Gaussian 09 GINC-KIMIK2069 CBGUSER 000250610 EM64L-G09RevD.01 10-Feb-2018 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 284.2267999999998 0 1 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17160.inp" -scrdir="/scratch/" chk=000250610.chk nprocshared=4 mem=3GB #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 000250610 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 14 14 12 12 12 12 12 12 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 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 R43 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 3 4 25 17 30 5 6 24 7 9 8 10 11 26 12 27 13 28 14 29 15 31 16 32 15 33 16 34 35 36 18 19 20 21 37 22 38 23 39 23 40 41 1.2086 1.4203 1.5099 1.0378 1.4276 1.0284 1.5206 1.5195 1.1267 1.4042 1.4007 1.4022 1.4023 1.3969 1.0878 1.3979 1.0878 1.3979 1.098 1.3972 1.0926 1.399 1.0883 1.3985 1.0886 1.3979 1.0893 1.3987 1.0891 1.0878 1.0884 1.5041 1.4003 1.3995 1.3977 1.091 1.3982 1.0903 1.3992 1.0891 1.3989 1.0889 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 17 2 2 2 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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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 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 4 4 25 25 3 3 3 25 25 25 2 2 30 30 2 2 6 6 24 24 2 2 5 5 24 24 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 3 3 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 17 30 17 30 5 6 24 5 6 24 1 18 1 18 7 9 7 9 7 9 8 10 8 10 8 10 11 26 11 26 13 28 13 28 12 27 12 27 14 29 14 29 15 31 15 31 16 32 16 32 15 33 15 33 16 34 16 34 13 35 13 35 14 36 14 36 11 35 11 35 12 36 12 36 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 115.6169 -30.1288 -122.6397 91.6147 -74.1277 165.6485 46.2131 165.413 45.1891 -74.2463 14.4695 -169.8353 160.1923 -24.1125 155.4272 -25.6264 -85.8241 93.1223 33.4541 -147.5995 -126.423 53.8676 112.6668 -67.0425 -5.9295 174.3611 179.1878 -0.1136 0.2179 -179.0834 -179.3142 1.595 -0.3821 -179.4729 -179.707 -0.0397 0.0041 179.6713 179.8947 -0.1244 0.1861 -179.833 0.0382 -179.7817 179.3446 -0.4753 -0.1676 179.7964 -179.8378 0.1262 0.2917 -179.8511 179.3832 -0.7596 -0.2135 179.9481 179.8058 -0.0326 -0.1302 -179.9383 179.6896 -0.1185 0.1408 -179.9641 -179.8231 0.072 -0.0349 179.773 -179.8913 -0.0833 0.0503 -179.8449 179.8883 -0.0069 -71.9327 106.2432 112.3727 -69.4514 178.6001 -0.885 0.4285 -179.0566 -178.433 1.1056 -0.2896 179.249 -0.2629 -179.9333 179.2212 -0.4492 -0.0152 179.7373 -179.5528 0.1997 -0.0379 -179.7987 179.6318 -0.1289 0.1781 179.9389 -179.574 0.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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= 15225 NPrTT= 78352 LenC2= 13133 LenP2D= 41469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00358 0.00438 0.00849 0.00892 0.01280 0.01406 0.01469 0.01532 0.01658 0.02022 0.02050 0.02076 0.02085 0.02090 0.02094 0.02099 0.02104 0.02105 0.02106 0.02108 0.02109 0.02109 0.02110 0.02111 0.02113 0.02114 0.02117 0.02117 0.02122 0.02131 0.02133 0.02186 0.02282 0.03281 0.04731 0.05871 0.06192 0.06692 0.12699 0.15117 0.15760 0.15961 0.15976 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16036 0.16070 0.16163 0.18436 0.20868 0.21773 0.21977 0.21991 0.22006 0.22009 0.22037 0.22214 0.23090 0.23410 0.23591 0.23887 0.24209 0.24893 0.25046 0.26857 0.29468 0.30753 0.31066 0.31305 0.33642 0.34492 0.34538 0.34707 0.34878 0.34897 0.34916 0.34928 0.34944 0.34981 0.35004 0.35029 0.35050 0.35072 0.35211 0.35556 0.36991 0.38818 0.41476 0.41592 0.41684 0.41715 0.41797 0.42026 0.42209 0.43239 0.43275 0.45239 0.45439 0.45609 0.45692 0.45784 0.45813 0.45918 0.45985 0.46111 0.46408 0.47878 0.53244 0.85578 RFO step: Lambda=-5.92258949D-09. 1 2 0.00066968 0.00000026 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.39027 2.66183 2.80580 1.94310 2.64418 1.94343 2.90418 2.90117 2.11595 2.67673 2.67622 2.67480 2.68093 2.66908 2.07506 2.67204 2.07394 2.66994 2.07116 2.66706 2.06945 2.67328 2.07129 2.67086 2.07077 2.67241 2.07108 2.67480 2.07082 2.07124 2.07074 2.85370 2.68039 2.68399 2.66420 2.06890 2.66994 2.07251 2.67515 2.07013 2.67158 2.07041 2.07056 2.02016 1.96428 1.97908 2.12471 2.07530 2.07376 1.95114 1.87351 1.93769 1.95751 1.87363 1.86941 2.07832 2.12144 2.08270 2.10382 2.09830 2.08103 2.10534 2.08913 2.08868 2.10397 2.08802 2.09120 2.09477 2.08114 2.10681 2.09873 2.08165 2.10281 2.09315 2.09385 2.09618 2.09439 2.09337 2.09542 2.10366 2.08547 2.09405 2.09958 2.09031 2.09327 2.08669 2.09698 2.09949 2.08862 2.09701 2.09756 2.15564 2.13281 1.99474 2.04695 2.15464 2.08126 2.10169 2.06290 2.11857 2.09901 2.10536 2.07778 2.09664 2.09227 2.09427 2.09685 2.09133 2.09493 2.09062 2.09714 2.09535 2.16970 -0.82309 -1.79837 1.49202 -1.16023 2.96932 0.93153 2.81470 0.66107 -1.37672 -0.01351 3.12888 2.97941 -0.16138 2.69160 -0.49130 -1.48622 1.61407 0.56261 -2.62029 -2.20720 0.94254 1.92628 -1.20717 -0.12507 3.02467 3.08881 -0.04340 -0.01240 3.13857 -3.09238 0.08180 0.00780 -3.10120 -3.12575 0.01361 0.00778 -3.13604 3.13391 -0.00635 0.00035 -3.13990 0.00683 -3.13827 3.13905 -0.00606 -0.00873 3.13681 3.13511 -0.00255 0.00232 -3.13390 3.11084 -0.02538 -0.00756 3.14109 3.13268 -0.00186 0.00337 3.13819 -3.13471 0.00011 0.00147 -3.14001 3.13912 -0.00236 -0.00794 3.14044 3.12825 -0.00656 0.00664 -3.13507 3.14116 -0.00054 -0.45859 2.65485 2.68222 -0.48753 3.13981 0.00559 0.02515 -3.10907 -3.13354 -0.04120 -0.02063 3.07172 -0.01041 3.13406 3.12357 -0.01514 0.00139 3.12965 -3.09172 0.03654 -0.00908 -3.13784 3.12964 0.00087 0.01355 -3.14086 -3.11468 0.01410 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 2.39025 2.66168 2.80576 1.94308 2.64420 1.94344 2.90419 2.90119 2.11594 2.67673 2.67621 2.67480 2.68094 2.66908 2.07506 2.67203 2.07394 