Gaussian 09 GINC-KIMIK2032 CBGUSER 000202137 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6080.inp" -scrdir="/scratch/" chk=000202137.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202137 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 8 9 11 17 11 5 6 7 10 11 20 8 21 22 9 23 24 25 26 27 28 12 13 14 29 15 30 16 31 16 32 18 19 33 34 35 36 37 38 39 40 1.4422 1.4423 1.3813 1.4617 1.2034 1.5042 1.4984 1.5033 1.5114 1.5393 1.1283 1.5378 1.1107 1.1128 1.5356 1.1144 1.1112 1.1047 1.1039 1.1037 1.1045 1.4021 1.4041 1.3964 1.0893 1.3938 1.0959 1.4034 1.088 1.4055 1.0886 1.4936 1.5146 1.1048 1.1048 1.1004 1.0976 1.0993 1.0962 1.1015 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 6 4 4 4 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 2 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 6 7 7 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 12 13 13 3 5 5 14 29 29 15 30 30 16 31 31 16 32 32 15 18 18 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.1096 118.3131 113.4056 109.8554 109.733 114.0038 103.7098 111.9709 110.3719 108.935 107.5799 108.2737 112.866 108.8925 110.2052 109.27 107.2799 108.2289 108.5268 112.8977 110.2104 109.78 107.184 110.9614 108.9108 102.4474 111.6437 112.0367 110.4426 110.2585 102.5349 109.065 112.2362 111.84 110.4875 119.1872 121.3386 119.4735 122.0551 106.6816 131.2583 120.2889 120.3302 119.3809 120.2558 119.461 120.2785 120.2953 119.6353 120.0691 120.357 119.6835 119.9587 119.3293 120.7477 119.9219 109.8328 101.0526 108.4519 113.3619 112.5527 110.8885 110.9162 112.8861 111.5787 107.0282 107.0938 107.0282 111.4924 110.965 111.7848 107.3897 107.8841 107.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 17 17 11 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 20 20 4 4 10 10 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 13 13 5 5 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 15 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 9 9 9 11 11 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 25 26 7 27 28 3 5 19 33 34 10 11 20 10 11 20 8 21 22 8 21 22 9 23 24 9 23 24 12 13 12 13 12 13 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 18 15 18 14 18 14 18 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 58.3754 -64.9059 178.1126 -58.9289 -178.6177 64.2405 2.6594 -178.0697 77.6068 -162.396 -45.7708 32.8141 152.8722 -91.4276 156.008 -83.9339 31.7663 -177.5625 60.1613 -58.8547 59.1763 -63.0998 177.8842 174.5872 54.9853 -63.686 -60.087 -179.6888 61.6399 -110.7355 68.9812 133.0258 -47.2576 15.1205 -165.1628 96.7825 -84.0395 -140.7205 38.4575 -21.9857 157.1923 -57.5841 64.1113 -171.4173 66.304 -172.0005 -47.5291 -176.0524 -54.3569 70.1145 58.9451 172.5749 -62.5903 177.4821 -68.8881 55.9468 -64.681 48.9488 173.7836 179.6351 -0.4308 -0.087 179.8472 -179.6518 1.1333 0.0641 -179.1508 0.035 179.8636 -179.8998 -0.0712 0.0108 -179.6596 179.2193 -0.4511 0.0399 179.6576 -179.7879 -0.1702 -0.0628 -179.6837 179.6066 -0.0143 -112.2163 7.891 128.4732 67.3991 -172.4935 -51.9114 174.7508 -65.5896 53.9007 62.554 -177.7863 -58.2961 -64.3114 55.3483 174.8385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10982 LenP2D= 35048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.01D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00290 0.00556 0.00575 0.00761 0.00786 0.00850 0.00934 0.01176 0.01474 0.01565 0.01932 0.01991 0.02025 0.02066 0.02080 0.02098 0.02102 0.02111 0.02140 0.03108 0.04144 0.04647 0.04981 0.05044 0.05150 0.05417 0.05551 0.05563 0.05739 0.05831 0.05929 0.06148 0.06226 0.06295 0.06697 0.07169 0.07258 0.08439 0.08679 0.08859 0.09098 0.10856 0.11583 0.11620 0.11964 0.13361 0.13749 0.15119 0.15657 0.15908 0.15992 0.15996 0.16000 0.16000 0.16001 0.16005 0.16020 0.16050 0.16376 0.17143 0.19153 0.20661 0.21752 0.21916 0.22138 0.22968 0.23034 0.24206 0.24632 0.25012 0.25752 0.27173 0.27632 0.28912 0.29061 0.30193 0.30794 0.30935 0.31317 0.31941 0.32223 0.32412 0.32501 0.33052 0.33120 0.33167 0.33176 0.33197 0.33239 0.33266 0.33462 0.33595 0.33681 0.33785 0.33967 0.34058 0.34089 0.34206 0.34832 0.34909 0.34994 0.35087 0.37610 0.38028 0.38854 0.41450 0.41729 0.44654 0.45082 0.45183 0.46562 0.47636 0.91117 RFO step: Lambda=-3.21620475D-08. 