Gaussian 09 GINC-KIMIK2035 CBGUSER 000057227 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 1 1 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14187.inp" -scrdir="/scratch/" chk=000057227.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057227 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 12 5 6 7 8 9 12 36 18 41 42 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 13 14 15 16 37 17 38 18 39 18 40 1.2283 1.5219 1.5218 1.5219 1.5219 1.4375 1.3899 1.0143 1.4104 1.0113 1.0113 1.5174 1.0965 1.0934 1.513 1.0955 1.0928 1.5131 1.0953 1.0917 1.0946 1.0945 1.0948 1.0938 1.0912 1.0972 1.0923 1.0931 1.0973 1.0924 1.0932 1.4857 1.3795 1.3795 1.3949 1.0859 1.3948 1.0849 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 7 9 9 12 18 18 41 2 2 2 9 9 19 2 2 2 10 10 21 2 2 2 11 11 23 2 2 2 25 25 26 3 3 3 5 5 28 6 6 6 30 30 31 7 7 7 33 33 34 1 1 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 12 36 36 41 42 42 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 13 13 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 109.4591 109.4759 109.4747 109.476 109.4718 109.4698 122.6808 116.4899 120.6341 120.0331 120.0418 119.9251 109.786 108.0861 109.7041 111.7377 108.5537 108.9545 109.2328 108.4303 109.511 111.6964 108.2162 109.7332 109.2245 108.4952 109.8406 111.7751 107.6074 109.8852 109.5886 109.7025 109.5003 109.3429 109.1697 109.522 112.2637 107.4559 103.4959 112.3099 112.7324 108.0593 108.1757 114.5553 113.1387 105.8188 105.084 109.363 108.2272 114.4862 113.1205 105.8337 105.127 109.3547 124.6341 119.2379 116.1181 118.8728 118.8839 122.2433 118.8875 122.0261 119.0855 118.8703 123.3983 117.6956 119.9913 119.3153 120.6934 120.009 119.3287 120.6607 120.0033 119.998 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 12 12 12 36 36 36 9 9 36 36 41 41 42 42 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 3 3 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 5 28 29 5 28 29 1 13 1 13 16 17 16 17 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 4 17 4 17 4 16 4 16 179.2625 -58.6279 60.0517 -60.7361 61.3734 -179.947 59.2671 -178.6234 -59.9438 -60.0011 61.9349 -178.352 179.9977 -58.0663 61.6468 59.9961 -178.0679 -58.3548 -179.9954 -57.928 62.2038 -60.0045 62.0629 -177.8053 59.9984 -177.9343 -57.8024 36.6653 156.7225 -83.055 -83.3223 36.7349 156.9574 156.6723 -83.2706 36.952 89.9987 -33.9695 -148.1532 -84.9473 151.0845 36.9007 -0.0015 -178.8463 174.7409 -4.1039 -179.9629 0.0443 -0.0383 179.9688 177.8511 -60.9273 61.4318 57.9427 179.1643 -58.4766 -62.2345 58.9871 -178.6538 -172.5739 -54.835 71.4394 67.4803 -174.7808 -48.5064 -53.4167 64.3222 -169.4034 -173.1153 -55.3644 70.8228 66.8136 -175.4355 -49.2483 -53.9202 63.8307 -169.9821 -25.9617 154.0953 152.9491 -26.994 -179.9316 -0.2915 0.0095 179.6495 179.9514 -2.2748 0.0104 177.7842 -0.0159 179.9123 -179.6666 0.2615 -0.0239 179.5264 -177.9249 1.6254 -179.9904 0.0025 0.0825 -179.9246 -179.9896 0.0176 0.4662 -179.5266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 61176 LenC2= 10387 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00205 0.00307 0.00373 0.00428 0.00470 0.00619 0.00694 0.00909 0.01411 0.01549 0.01555 0.01860 0.01893 0.01977 0.02151 0.02158 