2.66994 2.07115 2.66706 2.06945 2.67328 2.07129 2.67087 2.07077 2.67241 2.07108 2.67480 2.07082 2.07124 2.07074 2.85370 2.68040 2.68399 2.66421 2.06890 2.66992 2.07252 2.67514 2.07013 2.67160 2.07041 2.07056 2.02030 1.96440 1.97912 2.12476 2.07540 2.07364 1.95116 1.87356 1.93770 1.95746 1.87360 1.86941 2.07832 2.12144 2.08270 2.10381 2.09831 2.08103 2.10534 2.08913 2.08868 2.10397 2.08801 2.09120 2.09477 2.08115 2.10680 2.09873 2.08164 2.10282 2.09314 2.09385 2.09618 2.09439 2.09337 2.09542 2.10366 2.08546 2.09405 2.09959 2.09030 2.09328 2.08669 2.09699 2.09949 2.08861 2.09700 2.09757 2.15566 2.13284 1.99468 2.04691 2.15468 2.08126 2.10170 2.06291 2.11855 2.09901 2.10537 2.07777 2.09664 2.09226 2.09429 2.09685 2.09134 2.09492 2.09062 2.09716 2.09533 2.16959 -0.82344 -1.79815 1.49201 -1.15994 2.96964 0.93181 2.81461 0.66101 -1.37682 -0.01349 3.12894 2.97968 -0.16108 2.69129 -0.49161 -1.48650 1.61378 0.56228 -2.62062 -2.20808 0.94176 1.92537 -1.20798 -0.12591 3.02393 3.08876 -0.04343 -0.01245 3.13854 -3.09237 0.08186 0.00781 -3.10114 -3.12559 0.01376 0.00784 -3.13599 3.13377 -0.00650 0.00031 -3.13996 0.00689 -3.13825 3.13909 -0.00605 -0.00876 3.13680 3.13508 -0.00255 0.00234 -3.13388 3.11081 -0.02541 -0.00755 3.14109 3.13270 -0.00184 0.00334 3.13815 -3.13470 0.00011 0.00147 -3.14001 3.13909 -0.00238 -0.00795 3.14043 3.12824 -0.00656 0.00665 -3.13506 3.14118 -0.00052 -0.45879 2.65462 2.68197 -0.48779 3.13984 0.00558 0.02519 -3.10907 -3.13354 -0.04120 -0.02065 3.07170 -0.01044 3.13404 3.12359 -0.01512 0.00139 3.12966 -3.09174 0.03654 -0.00908 -3.13782 3.12963 0.00088 0.01357 -3.14085 -3.11468 0.01409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.003595 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 3 4 25 17 30 5 6 24 7 9 8 10 11 26 12 27 13 28 14 29 15 31 16 32 15 33 16 34 35 36 18 19 20 21 37 22 38 23 39 23 40 41 1.2649 1.4086 1.4848 1.0282 1.3992 1.0284 1.5368 1.5352 1.1197 1.4165 1.4162 1.4154 1.4187 1.4124 1.0981 1.414 1.0975 1.4129 1.096 1.4113 1.0951 1.4146 1.0961 1.4134 1.0958 1.4142 1.096 1.4154 1.0958 1.0961 1.0958 1.5101 1.4184 1.4203 1.4098 1.0948 1.4129 1.0967 1.4156 1.0955 1.4137 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 17 2 2 2 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 25 25 17 30 30 5 6 24 6 24 24 7 9 9 8 10 10 11 26 26 12 27 27 13 28 28 14 29 29 15 31 31 16 32 32 15 33 33 16 34 34 13 35 35 14 36 36 3 18 18 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 115.7466 112.5448 113.3928 121.7369 118.9061 118.8176 111.7919 107.3444 111.0213 112.1573 107.3513 107.1091 119.0789 121.5497 119.3297 120.54 120.2239 119.2345 120.6272 119.6984 119.6723 120.5483 119.6345 119.817 120.0214 119.2405 120.7114 120.2482 119.2697 120.482 119.9284 119.9689 120.1024 119.9995 119.9412 120.0589 120.5308 119.4884 119.98 120.2973 119.7657 119.9357 119.5585 120.1483 120.2921 119.6691 120.1495 120.1814 123.509 122.201 114.29 117.2814 123.4517 119.2476 120.4179 118.1954 121.3854 120.2645 120.6285 119.0479 120.1287 119.8785 119.9926 120.1404 119.8246 120.0305 119.7838 120.1576 120.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 25 25 3 3 3 25 25 25 2 2 30 30 2 2 6 6 24 24 2 2 5 5 24 24 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 3 3 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 17 30 17 30 5 6 24 5 6 24 1 18 1 18 7 9 7 9 7 9 8 10 8 10 8 10 11 26 11 26 13 28 13 28 12 27 12 27 14 29 14 29 15 31 15 31 16 32 16 32 15 33 15 33 16 34 16 34 13 35 13 35 14 36 14 36 11 35 11 35 12 36 12 36 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 124.3149 -47.1598 -103.039 85.4863 -66.4765 170.1296 53.373 161.2703 37.8763 -78.8802 -0.7741 179.2715 170.7079 -9.2465 154.2176 -28.1493 -85.1539 92.4792 32.2352 -150.1318 -126.4631 54.0034 110.3676 -69.1659 -7.166 173.3006 176.9757 -2.4866 -0.7107 179.827 -177.1803 4.6868 0.447 -177.6859 -179.092 0.7799 0.446 -179.682 179.5596 -0.3636 0.0201 -179.9031 0.3916 -179.8096 179.8541 -0.3471 -0.5 179.7258 179.6283 -0.1459 0.1329 -179.559 178.2379 -1.454 -0.4331 179.971 179.4891 -0.1068 0.1929 179.805 -179.6056 0.0065 0.0844 -179.9094 179.8584 -0.1354 -0.4548 179.9337 179.2356 -0.3759 0.3802 -179.626 179.9754 -0.0308 -26.275 152.1117 153.68 -27.9332 179.8981 0.3205 1.4408 -178.1368 -179.5386 -2.3604 -1.182 175.9963 -0.5962 179.5685 178.9677 -0.8676 0.0799 179.316 -177.1427 2.0934 -0.52 -179.785 179.3151 0.0501 0.7764 -179.9578 -178.4581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760687 0.000000 2.332882 1.420283 0.000000 3.882259 1.509854 2.448694 0.000000 3.847931 2.497623 3.091199 1.520624 0.000000 4.917972 2.442296 3.722454 1.519461 2.489102 0.000000 5.085560 3.758697 4.177217 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0.51890 0.24726 0.51869 0.24734 -0.5118 -0.8735 3.9505 4.0781 -119.2812 -127.4851 -129.4243 -5.8912 4.8629 5.7711 6.1157 -2.0882 -4.0274 -5.8912 4.8629 5.7711 22.9070 -20.0294 -6.5242 17.4876 23.7293 43.7305 -26.0334 -5.9285 -3.1142 29.7611 -7834.1011 -2025.8676 -991.6358 -180.8130 63.7375 135.1687 -190.8576 -160.5696 -206.6243 -1783.1798 -1579.0832 -518.2959 -57.5220 -17.4551 5.3004 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 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842135 0.000000 2.347756 1.408581 0.000000 3.982510 1.484765 2.450636 0.000000 3.996705 2.502109 3.051982 1.536824 0.000000 4.983167 2.433220 3.734326 1.535235 2.549208 0.000000 5.270053 3.770326 4.167463 2.546402 1.416465 3.334759 0.000000 6.302551 3.580892 4.765080 2.562973 3.570984 1.415442 3.919606 0.000000 3.299443 2.902847 3.291779 2.577794 1.416194 3.433398 2.444827 4.672782 0.000000 4.951565 2.952288 4.339590 2.561712 3.207901 1.418689 4.169093 2.444909 3.564348 0.000000 5.880029 4.930763 5.193203 3.853917 2.457589 4.575082 1.412417 5.186842 