1 2 0.00066943 0.00000031 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.78234 2.78226 2.63995 2.83006 2.36229 2.80592 2.81321 2.81315 2.89933 2.91375 2.11173 2.90308 2.11559 2.08663 2.90443 2.08681 2.11508 2.10041 2.08365 2.08359 2.09966 2.66956 2.67958 2.67211 2.07270 2.66226 2.06981 2.67829 2.07253 2.68669 2.07363 2.87079 2.89325 2.08181 2.08661 2.09168 2.08547 2.08961 2.08976 2.08407 2.08569 1.90562 2.03339 1.95190 1.97679 1.91749 1.95195 1.93297 1.95850 1.86641 1.89238 1.85677 1.91732 1.94113 1.90590 1.90470 1.90904 1.88528 1.91404 1.90704 1.94397 1.89729 1.90564 1.89520 1.94506 1.91434 1.84230 1.91002 1.93694 1.91417 1.94572 1.84231 1.91547 1.93767 1.90640 1.91549 2.10944 2.09506 2.07836 2.15875 1.90626 2.21726 2.10199 2.08852 2.09268 2.09838 2.07132 2.11346 2.11201 2.08728 2.08389 2.11580 2.08622 2.08115 2.05980 2.11620 2.10715 1.93015 1.80723 1.89340 1.95801 1.94435 1.92516 1.93950 1.94677 1.94473 1.87828 1.86766 1.88339 1.91520 1.93271 1.93581 1.88782 1.88854 1.90258 1.00964 -1.10824 3.11401 -1.01277 -3.11839 1.10174 -0.03883 3.05962 1.52963 -2.65287 -0.60758 1.06159 3.14156 -1.06952 -3.04345 -0.96349 1.10862 -3.06526 1.10731 -0.97164 1.00720 -1.10341 3.10082 3.07864 1.00066 -1.09310 -1.00791 -3.08589 1.10354 -2.31489 0.85458 1.84942 -1.26429 -0.14631 3.02315 2.50028 -0.68629 -1.65208 1.44454 0.36756 -2.81901 -1.01852 1.10188 -3.06639 1.11389 -3.04890 -0.93399 -3.11023 -0.98984 1.12508 1.02272 3.07149 -1.09707 3.10669 -1.12772 0.98690 -1.11172 0.93705 3.05167 -3.11955 0.02180 -0.00557 3.13578 3.12268 -0.02516 0.00846 -3.13937 0.00201 -3.13676 -3.13934 0.00508 -0.00789 3.13876 3.14010 0.00356 -0.00123 3.13128 3.13754 -0.01313 0.00418 -3.12839 3.14073 0.00817 -1.95739 0.13857 2.24463 1.17487 -3.01235 -0.90628 3.05472 -1.14567 0.96909 1.04670 3.12950 -1.03893 -1.12131 0.96149 3.07624 0.00000 0.00000 -0.00002 0.00000 -0.00007 0.00007 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00002 0.00003 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 0.00031 0.00022 0.00021 0.00027 0.00018 0.00017 0.00037 0.00028 0.00027 -0.00002 -0.00001 0.00002 -0.00004 -0.00011 0.00020 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00010 0.00000 0.00011 0.00005 -0.00009 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00003 0.00005 -0.00008 0.00002 -0.00004 0.00007 -0.00001 0.00001 -0.00006 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00002 -0.00005 0.00006 -0.00002 0.00000 -0.00010 0.00010 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00011 -0.00003 0.00003 -0.00005 -0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00010 -0.00004 0.00002 -0.00009 0.00003 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00018 0.00004 -0.00057 -0.00059 -0.00061 0.00037 0.00045 0.00036 0.00040 0.00048 0.00039 0.00003 0.00003 0.00012 -0.00005 -0.00005 0.00004 0.00010 0.00012 0.00017 0.00008 0.00011 0.00016 -0.00007 0.00007 -0.00018 -0.00004 -0.00011 0.00003 -0.00076 -0.00092 -0.00062 -0.00077 -0.00065 -0.00081 0.00002 0.00005 0.00009 0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00002 -0.00003 -0.00009 -0.00006 -0.00007 -0.00013 -0.00010 -0.00014 -0.00020 -0.00017 0.00005 0.00011 -0.00009 -0.00003 -0.00007 -0.00011 0.00007 0.00003 0.00006 0.00001 0.00000 -0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00027 0.00019 0.00016 0.00027 0.00019 0.00016 0.00035 0.00027 0.00024 2.78232 2.78225 2.63997 2.83002 2.36218 2.80612 2.81325 2.81311 2.89932 2.91375 2.11173 2.90312 2.11558 2.08664 2.90441 2.08681 2.11506 2.10041 2.08364 2.08359 2.09964 2.66960 2.67956 2.67210 2.07269 2.66228 2.06981 2.67830 2.07252 2.68665 2.07362 2.87079 2.89328 2.08180 2.08662 2.09169 2.08547 2.08961 2.08976 2.08408 2.08568 1.90562 2.03339 1.95184 1.97689 1.91749 1.95206 1.93302 1.95841 1.86639 1.89237 1.85672 1.91737 1.94113 1.90591 1.90467 1.90909 1.88521 1.91407 1.90700 1.94404 1.89728 1.90565 1.89514 1.94502 1.91437 1.84227 1.91005 1.93694 1.91419 1.94575 1.84226 1.91545 1.93764 1.90644 1.91551 2.10939 2.09512 2.07834 2.15875 1.90615 2.21736 2.10200 2.08849 2.09270 2.09841 2.07131 2.11346 2.11200 2.08730 2.08388 2.11579 2.08623 2.08116 2.05981 2.11621 2.10713 1.93026 1.80720 1.89343 1.95797 1.94431 1.92515 1.93953 1.94681 1.94474 1.87825 1.86765 1.88336 1.91529 1.93267 1.93583 1.88773 1.88857 1.90256 1.00964 -1.10827 3.11397 -1.01279 -3.11836 1.10178 -0.03865 3.05965 1.52906 -2.65346 -0.60820 1.06196 -3.14117 -1.06916 -3.04306 -0.96301 1.10900 -3.06524 1.10735 -0.97152 1.00715 -1.10346 3.10086 3.07873 1.00078 -1.09292 -1.00783 -3.08579 1.10370 -2.31496 0.85465 1.84924 -1.26434 -0.14643 3.02318 2.49951 -0.68721 -1.65269 1.44377 0.36691 -2.81982 -1.01850 1.10192 -3.06631 1.11392 -3.04884 -0.93389 -3.11028 -0.98986 1.12510 1.02269 3.07140 -1.09712 3.10662 -1.12785 0.98681 -1.11186 0.93685 3.05151 -3.11950 0.02191 -0.00566 3.13575 3.12261 -0.02527 0.00853 -3.13935 0.00208 -3.13675 -3.13934 0.00502 -0.00790 3.13872 3.14013 0.00357 -0.00124 3.13128 3.13758 -0.01308 0.00416 -3.12841 3.14074 0.00817 -1.95742 0.13854 2.24459 1.17486 -3.01236 -0.90631 3.05499 -1.14547 0.96925 1.04697 3.12969 -1.03878 -1.12096 0.96176 3.07648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.003487 