 -0.000009248902 -579.163160431509 0.000384201907 -579.163160984688 -0.000000553179 -579.163160973006 0.000000011682 -579.163161006361 -0.000000033355 -579.163161006581 -0.000000000220 -579.163161006652 -0.000000000071 -579.163161006641 0.000000000011 -579.163161007 14 5.760578659545e+02 -3.328318730811e+03 1.181409936061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 1.24D+02 2.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 6.88D+00 3.65D-01. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 9.78D-03 1.03D-02. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 1.91D-06 1.72D-04. 48 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 1.80D-10 1.24D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 9.11D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.726 0.000 138.342 -0.846 0.000 108.266 220.704 0.000 216.868 -0.233 0.000 204.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2232.800S 2017-09-15T00:38:05.000+02:00 -13.97708 -13.97708 -9.91442 -9.91435 -9.90784 -9.90784 -9.90653 -9.90643 -9.88559 -9.88559 -9.88344 -9.88343 -9.88248 -9.88247 -0.85072 -0.81593 -0.72566 -0.70472 -0.69612 -0.65054 -0.64935 -0.56889 -0.56887 -0.56008 -0.53579 -0.49993 -0.48370 -0.47961 -0.43867 -0.41517 -0.41300 -0.40183 -0.39605 -0.39205 -0.37241 -0.36531 -0.35833 -0.35684 -0.35307 -0.33771 -0.33100 -0.31326 -0.30826 -0.30432 -0.29972 -0.28525 -0.28039 -0.27361 -0.27306 -0.26966 -0.25123 -0.24734 -0.15685 -0.15672 0.08619 0.08736 0.09204 0.09647 0.10805 0.10921 0.11299 0.12023 0.12464 0.13207 0.13307 0.13863 0.14711 0.15154 0.15211 0.16838 0.17143 0.17406 0.17692 0.17908 0.18642 0.19461 0.19465 0.20207 0.20343 0.20462 0.21223 0.21692 0.22075 0.22297 0.23032 0.23773 0.23982 0.24541 0.24653 0.25373 0.25580 0.27855 0.29444 0.30190 0.30533 0.31447 0.33578 0.33680 0.34314 0.35763 0.35800 0.35820 0.36756 0.37283 0.38498 0.38537 0.40110 0.41105 0.42676 0.44071 0.44333 0.45056 0.46661 0.47800 0.48083 0.49001 0.50983 0.52524 0.53373 0.54677 0.54751 0.56344 0.60309 0.60390 0.65727 0.66166 0.67482 0.69373 0.78067 0.80476 0.83480 0.84142 0.84680 0.84822 0.91023 0.93975 0.94127 0.96301 0.96531 0.97963 0.99055 0.99473 1.01023 1.02181 1.03705 1.07046 1.07361 1.10081 1.11604 1.12625 1.14003 1.14734 1.15164 1.17167 1.17450 1.17973 1.19940 1.21014 1.21157 1.24424 1.24847 1.28000 1.32169 1.42185 1.43302 1.45663 1.47784 1.59259 1.60275 1.68943 22.46760 22.54326 22.57583 22.59263 22.60564 22.63299 22.64026 22.68159 22.68642 22.69615 22.70120 22.72934 31.57818 31.58982 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 N N 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 -0.104996 -0.104996 -0.041179 -0.041171 -0.459290 -0.459287 -0.379759 -0.379761 -0.367976 -0.367976 -0.427382 -0.427383 -0.382552 -0.382548 0.194639 0.194637 0.208138 0.204103 0.208136 0.204104 0.185548 0.199136 0.185548 0.199135 0.206477 0.167303 0.206477 0.167305 0.192884 0.212192 0.192883 0.212192 0.203838 0.188872 0.203837 0.188872 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 N N C C C C C C C C C C C C -0.104996 -0.104996 0.153460 0.153466 -0.047049 -0.047047 0.004924 0.004922 0.005805 0.005806 -0.022306 -0.022309 0.010159 0.010161 0.00000 -9.61779848e-06 -7.22676402e-02 1.76931059e-05 1.62725563e+02 -9.77902780e-05 1.38341643e+02 -8.45997260e-01 8.39272124e-05 1.08266023e+02 -8.7601 -0.0001 0.0005 0.0007 15.2678 24.4238 67.5803 80.6243 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