0.02158 0.02197 0.02214 0.02261 0.02324 0.03632 0.03689 0.03935 0.04720 0.04810 0.04929 0.04967 0.05030 0.05187 0.05285 0.05357 0.05554 0.05722 0.05935 0.05961 0.05974 0.06133 0.06518 0.08626 0.08750 0.08978 0.09305 0.12436 0.12481 0.12604 0.13070 0.15066 0.15555 0.15808 0.15882 0.15945 0.15969 0.16000 0.16000 0.16001 0.16003 0.16005 0.16025 0.16040 0.16065 0.16166 0.16233 0.16881 0.18184 0.21580 0.22052 0.22637 0.23067 0.23677 0.24736 0.24998 0.25163 0.25427 0.26079 0.28052 0.28958 0.30184 0.30309 0.30990 0.31259 0.32375 0.32596 0.33911 0.33996 0.34039 0.34163 0.34204 0.34235 0.34298 0.34359 0.34428 0.34461 0.34514 0.34563 0.34651 0.34668 0.34797 0.34969 0.35151 0.35163 0.35260 0.35375 0.36068 0.37767 0.39781 0.42451 0.43021 0.43507 0.44836 0.45298 0.45751 0.45759 0.46030 0.46493 0.47825 0.48949 0.50458 0.85968 RFO step: Lambda=-2.21353674D-07. 1 2 3 0.00213466 0.00000244 0.00000000 0.00000220 0.00000150 0.00000150 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.42944 2.92014 2.93571 2.93215 2.90534 2.76782 2.64843 1.92506 2.61246 1.92200 1.92217 2.94126 2.08679 2.07437 2.89764 2.08782 2.08194 2.89740 2.08817 2.08431 2.08197 2.07770 2.07875 2.08976 2.08366 2.08695 2.08351 2.08176 2.08667 2.08380 2.08226 2.79224 2.69302 2.69393 2.64189 2.06862 2.64701 2.07394 2.70387 2.07114 2.70431 2.07105 1.89290 1.89642 1.92268 1.90309 1.91615 1.93198 2.07470 2.08387 2.11601 2.11598 2.11169 2.05547 2.00438 1.86074 1.85149 1.95096 1.87897 1.91394 2.00836 1.85114 1.84584 1.93805 1.92328 1.89125 2.01129 1.85189 1.84631 1.93618 1.92297 1.88914 1.90076 1.90374 1.90668 1.95218 1.89420 1.90587 1.91573 1.89419 1.89697 1.92039 1.94405 1.89158 1.87875 1.96701 1.97740 1.86972 1.86748 1.89771 1.88216 1.96435 1.97644 1.86724 1.86476 1.90291 2.05728 2.15043 2.07548 2.05295 2.17174 2.05848 2.12008 2.05919 2.10390 2.11634 2.12173 2.04508 2.10128 2.09498 2.08692 2.10249 2.09370 2.08699 2.10846 2.10704 2.06769 3.11644 -0.99570 1.04345 -1.10025 1.07079 3.10995 1.01891 -3.09323 -1.05407 -1.05330 1.09651 3.10279 -3.11556 -0.96575 1.04053 1.04828 -3.08509 -1.07881 3.14063 -0.99268 1.01176 -1.08251 1.06737 3.07180 1.02717 -3.10613 -1.10170 0.51024 2.64521 -1.55593 -1.57319 0.56178 2.64382 2.60808 -1.54014 0.54191 1.25770 -0.84164 -2.89542 -2.02273 2.16112 0.10734 -0.07783 3.06687 -3.07794 0.06676 3.13650 -0.00585 0.00640 -3.13595 -2.56286 -0.47950 1.61858 1.59767 -2.60217 -0.50408 -0.50533 1.57802 -2.60708 -3.02110 -0.96323 1.20089 1.15928 -3.06603 -0.90191 -0.93641 1.12146 -2.99761 -3.02750 -0.97204 1.19619 1.15123 -3.07650 -0.90827 -0.94041 1.11504 -2.99992 0.05203 -3.09619 -3.09285 0.04211 3.13186 -0.00427 -0.00354 -3.13967 -3.13333 0.01705 0.00161 -3.13120 0.00146 -3.13670 3.13745 -0.00071 0.00237 -3.13961 3.13555 -0.00643 -3.13979 0.00254 -0.00161 3.14072 3.13789 -0.00444 -0.00331 3.13754 0.00007 0.00006 0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00007 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00006 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00007 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00114 -0.00113 -0.00116 -0.00112 -0.00110 -0.00113 0.00073 0.00071 0.00061 0.00075 0.00073 0.00063 0.00085 0.00083 0.00073 -0.00040 -0.00048 -0.00047 -0.00148 -0.00156 -0.00155 0.00073 0.00067 0.00181 0.00175 -0.00004 -0.00011 -0.00020 -0.00027 0.00039 0.00049 0.00046 -0.00002 0.00008 0.00005 0.00026 0.00037 0.00033 -0.00094 -0.00095 -0.00088 -0.00089 -0.00090 -0.00082 -0.00076 -0.00078 -0.00070 -0.00051 -0.00051 -0.00049 -0.00050 -0.00050 -0.00048 -0.00050 -0.00049 -0.00047 0.00332 0.00337 0.00338 0.00344 -0.00034 -0.00023 -0.00039 -0.00028 0.00025 0.00107 0.00031 0.00113 0.00013 0.00018 0.00002 0.00006 0.00003 0.00025 -0.00076 -0.00053 0.00014 0.00022 0.00010 0.00017 -0.00022 -0.00030 -0.00045 -0.00052 0.00008 0.00019 0.00010 0.00010 -0.00002 -0.00002 -0.00018 0.00000 0.00001 -0.00001 0.00000 -0.00012 0.00005 -0.00003 0.00006 0.00002 0.00003 -0.00003 -0.00001 0.00005 0.00007 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00005 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0.00068 0.00125 0.00127 0.00076 -0.00075 -0.00130 -0.00088 0.00113 0.00058 0.00100 0.00044 0.00031 -0.00152 -0.00165 -0.00017 -0.00006 -0.00037 -0.00026 0.00203 0.00252 0.00203 0.00186 0.00235 0.00186 0.00211 0.00260 0.00211 -0.00145 -0.00141 -0.00128 -0.00147 -0.00143 -0.00130 -0.00129 -0.00125 -0.00113 -0.00106 -0.00097 -0.00099 -0.00111 -0.00102 -0.00104 -0.00118 -0.00109 -0.00111 -0.00090 -0.00125 -0.00076 -0.00111 -0.00031 -0.00017 0.00002 0.00016 0.00033 0.00000 -0.00002 -0.00035 -0.00002 0.00004 -0.00017 -0.00011 0.00002 -0.00007 0.00034 0.00025 0.00013 0.00002 0.00007 -0.00003 -0.00013 -0.00002 -0.00005 0.00006 2.42952 2.92034 2.93580 2.93225 2.90533 2.76780 2.64825 1.92505 2.61247 1.92199 1.92216 2.94114 2.08684 2.07434 2.89770 2.08785 2.08197 2.89738 2.08816 2.08436 2.08204 2.07774 2.07874 2.08978 2.08364 2.08695 2.08346 2.08177 2.08667 2.08375 2.08226 2.79219 2.69297 2.69391 2.64192 2.06861 2.64699 2.07396 2.70388 2.07114 2.70434 2.07104 1.89285 1.89649 1.92271 1.90303 1.91616 1.93196 2.07495 2.08411 2.11575 2.11595 2.11168 2.05549 2.00476 1.86069 1.85138 1.95089 1.87897 1.91377 2.00878 1.85099 1.84583 1.93795 1.92314 1.89123 2.01139 1.85187 1.84616 1.93618 1.92299 1.88918 1.90043 1.90357 1.90655 1.95244 1.89482 1.90559 1.91598 1.89433 1.89695 1.92064 1.94382 1.89117 1.87846 1.96721 1.97757 1.86981 1.86742 1.89758 1.88209 1.96436 1.97637 1.86734 1.86477 1.90292 2.05762 2.15038 2.07518 2.05317 2.17145 2.05854 2.12003 2.05928 2.10386 2.11632 2.12154 2.04530 2.10130 2.09497 2.08691 2.10249 2.09373 2.08697 2.10849 2.10702 2.06768 3.11462 -0.99739 1.04150 -1.10212 1.06906 3.10794 1.01709 -3.09492 -1.05604 -1.05477 1.09507 3.10125 -3.11707 -0.96723 1.03896 1.04683 -3.08651 -1.08033 3.13882 -0.99444 1.00997 -1.08437 1.06556 3.06997 1.02528 -3.10797 -1.10356 0.51138 2.64637 -1.55527 -1.57202 0.56297 2.64451 2.60932 -1.53887 0.54267 1.25695 -0.84294 -2.89630 -2.02159 2.16170 0.10834 -0.07739 3.06718 -3.07946 0.06512 3.13632 -0.00591 0.00602 -3.13621 -2.56082 -0.47698 1.62061 1.59953 -2.59981 -0.50222 -0.50322 1.58062 -2.60497 -3.02255 -0.96464 1.19960 1.15782 -3.06746 -0.90322 -0.93771 1.12020 -2.99874 -3.02856 -0.97301 1.19519 1.15012 -3.07752 -0.90931 -0.94160 1.11395 -3.00103 0.05114 -3.09744 -3.09361 0.04100 3.13155 -0.00444 -0.00352 -3.13951 -3.13300 0.01705 0.00159 -3.13155 