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.273083e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 8 9 11 17 11 5 6 7 10 11 20 8 21 22 9 23 24 25 26 27 28 12 13 14 29 15 30 16 31 16 32 18 19 33 34 35 36 37 38 39 40 1.4724 1.4723 1.397 1.4976 1.2501 1.4848 1.4887 1.4887 1.5343 1.5419 1.1175 1.5362 1.1195 1.1042 1.537 1.1043 1.1193 1.1115 1.1026 1.1026 1.1111 1.4127 1.418 1.414 1.0968 1.4088 1.0953 1.4173 1.0967 1.4217 1.0973 1.5192 1.531 1.1016 1.1042 1.1069 1.1036 1.1058 1.1059 1.1028 1.1037 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 8 11 5 5 6 4 4 4 10 10 11 4 4 4 8 8 21 4 4 4 9 9 23 1 1 1 6 6 25 1 1 1 7 7 27 5 5 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 2 2 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 6 7 7 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 12 13 13 3 5 5 14 29 29 15 30 30 16 31 31 16 32 32 15 18 18 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 109.1838 116.5044 111.8359 113.2616 109.8639 111.8384 110.751 112.2139 106.9371 108.4251 106.385 109.8546 111.2183 109.2003 109.131 109.3797 108.0188 109.6666 109.2655 111.381 108.7069 109.1853 108.5867 111.4438 109.6837 105.5562 109.4364 110.9785 109.6741 111.4816 105.5566 109.7482 111.0202 109.2286 109.7494 120.862 120.0379 119.0812 123.6873 109.2204 127.0398 120.4351 119.6632 119.9017 120.2286 118.678 121.0924 121.0092 119.5924 119.3983 121.2265 119.5317 119.2412 118.0177 121.2496 120.7306 110.5895 103.5467 108.484 112.186 111.4032 110.3037 111.1254 111.5418 111.4251 107.6176 107.0091 107.9105 109.7327 110.7362 110.9137 108.1639 108.2053 109.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 17 17 11 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 20 20 4 4 10 10 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 13 13 5 5 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 15 2 2 2 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 9 9 9 11 11 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 25 26 7 27 28 3 5 19 33 34 10 11 20 10 11 20 8 21 22 8 21 22 9 23 24 9 23 24 12 13 12 13 12 13 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 18 15 18 14 18 14 18 35 36 37 35 36 37 38 39 40 38 39 40 38 39 57.8483 -63.4976 178.4197 -58.0276 -178.6707 63.1251 -2.2247 175.3031 87.6415 -151.9981 -34.8119 60.8247 -180.0019 -61.2791 -174.3771 -55.2037 63.5191 -175.6266 63.4444 -55.6711 57.7084 -63.2206 177.664 176.3928 57.3334 -62.6298 -57.7492 -176.8086 63.2282 -132.6333 48.9638 105.9641 -72.4387 -8.3832 173.2139 143.2554 -39.3217 -94.657 82.7658 21.0599 -161.5173 -58.3568 63.1329 -175.6915 63.8212 -174.6891 -53.5135 -178.2032 -56.7134 64.4622 58.5977 175.9836 -62.8574 178.0005 -64.6136 56.5455 -63.697 53.6889 174.8479 -178.7372 1.2492 -0.3193 179.6671 178.9162 -1.4415 0.485 -179.8727 0.1153 -179.7228 -179.871 0.2908 -0.4519 179.8376 179.9146 0.204 -0.0706 179.4093 179.7679 -0.7523 0.2393 -179.2434 179.9506 0.468 -112.1504 7.9395 128.608 67.3153 -172.5947 -51.9262 175.0227 -65.6418 55.5247 59.9715 179.3071 -59.5265 -64.2464 55.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493107 0.000000 5.803935 2.262869 0.000000 2.855247 3.098040 3.148321 0.000000 4.277101 2.344811 2.502080 1.504233 0.000000 2.455976 4.529994 4.355553 1.498395 2.509702 0.000000 2.443749 3.125953 4.003169 1.503281 2.461432 2.454812 0.000000 1.442216 5.498292 5.303147 2.460735 3.835752 1.537846 2.864974 0.000000 1.442273 4.438286 5.013204 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5.060464 6.451920 6.412841 7.037311 5.056539 8.542664 4.977835 2.659634 2.562580 3.752427 1.805574 0.000000 2.122654 6.320513 5.158340 2.747546 4.098086 2.175277 3.281163 1.111488 2.676093 4.432899 5.088882 5.514142 4.232589 6.272645 5.178758 6.148645 7.522555 7.357754 7.916008 4.732515 3.097027 2.479814 4.068728 3.992169 0.000000 2.062608 6.923455 6.308522 3.439840 4.639230 2.188311 3.849225 1.102622 3.329545 5.011192 5.918246 5.755164 5.189441 6.544635 6.047919 6.694943 8.281287 7.875911 8.652807 4.887903 2.482736 2.549189 4.884608 4.087672 1.810081 0.000000 2.062554 5.865145 4.969205 3.438684 4.658133 3.848276 2.189444 3.329579 1.102589 5.926629 4.973315 7.059046 6.265318 8.273843 7.603492 8.535865 6.743997 9.978435 6.397260 4.932280 4.088000 4.886869 2.541444 2.485844 3.663652 4.112546 0.000000 2.123133 5.633418 4.181148 2.739075 4.102809 3.272511 2.172921 2.673706 1.111090 5.057777 4.432637 6.350934 5.024047 7.390159 6.283554 7.384573 6.528938 8.749416 6.496419 4.752179 3.984900 4.066555 2.465586 3.095666 2.466693 3.663448 1.810566 0.000000 6.400983 3.551922 4.760952 3.970270 2.766669 4.064620 5.036605 5.589194 6.320469 2.175387 3.659788 1.096824 3.435190 2.179172 3.910757 3.454106 4.839358 4.737294 5.995901 2.358978 3.894418 3.687539 5.390242 4.948527 6.011481 6.009126 7.146554 