2.829827 5.174791 0.000000 7.364695 4.742776 6.023144 3.865731 4.765998 2.457097 5.073937 1.413985 5.719924 2.827076 6.210047 0.000000 4.199664 4.299508 4.514888 3.870485 2.450305 4.645690 2.816958 5.776061 1.412870 4.700631 2.444360 6.748366 0.000000 6.241897 4.281170 5.686189 3.860691 4.499297 2.453944 5.270190 2.820977 4.855678 1.411346 6.202722 2.445720 5.855403 0.000000 5.433672 5.146982 5.340783 4.375452 2.839843 5.119239 2.447418 5.996801 2.454819 5.400586 1.414638 6.965734 1.414180 6.462220 0.000000 7.341412 5.027658 6.413437 4.375283 5.147550 2.840098 5.656188 2.448545 5.798726 2.451732 6.663064 1.413358 6.785494 1.415445 7.174044 0.000000 1.264879 2.452647 1.399238 3.575022 3.761488 4.809653 4.916237 5.987048 3.467021 5.128949 5.669448 7.186169 4.464840 6.482597 5.482571 7.400971 0.000000 2.432310 3.775236 2.444731 4.763690 4.854838 6.122849 5.781030 7.189305 4.615694 6.583147 6.413799 8.461032 5.380118 7.946601 6.240031 8.796292 1.510115 0.000000 2.889341 4.909597 3.685480 5.822229 5.611071 7.184637 6.461779 8.335319 5.083367 7.517575 6.824835 9.594571 5.530119 8.888354 6.404332 9.842699 2.501178 1.418403 0.000000 3.687219 4.318866 2.930751 5.239959 5.570822 6.602777 6.358263 7.467346 5.637700 7.263736 7.119252 8.771038 6.477292 8.592041 7.176721 9.274751 2.581148 1.420309 2.449025 0.000000 4.284869 6.174652 4.862744 7.037511 6.816882 8.452898 7.524515 9.533185 6.363487 8.871767 7.812575 10.832495 6.694338 10.250255 7.427069 11.158246 3.810523 2.454469 1.409834 2.826413 0.000000 4.859865 5.719511 4.322193 6.568275 6.788352 7.968315 7.441017 8.788813 6.818261 8.661152 8.076178 10.114531 7.499624 9.997747 8.107031 10.664366 3.865459 2.456873 2.825563 1.412872 2.447631 0.000000 5.103206 6.517407 5.121438 7.361011 7.334428 8.800034 7.964565 9.737222 7.130882 9.382312 8.388006 11.069337 7.593875 10.752991 8.217127 11.533074 4.347211 2.838570 2.448508 2.449648 1.415626 1.413741 0.000000 4.686514 2.156623 2.713180 1.119713 2.154524 2.149919 2.643076 2.592110 3.414249 3.450195 4.037196 4.003761 4.575019 4.602159 4.829928 4.826634 4.008032 4.940433 6.091618 5.133561 7.169997 6.380948 7.296446 0.000000 3.381853 1.028244 2.037647 2.115209 3.398047 2.525981 4.613518 3.490750 3.836862 2.932927 5.842203 4.496911 5.247354 4.070228 6.108103 4.736866 3.045268 4.309863 5.525281 4.683448 6.755782 6.089416 6.998102 2.620704 0.000000 6.003819 4.107224 4.529056 2.735687 2.180210 3.369565 1.098073 3.557716 3.440089 4.455969 2.176289 4.726343 3.915028 5.435867 3.440622 5.552127 5.490151 6.283971 7.101536 6.645241 8.095900 7.704316 8.367187 2.421123 4.813623 0.000000 6.657518 3.870243 4.822754 2.762926 3.763258 2.178110 3.856193 1.097481 5.048434 3.439785 5.172335 2.178772 6.111399 3.918447 6.169423 3.441695 6.143460 7.178283 8.371482 7.281918 9.469565 8.526397 9.540304 2.323600 3.842901 3.227640 0.000000 2.428184 2.549228 2.953863 2.779756 2.173299 3.548731 3.434791 4.922104 1.096009 3.416390 3.925456 5.906565 2.186123 4.722842 3.450779 5.827450 2.889546 4.201075 4.671082 5.330433 6.038128 6.564516 6.865830 3.751088 3.381514 4.340950 5.412597 0.000000 4.156001 2.765818 4.041090 2.752081 3.117479 2.175114 4.285141 3.434549 3.032601 1.095105 5.139827 3.922155 4.152446 2.181556 5.087002 3.446490 4.554974 6.052573 6.853881 6.901724 8.243585 8.286383 8.880971 3.814877 2.896032 4.807472 4.340568 2.634038 0.000000 3.244203 2.107649 1.028417 2.732689 3.362786 4.102338 4.201391 4.901242 3.879068 4.962357 5.268961 6.237455 5.009673 6.279733 5.616197 6.830688 2.098278 2.566950 3.884894 2.588514 4.853152 3.897899 4.860608 2.560537 2.620587 4.366890 4.724764 3.769572 4.830907 0.000000 6.931060 5.894054 6.122690 4.723203 3.448578 5.362150 2.177837 5.756501 3.925893 6.043302 1.096078 6.715889 3.439702 6.966928 2.181270 7.270078 6.649335 7.286136 7.673979 7.890330 8.559551 8.759470 9.064862 4.728956 6.776243 2.503540 5.612939 5.021463 6.114483 6.078367 0.000000 8.368849 5.667073 6.878457 4.740460 5.639668 3.447709 5.766791 2.178723 6.689758 3.922875 6.884699 1.095804 7.674797 3.440330 7.764816 2.179423 8.107587 9.316734 10.492416 9.516069 11.686216 10.822569 11.838385 4.680048 5.386310 5.250500 2.506617 6.940374 5.017945 6.979070 7.258837 0.000000 4.230824 4.937804 5.075688 4.748374 3.440001 5.471834 3.912877 6.683166 2.172971 5.313532 3.438826 7.587272 1.095970 6.414649 2.179454 7.473219 4.741243 5.600393 5.512521 6.832701 6.659141 7.790450 7.715076 5.532346 5.847825 5.010948 7.098032 2.512247 4.593738 5.673380 4.347672 8.556477 0.000000 6.551398 4.973743 6.351068 4.734951 5.237064 3.444920 6.072217 3.916802 5.340582 2.174480 6.873208 3.439189 6.237668 1.095829 6.948364 2.179999 6.977146 8.476444 9.324402 9.224366 10.715083 10.631087 11.311366 5.574520 4.747907 6.355324 5.014272 5.081705 2.510897 7.048851 7.667810 4.346833 6.636366 0.000000 6.249707 6.213707 6.344129 5.471383 3.935896 6.174744 3.441625 7.016935 3.447939 6.384572 2.181741 7.924636 2.182870 7.374029 1.096053 8.088207 6.364414 7.012577 6.999898 7.982171 7.925916 8.809855 8.782122 5.903979 7.180673 4.346544 7.183750 4.357580 6.035129 6.607813 2.514854 8.695272 2.514703 7.786987 0.000000 8.332085 6.087929 7.479330 5.471055 6.206308 3.935883 6.659310 3.442485 6.808219 3.444457 7.598915 2.180382 7.731391 2.182603 8.093397 1.095788 8.443894 9.853052 10.892930 10.330275 12.218553 11.723373 12.600604 5.900578 5.740644 6.530142 4.347641 6.819606 4.352555 7.904926 8.151300 2.512605 8.374740 2.513191 8.957304 0.000000 2.562707 4.982515 3.965978 5.865049 5.476582 7.142447 6.379719 8.392364 4.693004 7.300415 6.606729 9.590116 4.989728 8.646231 5.979614 9.705139 2.654805 2.162845 1.094813 3.431022 2.189506 3.919989 3.449648 6.309545 5.655199 7.154068 8.547836 4.209295 6.522958 4.382142 7.504431 10.546288 4.787423 8.982136 