0.00143 -3.13667 3.13728 -0.00082 0.00239 -3.13967 3.13589 -0.00618 -3.13965 0.00257 -0.00153 3.14069 3.13776 -0.00446 -0.00336 3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.008035 0.002135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.267498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 12 5 6 7 8 9 12 36 18 41 42 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 13 14 15 16 37 17 38 18 39 18 40 1.2856 1.5453 1.5535 1.5516 1.5374 1.4647 1.4015 1.0187 1.3825 1.0171 1.0172 1.5564 1.1043 1.0977 1.5334 1.1048 1.1017 1.5332 1.105 1.103 1.1017 1.0995 1.1 1.1059 1.1026 1.1044 1.1025 1.1016 1.1042 1.1027 1.1019 1.4776 1.4251 1.4256 1.398 1.0947 1.4007 1.0975 1.4308 1.096 1.4311 1.096 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 7 9 9 12 18 18 41 2 2 2 9 9 19 2 2 2 10 10 21 2 2 2 11 11 23 2 2 2 25 25 26 3 3 3 5 5 28 6 6 6 30 30 31 7 7 7 33 33 34 1 1 3 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 12 36 36 41 42 42 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 13 13 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 108.4549 108.6566 110.1614 109.0389 109.7873 110.6944 118.8715 119.3969 121.2384 121.2365 120.9908 117.7696 114.8427 106.6126 106.0828 111.7816 107.6573 109.6607 115.0708 106.0626 105.7591 111.0422 110.196 108.3605 115.2387 106.1055 105.7858 110.9347 110.1783 108.2395 108.9055 109.0761 109.2444 111.8514 108.5295 109.1984 109.7632 108.5291 108.6883 110.0303 111.3858 108.3794 107.6444 112.7012 113.2967 107.1271 106.9989 108.7307 107.8397 112.549 113.2415 106.9849 106.8432 109.0286 117.8733 123.2103 118.9161 117.6254 124.4315 117.9421 121.4716 117.9829 120.5448 121.2575 121.5661 117.1746 120.3945 120.0336 119.5716 120.464 119.9601 119.5759 120.8059 120.7243 118.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 12 12 12 36 36 36 9 9 36 36 41 41 42 42 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 3 3 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 5 28 29 5 28 29 1 13 1 13 16 17 16 17 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 4 17 4 17 4 16 4 178.5588 -57.0495 59.7855 -63.0398 61.3519 178.1869 58.3794 -177.2288 -60.3938 -60.3499 62.8254 177.7767 -178.5087 -55.3334 59.6179 60.0622 -176.7625 -61.8112 179.9448 -56.8762 57.9693 -62.0232 61.1558 176.0013 58.8526 -177.9684 -63.1229 29.2345 151.5595 -89.1482 -90.1374 32.1875 151.4799 149.4318 -88.2432 31.0491 72.0608 -48.2224 -165.8953 -115.8937 123.8231 6.1502 -4.4596 175.7188 -176.3532 3.8252 179.7081 -0.3351 0.3667 -179.6766 -146.8408 -27.4736 92.7379 91.5396 -149.0932 -28.8817 -28.9532 90.414 -149.3745 -173.0963 -55.1891 68.8058 66.422 -175.6708 -51.6759 -53.6525 64.2548 -171.7504 -173.4628 -55.694 68.5365 65.9605 -176.2707 -52.0403 -53.8818 63.8871 -171.8825 2.9813 -177.3988 -177.2072 2.4127 179.4424 -0.2447 -0.2027 -179.8898 -179.5264 0.9768 0.0923 -179.4044 0.0835 -179.7199 179.7626 -0.0408 0.1358 -179.8863 179.6539 -0.3683 -179.8965 0.1458 -0.0922 179.9501 179.7881 -0.2542 -0.1899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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4.072479 3.734034 5.082165 5.832712 6.246918 0.000000 3.907944 2.868789 5.147479 9.618605 3.410685 2.207196 4.301912 