6.709137 0.000000 5.083808 4.313205 2.946073 2.752919 2.736504 3.425445 3.995083 4.171066 4.640402 2.168165 3.084394 3.426122 1.095294 3.913457 2.185897 3.462750 5.237786 4.741266 6.173833 3.803934 4.366508 3.055249 4.080111 4.849906 3.718053 4.995937 5.661004 4.245368 4.331243 0.000000 8.155920 5.539086 6.324445 5.777640 4.738266 5.671880 7.098777 7.032856 8.209543 3.442618 5.504978 2.175761 3.914954 1.096736 3.430682 2.176596 6.562409 2.765166 7.945075 4.709007 5.734757 4.872027 7.447423 7.216061 7.207157 7.297817 9.166767 8.383618 2.502403 5.010135 0.000000 7.176098 6.062639 5.104492 5.026448 4.727683 5.239569 6.410161 5.974061 7.006037 3.441890 5.146673 3.911242 2.170904 3.429447 1.097317 2.179357 6.867716 2.756168 8.087617 5.583328 6.073435 4.417719 6.569499 7.158222 5.446898 6.494712 8.070545 6.585549 5.008062 2.515373 4.339769 0.000000 8.230632 2.056536 3.761140 5.649056 4.404492 6.823844 5.809470 8.100720 7.279523 4.879295 3.276340 5.044572 5.679552 5.959167 6.502615 6.646312 1.101647 7.846391 2.198077 4.286378 6.862500 7.024035 5.217597 5.800128 8.338823 8.975902 7.679126 7.513736 4.814839 5.930128 6.405045 7.286847 0.000000 7.643948 2.123811 2.450725 5.040112 4.029562 6.395620 5.236312 7.494462 6.547239 4.473199 2.572195 5.069777 4.875215 5.928693 5.762019 6.256163 1.104186 7.473262 2.190248 4.369017 6.718422 6.586709 4.478146 5.565653 7.511133 8.476056 7.005735 6.531372 5.204231 4.853040 6.621374 6.353316 1.810259 0.000000 9.563735 7.147974 6.969711 7.160745 6.383797 7.289178 8.579878 8.316662 9.450116 4.882415 6.737780 4.469640 4.243286 3.243095 2.929192 2.178318 7.797697 1.106872 9.257444 6.903003 7.828099 6.364275 8.722764 9.101588 8.011541 8.699877 10.498133 9.207761 5.355656 5.029756 3.457272 2.908665 7.811876 7.347494 0.000000 9.459191 7.362236 7.580641 7.211049 6.407556 7.051165 8.659205 8.157016 9.559986 4.896804 7.072923 4.080870 4.644847 2.670520 3.473095 2.181031 8.229391 1.103582 9.680487 6.687305 7.379807 6.061382 8.980527 9.002730 8.046365 8.361357 10.608054 9.497055 4.764753 5.616744 2.417551 3.822220 8.148641 8.006726 1.783950 0.000000 8.903329 7.711746 7.392785 6.894856 6.404937 6.685753 8.377246 7.530757 9.042880 4.894079 7.105110 4.545995 4.184682 3.339299 2.832294 2.181243 8.612879 1.105776 9.986845 6.926402 7.238900 5.641907 8.721232 8.900096 7.207880 7.728087 10.132946 8.810817 5.464770 4.936476 3.608347 2.723868 8.749875 8.255338 1.778756 1.786393 0.000000 8.482434 3.444803 4.167667 6.405716 5.612879 7.774640 6.017950 8.741707 7.248706 6.511402 4.220280 7.068411 7.134559 8.120172 8.175463 8.644221 2.170322 9.921104 1.105852 5.629893 7.879279 8.249788 5.109778 6.051802 8.925972 9.728050 7.332359 7.419534 6.906569 7.014017 8.718802 8.810997 2.538829 2.556241 9.851151 10.374873 10.717188 0.000000 6.792123 2.798229 2.894759 4.914310 4.416583 6.322944 4.365799 7.135441 5.504504 5.536681 3.073638 6.360873 6.102141 7.532310 7.312391 7.974929 2.180835 9.362629 1.102843 4.581725 6.511539 6.908367 3.388085 4.518501 7.296504 8.152113 5.581951 5.655595 6.301982 5.814153 8.279665 7.921916 3.110055 2.512005 9.417212 9.913410 10.027970 1.788728 0.000000 7.379737 2.720811 4.034561 5.483086 4.717379 6.700533 4.973326 7.710131 6.291787 5.840105 3.647110 6.318676 6.736616 7.542169 7.891541 8.271769 2.183725 9.655918 1.103702 4.455952 6.601957 7.278707 4.254274 4.732995 8.090605 8.610620 6.336778 6.706075 5.960960 6.709995 8.097613 8.672555 2.552876 3.107171 9.783436 10.022928 10.427428 1.789891 1.796490 0.000000 0.3846727 0.2809835 0.1805615 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= 226 226 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10921 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.113533903884 -863.138555253922 -0.025021350038 -863.338019809801 -0.199464555879 -862.669173238500 0.668846571302 -863.395251121656 -0.726077883156 -863.458022936792 -0.062771815137 -863.459532753182 -0.001509816390 -863.459601772980 -0.000069019798 -863.459615869654 -0.000014096674 -863.459553233284 0.000062636371 -863.459552921371 0.000000311913 -863.459553585820 -0.000000664449 -863.459553649373 -0.000000063553 -863.459553689738 -0.000000040365 -863.459553691140 -0.000000001402 -863.459553691248 -0.000000000107 -863.459553691270 -0.000000000022 -863.459553691 17 8.599993337181e+02 -4.989819421877e+03 1.778627932219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30415838e-01 5.57892098e-01 3.55777508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 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 1 1 1 -0.007752538 -0.016089593 0.009711921 -0.003255034 -0.004311051 0.019628849 0.016472774 0.015822866 -0.066941734 0.000502732 -0.007636648 0.014309130 0.001537049 0.004227499 -0.003984576 