6.502520 10.731173 0.000000 4.015086 3.950491 2.684560 4.854506 5.461325 6.122431 6.251025 6.847890 5.756948 6.881015 7.190450 8.126114 6.759445 8.147164 7.421570 8.708012 2.829571 2.192551 3.448525 1.096727 3.922070 2.168811 3.435958 4.618568 4.143953 6.389498 6.602906 5.469346 6.659802 2.155869 7.945847 8.805413 7.239059 8.843053 8.314855 9.744374 4.341399 0.000000 4.948606 7.068712 5.811821 7.898436 7.534282 9.303108 8.198820 10.430720 6.940899 9.646477 8.329662 11.717847 7.087720 11.021034 7.804234 11.988096 4.674944 3.445378 2.174034 3.921869 1.095465 3.440724 2.180473 8.089013 7.688580 8.841048 10.401463 6.623634 8.950909 5.864061 9.048650 12.597932 6.909767 11.428522 8.173537 13.041629 2.525810 5.017386 0.000000 5.814158 6.352692 4.996610 7.147583 7.492933 8.511599 8.069034 9.199164 7.673092 9.300817 8.772400 10.518397 8.403265 10.601106 8.932196 11.161923 4.753567 3.447943 3.921028 2.176310 3.441323 1.095614 2.179307 6.819022 6.625365 8.203356 8.837997 7.461713 9.020693 4.423002 9.391028 11.145985 8.766114 11.287582 9.654960 12.208098 5.015309 2.490535 4.347262 0.000000 6.174449 7.594739 6.193195 8.405089 8.352447 9.857358 8.906110 10.759397 8.158329 10.468330 9.270121 12.103630 8.547261 11.840257 9.102351 12.601356 5.442749 3.934261 3.441464 3.442243 2.182432 2.179629 1.095692 8.286757 8.063376 9.278413 10.514881 7.926569 9.974200 5.874449 9.883929 12.846862 8.642626 12.406059 9.602653 13.670968 4.358776 4.337962 2.513689 2.510838 0.000000 0.4399459 0.1365379 0.1194499 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= 254 254 254 254 254 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 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= 15225 NPrTT= 78352 LenC2= 13003 LenP2D= 40844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 253 253 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.969767220412 -955.948345327776 0.021421892636 -956.194214757785 -0.245869430008 -956.268267633969 -0.074052876185 -956.338373829343 -0.070106195374 -956.340492297626 -0.002118468283 -956.340987127252 -0.000494829626 -956.341053291363 -0.000066164111 -956.341058682140 -0.000005390777 -956.341197459869 -0.000138777729 -956.341205869123 -0.000008409253 -956.341202813980 0.000003055142 -956.341206413326 -0.000003599346 -956.341206511396 -0.000000098070 -956.341206512526 -0.000000001130 -956.341206512728 -0.000000000202 -956.341206512737 -0.000000000009 -956.341206512762 -0.000000000025 -956.341206513 18 9.523872964424e+02 -5.735487244102e+03 2.071609327909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01372481e-01 -3.43645035e-01 1.55422787e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 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 -0.014107901 0.008904789 -0.069506606 -0.013534065 0.007624570 0.016962653 0.004960946 -0.011002989 -0.017710499 0.006248322 0.006845014 -0.004566729 0.003288143 0.004220769 0.008663964 0.009000686 -0.001131308 0.008724727 -0.000608738 -0.000131407 0.002657585 0.000335751 -0.000828050 0.003366051 0.002390384 0.011997883 -0.008407237 0.005996252 0.000888236 -0.009216729 -0.003218536 -0.009026142 0.004655292 -0.007394520 -0.000650867 0.007920545 0.002653372 0.000304464 -0.008696044 -0.001348412 0.002905657 -0.009098099 0.001647877 -0.009142811 -0.005126749 -0.010384480 0.002747646 -0.000497182 0.012285245 -0.001962561 0.074027385 -0.011274331 0.000442191 -0.004465451 -0.001794360 -0.007219546 -0.005214823 -0.002509811 0.007767101 0.004143847 0.003336452 -0.009553631 -0.002139912 0.005726057 0.007060352 0.004790557 0.010523937 -0.002556952 0.004261514 -0.002097948 0.002210243 -0.004647024 -0.002410854 -0.003651797 -0.004529678 -0.001787223 0.000662783 0.006349653 0.003128248 -0.001532634 0.005176412 -0.000122427 -0.001171607 0.002767457 0.001052861 0.000015401 -0.000796073 0.003764608 0.002448916 0.003106208 -0.001041028 -0.004795372 0.002281457 -0.003377380 0.000015279 0.003746232 0.001720223 0.000092840 -0.004062440 -0.001518732 0.001365974 -0.003983789 0.001008323 -0.004976385 -0.002539026 -0.004873624 0.001394617 -0.000467806 -0.002305101 -0.001644330 -0.001647914 -0.001628254 0.003095890 0.000491316 0.001680048 -0.004100242 -0.000507112 0.002646436 0.003069994 0.002198443 0.003943554 -0.001001978 0.001535623 0.074027385 0.010740784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.357967574956 -956.357983753991 -0.000016179034 -956.357983684228 0.000000069762 -956.357983830490 -0.000000146262 -956.357983843590 -0.000000013100 -956.357983848593 -0.000000005002 -956.357983848805 -0.000000000212 -956.357983848817 -0.000000000012 -956.357983849 8 9.514088020247e+02 -5.676849434525e+03 2.042929467786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.730264 -14.052241 -14.029244 -10.000855 -9.951135 -9.925273 -9.921154 -9.920184 -9.917627 -9.917281 -9.914432 -9.911919 -9.910912 -9.910405 -9.909429 -9.908556 -9.908277 -9.904964 -9.900473 -9.899784 -9.898619 -9.896431 -9.889087 -0.952003 -0.902163 -0.795876 -0.785362 -0.769693 -0.756309 -0.704740 -0.684879 -0.681532 -0.677035 -0.670755 -0.665146 -0.610814 -0.576137 -0.555543 -0.551344 -0.541505 -0.536808 -0.530892 -0.518617 -0.500938 -0.477941 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0.398566 0.400635 0.407021 0.408558 0.414069 0.419949 0.421835 0.424051 0.429562 0.432746 0.441854 0.446517 0.453487 0.467431 0.474473 0.478729 0.484578 0.489370 0.502679 0.504357 0.519155 0.525419 0.539801 0.550758 0.571269 0.578074 0.595031 0.601402 0.607320 0.616169 0.619286 0.621403 0.627094 0.635377 0.644923 0.649096 0.657550 0.674558 0.676534 0.685609 0.695257 0.709511 0.724473 0.740246 0.758113 0.781933 0.793384 0.802579 0.829367 0.840499 0.867524 0.873644 0.889216 0.900292 0.909522 0.912085 0.923264 0.932404 0.934613 0.943623 0.951628 