2.741572 4.644601 1.102548 4.781939 4.822373 5.925311 6.154181 7.071426 7.403543 8.187631 8.358272 3.969771 2.839174 3.120602 2.581072 4.750959 4.959829 2.518719 2.545984 3.833865 4.683490 5.533263 1.775497 0.000000 4.041700 2.979462 4.584795 9.110896 2.839397 2.213797 4.356530 3.598302 4.261785 1.101622 5.226587 4.513126 5.504826 5.990431 6.382918 7.162688 7.496570 7.866407 2.978639 2.165092 2.527807 3.111789 4.412713 5.026222 3.343981 3.814262 4.629522 4.719830 5.018343 1.773284 1.791436 0.000000 6.772710 3.524592 6.492059 12.935724 4.660500 4.094684 2.146499 4.026810 5.029627 5.577550 1.104219 7.227426 8.693362 9.560505 9.450107 10.940778 10.846038 11.554855 4.773851 5.565263 4.170004 3.695363 2.534265 2.442374 5.092175 4.069443 3.741724 4.784194 4.857015 6.074245 5.873838 6.218604 0.000000 5.799501 2.871952 6.116402 12.208599 4.286784 3.458357 2.205320 2.751792 4.746845 4.702434 1.102697 6.524057 7.993397 8.642185 8.965620 10.039019 10.322772 10.834126 4.751663 4.946868 3.996412 2.900844 3.118777 2.576880 3.846513 2.519535 2.519124 4.265954 4.958699 5.252229 4.701428 5.492434 1.773872 0.000000 6.546316 2.978267 6.601620 12.830661 4.355241 2.872723 2.213214 3.592147 5.228964 4.291863 1.101886 7.151974 8.611646 9.358917 9.477998 10.744491 10.850952 11.455178 4.432285 5.036476 3.001799 2.190015 2.527437 3.112513 4.631832 3.320038 3.791566 5.114628 5.328751 4.572742 4.662890 5.086007 1.771595 1.795104 0.000000 3.229698 4.612693 1.018696 6.347161 3.205266 5.702978 5.159368 5.020690 2.155866 5.904754 6.635545 2.117240 2.678696 4.086586 2.630053 5.072361 3.986252 5.055006 3.474171 3.296110 5.788723 6.638003 5.208113 4.671583 4.586161 6.095321 5.030292 2.878812 2.325607 6.929119 6.061540 5.311940 7.083633 6.901734 7.305901 0.000000 2.478262 6.091210 4.041609 4.612118 5.332189 6.791934 7.351899 5.451348 4.988844 6.118194 8.404467 2.646111 2.166354 1.094667 3.427863 2.169861 3.915312 3.451410 6.174975 4.553662 7.465335 7.512111 7.890823 7.124197 4.378663 6.111235 5.721238 4.872621 5.958467 7.025197 5.538313 5.666601 9.224620 8.139877 8.932704 4.596149 0.000000 4.128073 6.397604 2.690203 4.581575 4.947245 7.322489 7.119138 6.666371 4.093089 7.202009 8.589718 2.849743 2.207874 3.454141 1.097481 3.920593 2.137918 3.433237 5.174431 4.702230 7.421359 8.314306 7.150184 6.671334 6.006139 7.696957 6.750877 4.685622 4.337790 8.170087 7.277223 6.429641 9.085735 8.804579 9.216197 2.017619 4.355873 0.000000 4.888269 8.490369 5.895026 2.689926 7.557647 9.128809 9.731794 7.945548 7.113248 8.332943 10.859762 4.648729 3.453033 2.165527 3.919750 1.096001 3.454375 2.190049 8.257840 6.753855 9.708917 9.911124 10.178757 9.456395 6.874249 8.604940 8.190696 7.117761 7.952343 9.152525 7.808379 7.726878 11.651889 10.628614 11.386874 6.109008 2.502918 5.016554 0.000000 5.865888 8.669024 5.021683 2.688616 7.247174 9.488435 9.510016 8.783070 6.470828 9.121940 10.956825 4.732169 3.453237 3.916771 2.167131 3.454317 1.095950 2.190264 7.493863 6.814998 9.631991 10.490154 9.567820 9.072392 7.972596 9.755659 8.898691 6.947260 6.775017 10.022986 9.090573 8.267797 11.493781 11.100613 11.564157 4.456698 5.011242 2.449430 4.363869 0.000000 7.194331 10.448899 7.004140 1.017078 9.139999 