0.003112918 -0.000140421 -0.013410390 -0.007222422 0.007316181 -0.013998148 0.006929489 -0.005620614 0.003705224 -0.005941402 0.001777659 0.008343524 -0.009698360 0.001530513 0.005454962 -0.008007375 -0.013720516 0.062138106 -0.003124562 0.000789187 0.005091180 -0.007388525 0.000582788 -0.012193467 0.003178732 -0.000593320 0.002956954 0.000085285 0.000011106 -0.002785014 0.006947961 -0.001869550 0.000749629 -0.000806970 0.008372669 0.005660096 0.012116787 -0.001026245 -0.002067167 -0.004560852 -0.002351861 -0.009792820 0.000002288 -0.003788951 -0.009092581 -0.001507141 -0.000344893 0.003545892 -0.005138765 -0.000441088 0.003361369 0.002620705 -0.006142388 0.000794424 0.003614673 -0.002003608 0.002277755 0.003772329 0.002302147 -0.004766874 0.006084368 0.001751903 -0.004235947 -0.002311133 0.006863703 -0.001322700 -0.001321416 0.005625366 -0.003110932 -0.003114645 0.000275378 0.004270450 0.001215061 -0.000476432 0.001689917 0.004347794 -0.000897942 0.003544046 0.002545539 -0.000360922 -0.004786107 -0.002200325 0.004628974 -0.005145582 -0.002088014 0.001789514 -0.001020179 0.002468971 0.003183999 -0.002320608 0.000845305 -0.000680396 0.004270426 0.000890930 -0.002571970 -0.003655723 -0.002826454 0.005442072 -0.000802028 0.001883804 0.000621474 -0.001054682 -0.002909555 -0.001846589 0.004983408 0.066941734 0.010194455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.477257449900 -863.477283823617 -0.000026373717 -863.477283709064 0.000000114553 -863.477283953932 -0.000000244868 -863.477283971850 -0.000000017918 -863.477283978259 -0.000000006409 -863.477283978945 -0.000000000686 -863.477283978967 -0.000000000022 -863.477283978992 -0.000000000025 -863.477283979 9 8.592190576654e+02 -4.947416996899e+03 1.757885503436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85935 0.95001 0.90156 0.98925 1.13378 1.27786 0.21187 0.35165 0.43792 1.13242 0.85924 0.95283 0.89844 1.23288 0.99099 1.18543 0.45530 0.17033 0.38278 1.13253 0.85913 0.97571 0.85746 1.04377 1.28072 1.05302 0.37097 0.43359 0.21671 1.15943 0.83081 0.82985 0.79428 0.91485 0.88702 1.19911 0.06712 0.08442 0.36759 1.17432 0.81389 0.72603 0.67876 0.87964 0.81145 0.92417 0.04219 0.01885 0.17981 1.17431 0.81417 0.73251 0.62175 0.93119 0.82010 0.89142 0.16841 0.02438 0.16394 1.17430 0.81417 0.73235 0.62500 0.78750 0.92170 0.93494 0.06098 0.10493 0.18277 1.17441 0.81413 0.74384 0.61835 0.70885 0.92484 0.95360 0.05510 0.14743 0.19001 1.17440 0.81413 0.74360 0.62022 0.92392 0.76713 0.89642 0.17055 0.06211 0.15928 1.17438 0.81388 0.75094 0.42387 0.87610 0.80003 0.91233 -0.15194 0.21163 -0.23280 1.17466 0.81378 0.80157 0.30637 0.73571 0.85036 0.83845 0.16120 0.08388 0.05535 1.17439 0.81402 0.75184 0.55312 0.92071 0.77239 0.91919 0.09157 0.23362 0.20035 1.17438 0.81397 0.75198 0.55684 0.93460 0.76290 0.91632 0.06819 0.22459 0.14952 1.17440 0.81405 0.75097 0.55082 0.92126 0.77964 0.90939 0.15072 0.24733 0.11614 1.17439 0.81403 0.74942 0.56345 0.91911 0.77813 0.91581 0.04050 0.24178 0.16397 1.17444 0.81405 0.75863 0.39769 0.90002 0.76296 0.90241 -0.13340 0.17316 -0.18380 1.17444 0.81419 0.75101 0.60668 0.90156 0.72100 0.95124 0.08326 0.08677 0.17041 1.17420 0.81432 0.72337 0.73119 0.87262 0.92539 0.93271 0.15184 0.23111 0.25122 1.17423 0.81440 0.72795 0.67441 0.85388 0.92906 0.93506 0.10603 0.22291 0.22649 0.50916 0.25847 0.50983 0.29632 0.51231 0.25109 0.51329 0.25564 0.50982 0.30049 0.51182 0.29286 0.51583 0.27044 0.51590 0.27123 0.51161 0.28931 0.51581 0.24809 0.51086 0.21264 0.51657 0.25437 0.51584 0.25504 0.51596 0.25917 0.51020 0.25389 0.50716 0.25903 0.51125 0.26502 0.50828 0.26288 0.50698 0.27444 0.50866 0.24440 0.50861 0.26417 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 O O O N 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 H H H -0.245667 -0.260647 -0.223614 -0.134477 -0.249100 -0.342168 -0.338634 -0.330551 -0.331769 0.421581 0.178660 -0.431202 -0.353276 -0.414717 -0.360580 0.433833 -0.260560 -0.807968 -0.664413 0.232371 0.193855 0.236600 0.231071 0.189690 0.195314 0.213733 0.212873 0.199079 0.236099 0.276500 0.229062 0.229119 0.224868 0.235905 0.233812 0.223734 0.228837 0.218582 0.246943 0.227221 0.00000 6.06751892e-01 9.62961662e-01 4.52113882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5422 2.4476 1.1492 3.1128 -103.5218 -112.4497 -113.8620 -11.2551 -1.1174 4.1840 6.4227 -2.5052 -3.9175 -11.2551 -1.1174 4.1840 50.3917 86.9854 -15.9786 18.6697 38.6305 -17.2227 21.6824 -6.6224 -13.6540 -5.6017 -4203.7290 -3054.4922 -535.7674 -136.6839 58.5779 -397.5129 11.3932 38.2557 24.1221 -1376.6439 -821.0269 -624.3334 51.0180 41.9275 -14.6604 0 -863.477284 4.674E-9 1.619E-5 4.7750932,-1.8625511,-2.9125421,-8.367925,-0.830725,3.1107335 C01 [X(C15H21N1O3)] 0.6067519 