0.955662 0.979328 0.999610 1.010189 1.035494 1.045733 1.052306 1.066850 1.077497 1.089313 1.116885 1.125618 1.136249 1.142605 1.166113 1.175032 1.191086 1.214710 1.244291 1.252324 1.296208 1.306674 1.315394 1.372307 1.376682 1.399103 1.477888 1.486306 1.529278 1.547610 1.749713 22.266720 22.294390 22.384539 22.495551 22.533762 22.546056 22.555607 22.566484 22.573883 22.582884 22.638361 22.651834 22.665976 22.671250 22.677919 22.684331 22.702600 22.765605 22.771753 22.802864 31.451080 31.512941 41.584691 29.117255 22.046619 22.048814 15.956901 15.957489 15.953990 15.954972 15.954729 15.955925 15.956232 15.955837 15.954536 15.954807 15.955837 15.956203 15.954824 15.955760 15.954344 15.955812 15.954858 15.956194 15.955709 15.953942 2.283911 2.278179 1.618350 1.503796 1.515461 1.709425 1.618401 1.631481 1.698742 1.619271 1.635057 1.610383 1.636790 1.638812 1.451557 1.429762 1.497339 1.471781 1.579680 1.489187 1.316155 1.168755 1.167980 1.105190 1.278996 1.449916 1.343039 1.391291 1.367603 1.357560 1.404465 1.311224 1.226029 1.198286 1.308331 1.376694 1.263101 1.312233 2.076876 1.070494 1.143552 1.456612 1.197436 1.401470 1.313853 1.328002 1.441283 1.390229 1.465202 1.232024 1.552738 1.202424 1.275742 1.145562 1.247762 2.353798 1.823538 1.661512 1.448578 1.377137 1.351144 1.403649 1.463232 1.940576 1.465086 1.755862 1.464871 1.481153 1.352529 1.532214 1.304592 1.220370 1.539208 1.519560 1.167779 1.144444 1.216120 1.150839 1.196132 1.290854 1.836919 1.354501 1.372183 1.296986 1.453181 1.443500 1.839138 1.324383 1.495761 1.488219 1.109409 1.296072 1.143324 1.056795 1.108198 1.313080 1.375249 1.530949 1.267437 1.308804 1.264135 1.419654 1.525049 1.473404 1.318764 1.598866 1.600900 1.373272 1.449225 1.847770 1.466310 1.429197 1.438757 1.715655 1.872222 1.752016 1.640485 1.650081 1.813816 1.747592 1.595187 1.592453 1.547072 1.907609 1.799635 1.715917 1.821568 1.774468 1.975197 1.853073 1.761142 1.982474 1.749210 1.831847 1.809765 1.910762 1.987662 1.974094 1.936947 2.257175 2.079320 2.048985 1.857968 1.727031 1.846998 1.953941 1.973507 2.221944 2.220747 2.542460 2.119743 1.703344 2.249540 2.002942 2.169682 2.366333 2.066176 2.710257 3.024588 2.785469 2.925158 2.292136 2.133656 2.045243 1.910529 1.912196 2.190336 2.491309 2.512031 2.692785 2.780095 2.350149 2.226802 2.448233 2.468134 2.493158 2.616346 2.567041 2.792933 2.662766 2.812989 2.866349 2.985866 2.830673 2.925613 2.938044 2.916182 2.920623 2.901911 2.840976 2.942989 2.977095 2.961523 3.072783 2.981604 2.946610 2.794667 2.923601 2.842493 2.759604 2.715878 2.745580 2.757611 2.551284 2.612781 2.656086 2.836059 2.756001 2.654452 2.786126 2.724253 2.883759 2.876197 2.822562 3.671878 2.905256 3.064123 3.019611 3.488336 5.182597 57.412131 57.410573 57.405385 57.409272 57.412293 57.406155 57.406019 57.406194 57.405508 57.401412 57.399675 57.389369 57.394273 57.396912 57.387362 57.397546 57.398586 57.380996 57.382642 57.385408 80.093634 80.049603 105.842953 9.514088020247D+02 PT7658.400S 2018-02-10T09:41:20.000+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 N N C C C C C C 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 -0.186581 -0.303770 -0.389714 -0.436460 0.501414 0.478754 -0.431999 -0.472341 -0.361678 -0.342242 -0.232798 -0.224610 -0.272704 -0.236357 -0.250260 -0.245264 0.143288 0.278781 -0.390645 -0.384728 -0.220185 -0.219588 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1.11688 1.12562 1.13625 1.14260 1.16611 1.17503 1.19109 1.21471 1.24429 1.25232 1.29621 1.30667 1.31539 1.37231 1.37668 1.39910 1.47789 1.48631 1.52928 1.54761 1.74971 22.26672 22.29439 22.38454 22.49555 22.53376 22.54606 22.55561 22.56648 22.57388 22.58288 22.63836 22.65183 22.66598 22.67125 22.67792 22.68433 22.70260 22.76560 22.77175 22.80286 31.45108 31.51294 41.58469 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73026 -14.05224 -14.02924 -10.00086 -9.95114 -9.92527 -9.92115 -9.92018 -9.91763 -9.91728 -9.91443 -9.91192 -9.91091 -9.91041 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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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 1.13252 0.85917 0.97297 0.86301 1.30891 1.03051 1.03710 0.44338 0.38293 0.22821 1.15934 0.83097 0.83214 0.78664 0.80967 0.95253 1.26806 0.06915 0.15483 0.45742 1.15918 0.83115 0.82420 0.72315 0.89501 1.20542 0.98535 0.11999 0.47064 0.19907 1.17434 0.81391 0.72402 0.73023 0.84202 0.84544 0.91541 0.05669 0.07282 0.19889 1.17441 0.81394 0.75591 0.39128 0.79628 0.88944 0.89500 0.15180 -0.17252 -0.19320 1.17440 0.81392 0.75387 0.40579 0.88131 0.78449 0.91651 -0.12095 0.18495 -0.25270 1.17438 0.81405 0.75006 0.55722 0.79019 0.91666 0.90918 0.23771 0.05114 0.22615 1.17439 0.81405 0.75124 0.56009 0.90585 0.78430 0.92243 0.09799 0.24024 0.20745 1.17438 0.81398 0.75319 0.56830 0.77655 0.95146 0.88831 0.20301 0.11946 0.11083 1.17438 0.81400 0.75305 0.55791 0.91745 0.77333 0.92253 0.09604 0.19598 0.14488 1.17442 0.81415 0.75502 0.52305 0.78128 0.92725 0.89578 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0215 -0.0573 4.1699 4.1704 -115.5624 -132.1974 -124.9872 -6.6176 3.2887 6.7607 8.6866 -7.9484 -0.7382 -6.6176 3.2887 6.7607 62.3481 -21.2599 5.5872 -15.5732 23.2474 25.8224 -4.7825 0.6287 -6.4978 33.4844 -8045.4178 -2134.1192 -1050.4329 -332.6486 -41.7258 88.8980 -185.7310 -79.1744 -164.8808 -2010.8737 -1563.9364 -539.3039 -36.2570 -26.0914 -3.4270 0 -956.3579838 8.845E-9 8.38E-6 6.458279,-5.9094499,-0.5488291,-4.9199904,2.4450902,5.0264076 C01 [X(C20H18N2O1)] 0.0084591 -0.022526 1.6405811 @ 0.000001819 0.000003483 0.000015828 0.000030818 -0.000009308 0.000034416 -0.000047829 0.000004781 -0.000014484 0.000004899 0.000009527 -0.000010083 0.000000229 -0.000001196 -0.000004877 -0.000002500 -0.000002933 0.000006621 