0.9629617 0.4521139 @ -0.000014086 -0.000007834 0.000002840 0.000025537 -0.000010386 -0.000003736 0.000018320 0.000009058 0.000072538 -0.000077894 -0.000034805 -0.000002385 0.000043239 0.000062415 0.000012706 0.000001235 0.000005509 -0.000004512 0.000019887 -0.000011258 -0.000007646 0.000005391 -0.000013151 -0.000005462 0.000012217 0.000014754 -0.000004843 -0.000014064 -0.000005218 -0.000019168 -0.000017430 0.000001627 -0.000074607 0.000020738 0.000009677 0.000006158 -0.000003282 0.000010265 0.000013971 -0.000005086 -0.000005425 0.000013022 0.000020373 0.000000567 -0.000000970 -0.000013246 -0.000007175 -0.000012311 -0.000000131 -0.000019534 0.000002057 -0.000005445 -0.000006264 -0.000000580 0.000004358 0.000020686 0.000011152 -0.000004182 -0.000003066 0.000000159 0.000002863 -0.000001204 0.000001862 -0.000002260 0.000000448 0.000010003 0.000002782 -0.000000164 0.000003708 -0.000006313 0.000004533 -0.000003951 -0.000003949 -0.000001043 0.000000201 -0.000010269 0.000004231 0.000000691 -0.000000907 0.000000718 0.000006564 -0.000002656 -0.000002962 0.000004780 -0.000003613 -0.000002421 -0.000002043 -0.000000271 -0.000003110 0.000000439 0.000000777 -0.000001926 -0.000004168 -0.000000556 -0.000002533 0.000002228 -0.000002066 -0.000005659 0.000001171 0.000003720 0.000004633 -0.000002165 0.000003768 -0.000002750 -0.000000798 0.000003307 -0.000004489 -0.000001488 0.000000729 -0.000002506 0.000002725 -0.000005855 -0.000000598 -0.000009401 0.000001507 0.000003455 -0.000004025 0.000002814 0.000002906 -0.000004717 242.16539999999986 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000202137 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25172.inp" -scrdir="/scratch/" chk=000202137-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 000202137 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000169 0.000049 0.096031 0.027328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.661234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.8351719539 232 540 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 242.16539999999986 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215682 0.000000 5.444075 2.334856 0.000000 2.912436 3.604666 2.955997 0.000000 4.317649 2.397346 2.502439 1.484830 0.000000 2.486302 4.782553 4.403001 1.488686 2.462774 0.000000 2.487424 3.852515 3.232769 1.488656 2.483289 2.436866 0.000000 1.472351 6.045945 5.266727 2.475823 3.811373 1.536242 2.866734 0.000000 1.472309 5.351196 4.349315 2.473536 3.823146 2.863779 1.536959 2.400034 0.000000 5.238942 3.194535 3.209171 2.500708 1.534258 2.971089 3.842311 4.339848 4.966449 0.000000 5.214049 1.397001 1.250071 2.490881 1.541891 3.828183 2.925441 4.963956 4.315338 2.471783 0.000000 6.241531 3.689012 4.371470 3.679314 2.563828 3.821848 4.949651 5.281865 6.134384 1.412669 3.458885 0.000000 5.527504 4.129050 3.360890 3.000794 2.557855 3.461983 4.393956 4.493394 5.232333 1.417974 3.137424 2.439984 0.000000 7.307864 4.879278 5.374779 4.847208 3.864513 4.843635 6.216247 6.181289 7.290045 2.453333 4.637947 1.414019 2.818242 0.000000 6.703297 5.215817 4.589030 4.349547 3.855017 4.559029 5.778592 5.517835 6.544817 2.450885 4.399818 2.813939 1.408809 2.433744 0.000000 7.532345 5.554923 5.487994 5.142545 4.393821 5.176047 6.589324 6.305133 7.490452 2.859779 5.045266 2.464357 2.466336 1.417289 1.421733 0.000000 7.402866 1.497602 2.775343 4.882452 3.798064 6.175708 4.944070 7.343412 6.358084 4.464499 2.462060 4.932419 5.163164 5.950777 6.140701 6.508995 0.000000 8.888088 6.959678 6.872125 6.620603 5.912821 6.560053 8.080670 7.587828 8.914724 4.378891 6.506956 3.861453 3.857199 2.559384 2.556663 1.519157 7.800992 0.000000 7.444546 2.489897 3.357263 5.352122 4.573015 6.695915 4.970785 7.683468 6.261366 5.572051 3.246904 6.173036 6.278764 7.310346 7.396818 7.879241 1.531043 9.226623 0.000000 4.587395 2.370344 3.314661 2.169817 1.117480 2.768128 2.811597 4.203453 4.231454 2.164832 2.144362 2.621804 3.458494 4.032845 4.614176 4.869556 3.864207 6.363219 4.562725 0.000000 2.770984 4.869077 4.979602 2.162382 2.772431 1.119523 2.737014 2.177308 3.299165 3.418273 4.189593 3.951501 4.230419 5.064000 5.277550 5.658686 6.320630 7.038924 6.776805 2.608568 0.000000 3.431433 5.057880 4.689606 2.125239 2.673156 1.104197 3.394652 2.169114 3.852689 2.554525 4.109669 3.254069 2.870795 4.041045 3.733366 4.265366 6.461303 5.576210 7.197508 3.066895 1.799265 0.000000 3.426604 3.424949 2.549329 2.126115 2.713526 3.394962 1.104293 3.851168 2.161114 4.107053 2.520407 5.275716 4.577337 6.538452 5.985097 6.862172 4.251402 8.352785 4.118980 3.146074 3.753767 4.228968 0.000000 2.771960 3.909048 3.925896 2.164184 2.793857 2.739367 1.119251 3.301865 2.178438 4.235688 3.340013 5.102423 5.060464 6.451920 6.412841 7.037311 5.056539 8.542664 4.977834 2.659633 2.562580 3.752427 1.805574 0.000000 2.122654 6.320513 5.158341 2.747546 4.098086 2.175277 3.281164 1.111487 2.676093 4.432900 5.088882 5.514142 4.232589 6.272646 5.178758 6.148646 7.522555 7.357755 7.916008 4.732515 3.097028 2.479814 4.068729 3.992169 0.000000 2.062608 6.923455 6.308522 3.439840 4.639230 2.188311 3.849225 1.102622 3.329545 5.011192 5.918247 5.755164 5.189441 6.544635 6.047919 6.694943 8.281286 7.875911 8.652807 4.887904 2.482736 2.549189 4.884608 4.087672 1.810081 0.000000 2.062554 5.865144 4.969205 3.438684 4.658133 3.848276 2.189445 3.329579 1.102589 5.926628 4.973315 7.059046 6.265318 8.273843 7.603492 8.535865 6.743996 9.978435 6.397260 4.932280 4.088000 4.886869 2.541444 2.485845 3.663652 4.112546 0.000000 2.123133 5.633417 4.181147 2.739075 4.102808 3.272511 2.172921 2.673706 1.111091 5.057776 4.432637 6.350933 5.024047 7.390159 6.283554 7.384572 6.528936 8.749416 6.496419 4.752179 3.984901 4.066555 2.465586 3.095667 2.466693 3.663449 1.810566 0.000000 6.400984 3.551923 4.760953 3.970270 2.766670 4.064619 5.036605 5.589194 6.320469 2.175387 3.659788 1.096825 3.435191 2.179172 3.910757 3.454106 4.839359 4.737295 5.995901 2.358979 3.894418 3.687540 5.390242 4.948526 6.011482 6.009126 7.146554 6.709137 0.000000 5.083809 4.313204 2.946073 2.752920 2.736503 3.425444 3.995083 4.171066 4.640402 2.168165 3.084394 3.426121 1.095293 3.913457 2.185897 3.462750 5.237785 4.741266 6.173832 3.803934 4.366509 3.055249 4.080112 4.849906 3.718054 4.995938 5.661004 4.245368 4.331243 0.000000 8.155920 5.539086 6.324445 5.777640 4.738266 5.671879 7.098777 7.032856 8.209543 3.442618 5.504978 2.175761 3.914954 1.096736 3.430682 2.176596 6.562410 2.765166 7.945074 4.709008 5.734757 4.872026 7.447423 7.216061 7.207157 7.297817 9.166767 8.383618 2.502403 5.010134 0.000000 7.176098 6.062639 5.104492 5.026448 4.727683 5.239569 6.410161 5.974061 7.006037 3.441890 5.146673 3.911241 2.170904 3.429447 1.097317 2.179358 6.867716 2.756169 8.087616 5.583329 6.073435 4.417719 6.569499 7.158222 5.446899 6.494713 8.070545 6.585548 5.008063 2.515372 4.339769 0.000000 8.230633 2.056537 3.761141 5.649057 4.404493 6.823844 5.809470 8.100720 7.279523 4.879296 3.276341 5.044573 5.679553 5.959168 6.502616 6.646312 1.101648 7.846392 2.198077 4.286378 6.862500 7.024036 5.217597 5.800128 8.338824 8.975903 7.679127 7.513736 4.814840 5.930128 6.405046 7.286848 0.000000 7.643949 2.123811 2.450725 5.040112 4.029563 6.395620 5.236313 7.494462 6.547239 4.473199 2.572195 5.069777 4.875216 5.928693 5.762019 6.256163 1.104186 7.473262 2.190248 4.369017 6.718423 6.586709 4.478147 5.565653 7.511133 8.476057 7.005736 6.531372 5.204232 4.853040 6.621374 6.353316 1.810260 0.000000 9.563735 7.147974 6.969711 7.160745 6.383797 7.289177 8.579878 8.316662 9.450116 4.882415 6.737780 4.469639 4.243286 3.243095 2.929192 2.178318 7.797697 1.106872 9.257444 6.903004 7.828099 6.364275 8.722764 9.101588 8.011542 8.699878 10.498133 9.207761 5.355656 5.029756 3.457271 2.908666 7.811876 7.347494 0.000000 9.459190 7.362235 7.580641 7.211048 6.407555 7.051164 8.659204 8.157015 9.559986 4.896803 7.072923 4.080869 4.644847 2.670519 3.473094 2.181031 8.229391 1.103581 9.680486 6.687305 7.379807 6.061381 8.980527 9.002730 8.046365 8.361356 10.608053 9.497054 4.764753 5.616743 2.417551 3.822219 8.148641 8.006726 1.783949 0.000000 8.903329 7.711746 7.392785 6.894857 6.404937 6.685753 8.377246 7.530757 9.042880 4.894079 7.105111 4.545995 4.184682 3.339299 2.832294 2.181243 8.612879 1.105776 9.986845 6.926403 7.238900 5.641907 8.721232 8.900097 7.207880 7.728087 10.132946 8.810817 5.464770 4.936475 3.608347 2.723868 8.749876 8.255338 1.778756 1.786393 0.000000 8.482435 3.444803 4.167667 6.405717 5.612879 7.774640 6.017950 8.741707 7.248706 6.511403 4.220280 7.068412 7.134560 8.120173 8.175463 8.644221 2.170322 9.921105 1.105852 5.629893 7.879279 8.249789 5.109778 6.051802 8.925973 9.728051 7.332360 7.419534 6.906570 7.014017 8.718802 8.810997 2.538829 2.556242 9.851151 10.374873 10.717188 0.000000 6.792123 2.798229 2.894759 4.914310 4.416583 6.322943 4.365798 7.135440 5.504503 5.536681 3.073638 6.360873 6.102141 7.532310 7.312391 7.974929 2.180834 9.362629 1.102843 4.581724 6.511539 6.908367 3.388085 4.518501 7.296504 8.152113 5.581951 5.655595 6.301983 5.814153 8.279664 7.921915 3.110055 2.512006 9.417212 9.913409 10.027970 1.788728 0.000000 7.379737 2.720811 4.034562 5.483086 4.717379 6.700533 4.973325 7.710130 6.291787 5.840105 3.647110 6.318676 6.736617 7.542169 7.891541 8.271769 2.183725 9.655918 1.103703 4.455951 6.601957 7.278708 4.254274 4.732995 8.090606 8.610620 6.336779 6.706075 5.960960 6.709995 8.097613 8.672554 2.552875 