0.000002173 -0.000006836 -0.000003621 -0.000003710 -0.000000877 0.000000395 -0.000005516 0.000004818 0.000001580 -0.000000850 0.000003511 0.000002532 -0.000002866 0.000003798 -0.000003743 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0.000004523 -0.000002652 0.000001736 -0.000005538 0.000001703 -0.000005676 0.000000504 -0.000000639 -0.000001642 -0.000000419 284.2267999999998 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000250610 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18020.inp" -scrdir="/scratch/" chk=000250610-Freq.chk nprocshared=4 mem=3GB #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 000250610 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 14 14 12 12 12 12 12 12 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 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000037 0.029720 0.008665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.1531882347 266 624 266 80 80 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 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842135 0.000000 2.347756 1.408581 0.000000 3.982511 1.484765 2.450635 0.000000 3.996706 2.502110 3.051982 1.536824 0.000000 4.983167 2.433220 3.734326 1.535235 2.549208 0.000000 5.270054 3.770326 4.167463 2.546402 1.416465 3.334758 0.000000 6.302551 3.580891 4.765079 2.562973 3.570985 1.415441 3.919606 0.000000 3.299443 2.902847 3.291779 2.577795 1.416194 3.433398 2.444827 4.672782 0.000000 4.951565 2.952288 4.339590 2.561713 3.207902 1.418689 4.169093 2.444908 3.564348 0.000000 5.880030 4.930763 5.193202 3.853917 2.457589 4.575081 1.412417 5.186841 2.829826 5.174791 0.000000 7.364696 4.742777 6.023144 3.865732 4.765999 2.457098 5.073937 1.413986 5.719925 2.827076 6.210047 0.000000 4.199664 4.299507 4.514887 3.870485 2.450305 4.645690 2.816958 5.776061 1.412869 4.700630 2.444361 6.748367 0.000000 6.241897 4.281170 5.686189 3.860692 4.499298 2.453945 5.270190 2.820977 4.855678 1.411346 6.202722 2.445721 5.855403 0.000000 5.433673 5.146982 5.340783 4.375453 2.839843 5.119239 2.447418 5.996801 2.454819 5.400587 1.414638 6.965734 1.414181 6.462220 0.000000 7.341413 5.027658 6.413437 4.375284 5.147551 2.840099 5.656188 2.448545 5.798726 2.451732 6.663064 1.413358 6.785494 1.415445 7.174044 0.000000 1.264879 2.452646 1.399237 3.575022 3.761488 4.809653 4.916237 5.987047 3.467020 5.128949 5.669448 7.186169 4.464840 6.482597 5.482571 7.400971 0.000000 2.432311 3.775236 2.444730 4.763690 4.854838 6.122849 5.781030 7.189305 4.615694 6.583147 6.413799 8.461032 5.380118 7.946601 6.240031 8.796292 1.510115 0.000000 2.889341 4.909597 3.685480 5.822229 5.611071 7.184637 6.461779 8.335319 5.083367 7.517576 6.824835 9.594572 5.530119 8.888354 6.404332 9.842700 2.501179 1.418404 0.000000 3.687219 4.318866 2.930752 5.239959 5.570822 6.602777 6.358263 7.467346 5.637700 7.263736 7.119252 8.771038 6.477292 8.592042 7.176721 9.274752 2.581148 1.420308 2.449025 0.000000 4.284868 6.174652 4.862744 7.037511 6.816882 8.452898 7.524515 9.533184 6.363487 8.871766 7.812575 10.832496 6.694338 10.250255 7.427069 11.158246 3.810523 2.454470 1.409834 2.826413 0.000000 4.859866 5.719511 4.322194 6.568275 6.788353 7.968315 7.441018 8.788813 6.818261 8.661153 8.076178 10.114532 7.499624 9.997747 8.107031 10.664367 3.865459 2.456873 2.825563 1.412872 2.447631 0.000000 5.103206 6.517407 5.121438 7.361010 7.334427 8.800033 7.964565 9.737221 7.130881 9.382312 8.388006 11.069337 7.593875 10.752991 8.217127 11.533074 4.347211 2.838569 2.448507 2.449647 1.415627 1.413740 0.000000 4.686515 2.156623 2.713181 1.119713 2.154524 2.149919 2.643075 2.592110 3.414249 3.450195 4.037195 4.003762 4.575019 4.602159 4.829928 4.826634 4.008031 4.940433 6.091618 5.133562 7.169997 6.380949 7.296445 0.000000 3.381853 1.028243 2.037647 2.115209 3.398047 2.525981 4.613518 3.490749 3.836862 2.932927 5.842202 4.496911 5.247354 4.070229 6.108103 4.736867 3.045267 4.309862 5.525281 4.683448 6.755781 6.089416 6.998101 2.620704 0.000000 6.003819 4.107225 4.529056 2.735688 2.180210 3.369565 1.098073 3.557717 3.440089 4.455969 2.176288 4.726343 3.915028 5.435867 3.440621 5.552127 5.490151 6.283971 7.101536 6.645241 8.095900 7.704316 8.367187 2.421123 4.813623 0.000000 6.657518 3.870243 4.822754 2.762926 3.763259 2.178111 3.856193 1.097481 5.048434 3.439785 5.172335 2.178772 6.111400 3.918447 6.169423 3.441696 6.143460 7.178282 8.371482 7.281918 9.469566 8.526397 9.540303 2.323600 3.842901 3.227641 0.000000 2.428184 2.549228 2.953862 2.779757 2.173299 3.548731 3.434791 4.922104 1.096009 3.416391 3.925457 5.906566 2.186123 4.722843 3.450780 5.827450 2.889545 4.201075 4.671082 5.330432 6.038127 6.564516 6.865829 3.751089 3.381514 4.340950 5.412598 0.000000 4.156002 2.765818 4.041090 2.752081 3.117479 2.175114 4.285140 3.434549 3.032601 1.095105 5.139827 3.922155 4.152445 2.181556 5.087002 3.446490 4.554973 6.052573 6.853881 6.901724 8.243585 8.286384 8.880970 3.814877 2.896033 4.807471 4.340568 2.634038 0.000000 3.244203 2.107649 1.028417 2.732689 3.362786 4.102337 4.201391 4.901242 3.879069 4.962357 5.268962 6.237455 5.009673 6.279733 5.616197 6.830688 2.098278 2.566950 3.884894 2.588514 4.853152 3.897900 4.860607 2.560537 2.620587 4.366890 4.724764 3.769572 4.830907 0.000000 6.931060 5.894055 6.122689 4.723203 3.448578 5.362150 2.177837 5.756501 3.925894 6.043302 1.096078 6.715889 3.439702 6.966929 2.181270 7.270078 6.649335 7.286136 7.673979 7.890330 8.559551 8.759470 9.064862 4.728956 6.776243 2.503539 5.612940 5.021463 6.114482 6.078367 0.000000 8.368850 5.667073 6.878458 4.740461 5.639669 3.447710 5.766791 2.178724 6.689759 3.922875 6.884699 1.095804 7.674798 3.440331 7.764816 2.179424 8.107587 9.316734 10.492416 9.516069 11.686216 10.822570 11.838385 4.680048 5.386311 5.250500 2.506617 