3.107172 9.783436 10.022927 10.427428 1.789891 1.796491 0.000000 C15H21NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,18,17,14,15,12,13,6,7,8,9,16,10,5,11,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,17.1/rA:40OOO1NCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;s2s3s5;s10;s10;s12;s13;s14s15;s2;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3846728 0.2809835 0.1805615 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= 12246 NPrTT= 61887 LenC2= 10921 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.137145472967 -863.113689829469 0.023455643498 -863.314033863131 -0.200344033662 -862.813915326513 0.500118536618 -863.437629258435 -0.623713931922 -863.475018019498 -0.037388761063 -863.477361176471 -0.002343156973 -863.477416494919 -0.000055318448 -863.477422825238 -0.000006330319 -863.477249940117 0.000172885120 -863.477249896417 0.000000043701 -863.477250181195 -0.000000284779 -863.477250285635 -0.000000104440 -863.477250304465 -0.000000018830 -863.477250305085 -0.000000000620 -863.477250305248 -0.000000000163 -863.477250305228 0.000000000020 -863.477250305 17 8.592191992647e+02 -4.947417320917e+03 1.757885699393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606179. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.97D+02 8.94D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 8.82D+01 2.59D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.41D-01 5.02D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.88D-05 7.16D-04. 73 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.10D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.23D-13 5.83D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 4.68D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.212 11.066 163.327 1.776 -10.245 149.616 339.438 17.375 235.828 8.843 -33.104 321.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3338.900S Wed Nov 8 03:08:23 2017 -18.80668 -18.76183 -18.75344 -13.99856 -10.02879 -9.95803 -9.94910 -9.93479 -9.93454 -9.91848 -9.91793 -9.91695 -9.91577 -9.90632 -9.90395 -9.90213 -9.90045 -9.89681 -9.89346 -1.00771 -0.93138 -0.92733 -0.84694 -0.77968 -0.72389 -0.70225 -0.69451 -0.67327 -0.66915 -0.61745 -0.60829 -0.58198 -0.57004 -0.54938 -0.52009 -0.50642 -0.49317 -0.46091 -0.45917 -0.44213 -0.41942 -0.41648 -0.41577 -0.40966 -0.40407 -0.40157 -0.39516 -0.38271 -0.37364 -0.37007 -0.36815 -0.36501 -0.35547 -0.35159 -0.34513 -0.33697 -0.33395 -0.32314 -0.31533 -0.31063 -0.30703 -0.30075 -0.29446 -0.29014 -0.25871 -0.25241 -0.23358 -0.22482 -0.21091 -0.19901 -0.17323 -0.05929 -0.03769 -0.02469 0.05012 0.06024 0.07987 0.08891 0.09170 0.09542 0.09914 0.10203 0.10637 0.11218 0.12215 0.12357 0.13190 0.13602 0.13944 0.15073 0.15295 0.15321 0.15707 0.16064 0.16634 0.17235 0.17601 0.17929 0.18094 0.18357 0.18752 0.18884 0.19345 0.19790 0.20068 0.20663 0.21107 0.21714 0.22514 0.23534 0.24606 0.25069 0.25516 0.26036 0.26543 0.27405 0.27972 0.28522 0.29376 0.30512 0.31077 0.31397 0.31756 0.33115 0.33383 0.34133 0.34998 0.35218 0.35863 0.36302 0.37329 0.37545 0.37843 0.38447 0.38964 0.39962 0.40617 0.41176 0.42049 0.42140 0.43626 0.44684 0.45024 0.45320 0.46801 0.48059 0.49331 0.50918 0.51642 0.53462 0.54137 0.56349 0.56898 0.59235 0.60266 0.63187 0.64159 0.65470 0.67375 0.68999 0.72298 0.74536 0.75664 0.76736 0.77801 0.79513 0.82523 0.83809 0.84679 0.86082 0.87856 0.88780 0.89843 0.90804 0.91250 0.92477 0.93545 0.95302 0.95787 0.98271 0.99181 1.00451 1.01506 1.02273 1.04354 1.05993 1.06882 1.07818 1.08049 1.08970 1.10185 1.10835 1.11002 1.11837 1.12941 1.14699 1.15637 1.17851 1.19157 1.20589 1.21842 1.24084 1.25356 1.27687 1.31706 1.39001 1.41825 1.48213 1.51361 1.60825 1.71386 1.72103 1.79417 22.32489 22.45986 22.48734 22.50804 22.55447 22.56699 22.58192 22.60469 22.61008 22.62154 22.66159 22.66781 22.68245 22.72472 22.79349 31.55591 41.51210 41.52995 41.57447 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 O O O N 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 H H H -0.245644 -0.260639 -0.223584 -0.134478 -0.248874 -0.342370 -0.338543 -0.330465 -0.331911 0.421540 0.178525 -0.431173 -0.353262 -0.414556 -0.360723 0.433913 -0.260579 -0.808055 -0.664501 0.232325 0.193892 0.236614 0.231049 0.189700 0.195301 0.213733 0.212880 0.199115 0.236085 0.276424 0.229007 0.229135 0.224878 0.235969 0.233833 0.223756 0.228869 0.218605 0.246971 0.227239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.245644 -0.260639 -0.223584 -0.134478 -0.016549 0.088135 0.082206 0.078568 0.080084 0.421540 0.178525 -0.195088 -0.076838 -0.185549 -0.131588 0.433913 0.200268 -0.121597 0.028314 0.00000 -7.24339992e-01 8.70793203e-01 -4.65742012e-01 2.19212495e+02 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