6.940375 5.017945 6.979071 7.258837 0.000000 4.230824 4.937804 5.075687 4.748374 3.440000 5.471833 3.912876 6.683165 2.172971 5.313532 3.438825 7.587272 1.095969 6.414649 2.179454 7.473219 4.741243 5.600393 5.512521 6.832700 6.659141 7.790450 7.715076 5.532345 5.847825 5.010947 7.098032 2.512247 4.593738 5.673380 4.347672 8.556477 0.000000 6.551399 4.973743 6.351068 4.734952 5.237064 3.444921 6.072217 3.916802 5.340583 2.174480 6.873208 3.439189 6.237668 1.095828 6.948364 2.179999 6.977146 8.476444 9.324402 9.224366 10.715083 10.631088 11.311366 5.574520 4.747907 6.355324 5.014272 5.081706 2.510898 7.048851 7.667811 4.346834 6.636366 0.000000 6.249708 6.213708 6.344129 5.471383 3.935896 6.174744 3.441625 7.016935 3.447939 6.384572 2.181742 7.924637 2.182871 7.374029 1.096053 8.088207 6.364414 7.012578 6.999898 7.982172 7.925916 8.809855 8.782123 5.903979 7.180673 4.346543 7.183751 4.357580 6.035130 6.607813 2.514854 8.695272 2.514704 7.786988 0.000000 8.332085 6.087928 7.479329 5.471055 6.206307 3.935883 6.659309 3.442484 6.808219 3.444456 7.598915 2.180382 7.731390 2.182603 8.093397 1.095787 8.443894 9.853052 10.892930 10.330275 12.218552 11.723373 12.600603 5.900577 5.740644 6.530142 4.347640 6.819606 4.352555 7.904926 8.151300 2.512605 8.374739 2.513191 8.957304 0.000000 2.562707 4.982515 3.965977 5.865049 5.476582 7.142447 6.379719 8.392364 4.693003 7.300415 6.606728 9.590117 4.989728 8.646231 5.979613 9.705139 2.654805 2.162846 1.094813 3.431021 2.189506 3.919988 3.449648 6.309545 5.655198 7.154067 8.547836 4.209294 6.522958 4.382142 7.504430 10.546288 4.787422 8.982136 6.502520 10.731172 0.000000 4.015086 3.950491 2.684561 4.854506 5.461325 6.122431 6.251025 6.847890 5.756947 6.881016 7.190450 8.126115 6.759445 8.147165 7.421570 8.708013 2.829571 2.192551 3.448525 1.096728 3.922070 2.168811 3.435957 4.618568 4.143953 6.389499 6.602906 5.469346 6.659803 2.155870 7.945847 8.805414 7.239059 8.843053 8.314856 9.744374 4.341399 0.000000 4.948606 7.068713 5.811821 7.898436 7.534281 9.303108 8.198821 10.430719 6.940898 9.646477 8.329662 11.717847 7.087720 11.021034 7.804234 11.988096 4.674945 3.445379 2.174034 3.921870 1.095465 3.440724 2.180474 8.089014 7.688580 8.841048 10.401463 6.623634 8.950910 5.864062 9.048650 12.597933 6.909767 11.428523 8.173537 13.041628 2.525810 5.017386 0.000000 5.814158 6.352692 4.996610 7.147583 7.492932 8.511599 8.069034 9.199164 7.673092 9.300817 8.772400 10.518397 8.403265 10.601106 8.932196 11.161923 4.753567 3.447942 3.921028 2.176310 3.441323 1.095614 2.179306 6.819022 6.625364 8.203356 8.837997 7.461712 9.020693 4.423001 9.391028 11.145985 8.766114 11.287582 9.654960 12.208097 5.015309 2.490535 4.347262 0.000000 6.174449 7.594739 6.193195 8.405089 8.352447 9.857358 8.906110 10.759397 8.158328 10.468330 9.270121 12.103631 8.547261 11.840257 9.102351 12.601357 5.442749 3.934261 3.441463 3.442243 2.182432 2.179628 1.095692 8.286757 8.063375 9.278414 10.514882 7.926569 9.974200 5.874449 9.883929 12.846862 8.642626 12.406059 9.602653 13.670967 4.358775 4.337961 2.513689 2.510838 0.000000 C20H18N2O 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 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,11,13,12,14,21,22,7,9,8,10,19,20,5,6,18,4,17,2,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3;s17;s18;s18;s19;s20;s21s22;s4;s2;s7;s8;s9;s10;s3;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4399459 0.1365379 0.1194499 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= 15225 NPrTT= 78352 LenC2= 13003 LenP2D= 40844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.995737760049 -955.874388227422 0.121349532627 -956.198277961236 -0.323889733814 -956.296313203396 -0.098035242160 -956.353108107473 -0.056794904076 -956.357110841097 -0.004002733624 -956.357779701157 -0.000668860061 -956.357868359186 -0.000088658028 -956.357875703984 -0.000007344798 -956.358022575772 -0.000146871788 -956.358028020297 -0.000005444525 -956.358024240290 0.000003780006 -956.358028852815 -0.000004612525 -956.358029033304 -0.000000180488 -956.358029036028 -0.000000002724 -956.358029036257 -0.000000000229 -956.358029036284 -0.000000000027 -956.358029036340 -0.000000000056 -956.358029036 18 9.514084711258e+02 -5.676848741137e+03 2.042929052740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.52D+02 7.10D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.17D+02 1.72D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.94D-01 5.65D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.62D-04 8.81D-04. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.62D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.83D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.10D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.944 33.112 192.533 -0.475 21.173 200.434 446.165 70.285 342.799 9.374 70.853 467.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5905.600S 2018-02-10T10:06:06.000+01:00 -18.73027 -14.05224 -14.02925 -10.00085 -9.95114 -9.92528 -9.92116 -9.92019 -9.91763 -9.91729 -9.91444 -9.91192 -9.91091 -9.91041 -9.90943 -9.90856 -9.90828 -9.90497 -9.90048 -9.89979 -9.89863 -9.89644 -9.88910 -0.95201 -0.90217 -0.79588 -0.78537 -0.76970 -0.75631 -0.70474 -0.68488 -0.68153 -0.67703 -0.67076 -0.66515 -0.61082 -0.57614 -0.55555 -0.55134 -0.54151 -0.53681 -0.53089 -0.51862 -0.50094 -0.47794 -0.46338 -0.45065 -0.44177 -0.43398 -0.41513 -0.41049 -0.40413 -0.39471 -0.39095 -0.38402 -0.38208 -0.37627 -0.36848 -0.36418 -0.36109 -0.35585 -0.34989 -0.32799 -0.32404 -0.31971 -0.31637 -0.30843 -0.30613 -0.30176 -0.29364 -0.28953 -0.23845 -0.23658 -0.23240 -0.23121 -0.22891 -0.21748 -0.21018 -0.19986 -0.19441 -0.07112 -0.04855 -0.04748 -0.04281 -0.02866 -0.02423 0.00680 0.05453 0.06911 0.08446 0.09003 0.09516 0.09954 0.10334 0.10439 0.11613 0.11922 0.12479 0.12948 0.13493 0.13756 0.14107 0.14335 0.15194 0.15392 0.15708 0.16126 0.17101 0.18160 0.18526 0.19038 0.19886 0.20371 0.20828 0.21400 0.21928 0.22684 0.23484 0.24313 0.25209 0.25780 0.26122 0.26865 0.27172 0.27760 0.27949 0.28407 0.28919 0.29109 0.29919 0.30696 0.31757 0.32557 0.33090 0.33283 0.34080 0.34645 0.34840 0.34985 0.35723 0.35786 0.36098 0.36497 0.36781 0.37202 0.37484 0.37847 0.38147 0.39030 0.39116 0.39495 0.39856 0.40061 0.40701 0.40855 0.41406 0.41994 0.42180 0.42400 0.42955 0.43272 0.44184 0.44649 0.45348 0.46741 0.47446 0.47872 0.48456 0.48937 0.50268 0.50436 0.51914 0.52542 0.53978 0.55076 0.57124 0.57808 0.59502 0.60137 0.60731 0.61617 0.61928 0.62140 0.62708 0.63536 0.64491 0.64911 0.65752 0.67457 0.67658 0.68559 0.69527 0.70951 0.72449 0.74027 0.75813 0.78192 0.79337 0.80260 0.82935 0.84050 0.86751 0.87365 0.88920 0.90029 0.90952 0.91208 0.92326 0.93240 0.93461 0.94362 0.95162 0.95566 0.97932 0.99963 1.01018 1.03548 1.04573 1.05231 1.06682 1.07747 1.08931 1.11688 1.12561 1.13624 1.14260 1.16612 1.17504 1.19109 1.21472 1.24430 1.25232 1.29620 1.30668 1.31540 1.37231 1.37668 1.39908 1.47789 1.48630 1.52927 1.54761 1.74971 22.26672 22.29439 22.38453 22.49555 22.53376 22.54605 22.55561 22.56648 22.57388 22.58288 22.63836 22.65183 22.66597 22.67125 22.67791 22.68433 22.70259 22.76560 22.77175 22.80286 31.45108 31.51294 41.58468 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 N N C C C C C C 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 -0.258691 -0.320694 -0.413161 -0.374050 0.497658 0.458510 -0.426771 -0.458070 -0.359419 -0.349546 -0.228511 -0.222176 -0.257894 -0.228968 -0.243751 -0.240912 0.197040 0.281443 -0.358258 -0.369891 -0.218812 -0.231754 -0.227449 0.196684 0.295559 0.221213 0.226905 0.302914 0.264034 0.296992 0.221391 0.225798 0.229045 0.227566 0.225744 0.229544 0.270451 0.227394 0.231950 0.228900 0.232044 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 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.258691 -0.025135 -0.116169 -0.177365 0.497658 0.458510 -0.205558 -0.231165 -0.056505 -0.085512 -0.007120 0.003622 -0.028850 -0.001402 -0.018007 -0.011368 0.197040 0.281443 -0.087808 -0.142497 0.013138 -0.002854 0.004596 0.00000 4.71335097e-02 -4.86160615e-01 -1.56649771e+00 2.83943913e+02 3.31115952e+01 1.92532904e+02 -4.75083850e-01 2.11727282e+01 2.00434207e+02 -4.9754 -0.0003 0.0007 0.0009 3.9006 5.0294 19.5703 26.9879 33.7742 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 19.4965 26.9642 33.6859 47.7391 51.1011 61.9414 78.8225 113.2719 123.6468 171.1387 194.2272 210.8577 250.2832 264.7994 280.5913 324.5930 388.9248 402.3144 403.7888 407.3792 410.0391 445.6877 472.3072 486.5003 534.6957 562.6894 596.5751 613.8779 615.3194 616.5082 636.8164 668.7118 678.7759 699.8917 702.8153 709.6449 713.3236 753.0685 764.7753 790.8719 821.8820 853.6844 854.1231 856.9574 862.2512 866.1791 922.1249 933.6611 938.5034 976.9759 982.1323 984.6359 989.4028 989.7171 991.0065 997.3061 1003.2688 1014.2215 1016.8030 1023.8682 1025.9692 1038.3782 1066.5632 1078.6288 1085.1392 1098.4490 1171.5887 1172.6498 1173.4651 1185.6026 1186.1641 1189.2207 1190.6710 1198.9381 1207.0746 1255.6689 1265.3405 1297.2104 1316.0828 1332.2046 1339.5570 1383.4463 1385.0080 1386.9466 1430.0842 1438.2257 1441.0338 1442.7366 1475.3064 1479.7330 1482.9365 1506.1955 1581.8866 1593.9317 1595.5278 1609.3654 1610.0819 1613.8115 1618.4276 2850.8392 3106.9258 3114.4123 3120.5764 3123.4798 3128.0340 3132.0597 3134.5689 3140.5128 3144.8338 3144.9811 3153.9556 3157.9862 3160.1644 3166.1895 3169.6827 3417.6213 3441.3651 5.2727 4.5399 4.0407 4.6063 4.7572 4.5036 6.1330 5.9768 4.7118 5.0512 5.0610 4.5342 4.3281 5.6621 4.5808 5.2935 5.0361 3.0457 2.8315 3.3044 2.9836 3.2549 3.5063 2.7242 2.9233 2.8079 1.6571 6.2647 6.1866 5.0156 4.7409 5.3703 5.2489 2.2484 1.8346 1.7790 1.9923 1.8090 2.1090 2.3415 3.4614 1.2652 2.3896 1.5171 1.4795 3.7248 1.4106 1.4456 1.4661 1.4044 1.4331 1.6087 4.5380 4.3591 4.6074 1.3322 1.3401 1.5719 2.6864 2.4803 2.1702 2.3452 2.4575 1.6132 1.6303 1.9036 1.0539 1.0579 1.0607 1.3447 1.1141 1.6912 1.4074 2.7479 2.2860 2.2174 2.2358 1.3475 1.3269 1.2653 1.2594 9.2402 7.0563 6.8051 1.7458 1.6582 2.0260 1.8997 2.0767 2.2691 2.2503 1.6293 6.2264 6.0315 6.1132 6.0511 6.0825 6.0673 7.7061 1.0817 1.0875 1.0873 1.0865 1.0863 1.0866 1.0874 1.0914 1.0920 1.0923 1.0960 1.0954 1.0959 1.1014 1.1009 1.1005 1.0767 1.0763 0.0012 0.0019 0.0027 0.0062 0.0073 0.0102 0.0225 0.0452 0.0424 0.0872 0.1125 0.1188 0.1597 0.2339 0.2125 0.3286 0.4488 0.2904 0.2720 0.3231 0.2956 0.3809 0.4608 0.3799 0.4924 0.5238 0.3475 1.3910 1.3801 1.1232 1.1328 1.4149 1.4249 0.6489 0.5339 0.5279 0.5973 0.6044 0.7268 0.8629 1.3776 0.5432 1.0271 0.6564 0.6481 1.6465 0.7067 0.7425 0.7608 0.7898 0.8145 0.9189 2.6174 2.5157 2.6660 0.7807 0.7947 0.9527 1.6364 1.5319 1.3459 1.4899 1.6471 1.1058 1.1311 1.3532 0.8523 0.8571 0.8606 1.1137 0.9236 1.4092 1.1756 2.3273 1.9624 2.0599 2.1091 1.3360 1.3541 1.3230 1.3315 10.4197 7.9750 7.7127 2.1036 2.0209 2.4787 2.3298 2.6631 2.9274 2.9157 2.1778 9.1799 9.0285 9.1691 9.2341 9.2902 9.3101 11.8924 5.1795 6.1851 6.2138 6.2337 6.2443 6.2643 6.2851 6.3179 6.3455 6.3649 6.3868 6.4201 6.4391 6.4804 6.5021 6.5146 7.4095 7.5101 1.0191 0.1185 0.5144 0.4164 0.3156 0.5485 4.5317 5.6510 2.4140 1.6389 4.5603 0.4809 1.7931 1.7395 1.5410 1.4126 3.0861 1.8516 0.0590 7.8025 0.8912 11.8821 1.7678 28.7394 25.0270 94.4008 65.1057 0.5029 5.3834 5.3157 1.4723 10.9834 6.8183 19.6041 11.5376 143.2148 60.6635 47.3852 35.3706 22.5581 0.7237 0.4395 3.5268 0.1080 6.1417 10.6387 1.8109 4.8163 7.9633 0.4088 1.6655 1.0045 0.2649 0.0694 0.0650 0.2167 0.6114 21.1230 14.2106 13.0280 8.2809 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