11.174868 11.462245 10.324434 8.460895 10.564989 12.832358 6.323511 4.854097 4.548496 4.057230 3.374559 2.665528 2.098553 9.515617 8.524890 11.452974 12.133603 11.635427 11.063690 9.373642 11.192732 10.486624 8.780804 8.936422 11.403790 10.356890 9.725690 13.462966 12.842250 13.414330 6.647144 5.509866 4.737426 3.704654 2.474790 0.000000 6.894026 10.387533 7.268264 1.017166 9.237146 11.051888 11.533736 10.047442 8.661821 10.298757 12.796835 6.296252 4.851549 4.051843 4.549521 2.663010 3.372618 2.096164 9.762034 8.502704 11.476070 11.934998 11.837915 11.188854 9.017255 10.806929 10.251403 8.832791 9.313210 11.105025 9.927869 9.543662 13.514615 12.679396 13.351025 7.149761 4.776327 5.483535 2.472620 3.703239 1.741577 0.000000 1.1641840 0.1450950 0.1391399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 220 220 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 61176 LenC2= 10482 LenP2D= 33166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 220 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -785.695722947018 -785.638001508537 0.057721438480 -785.918856735260 -0.280855226722 -785.962688450925 -0.043831715665 -786.081428983337 -0.118740532411 -786.089062107863 -0.007633124527 -786.089819146873 -0.000757039009 -786.089879212417 -0.000060065544 -786.089887511620 -0.000008299203 -786.090027143236 -0.000139631615 -786.090027060664 0.000000082571 -786.090027573840 -0.000000513176 -786.090027768898 -0.000000195058 -786.090027794711 -0.000000025814 -786.090027796830 -0.000000002119 -786.090027796992 -0.000000000162 -786.090027797000 -0.000000000008 -786.090027797047 -0.000000000047 -786.090027797 18 7.832461419406e+02 -4.460920009380e+03 1.567031636651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87106192e+00 1.04225438e+00 1.56617021e+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 42 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039390113 -0.040887946 -0.035676362 0.002380271 0.001477897 -0.001508803 0.000585580 -0.002433177 0.007369885 -0.020313899 -0.001378117 -0.005439101 0.002811233 0.000574656 -0.002702513 0.002504184 -0.013333053 -0.003063747 -0.014358444 0.000647240 -0.005754620 0.000350048 -0.003055031 -0.005917640 0.012416133 0.015403589 -0.008913118 -0.002419736 -0.015268762 0.015320313 -0.013873234 0.015830880 0.006506462 0.038210316 0.021490833 0.027014357 -0.048369941 0.008578713 -0.006628677 0.022439734 -0.019361208 0.001452397 0.024098459 0.018906703 0.011816118 -0.006968196 -0.020991614 -0.005769694 -0.009458727 0.021691598 0.001240685 0.046137282 0.003944957 0.013749625 -0.000325798 0.002100295 0.004603814 -0.000289285 -0.003798954 -0.000548947 0.000514066 0.003270784 0.003882969 -0.003509073 0.005264686 -0.001597675 0.002407962 0.000699241 0.004383689 0.006937274 0.000180200 -0.001499767 0.002045954 -0.001293201 -0.000895668 -0.002072058 -0.001005715 -0.000553506 0.000104254 0.001622929 -0.001943331 -0.001635977 -0.004917783 -0.004893315 -0.009852151 0.006666914 -0.000962116 -0.003635144 -0.002999029 0.002682969 -0.000599480 -0.000614908 -0.005106232 0.005167959 -0.001721831 0.000661646 -0.001239030 0.005133181 -0.000661537 0.000343893 -0.002324015 -0.004670633 -0.003995252 -0.002519517 0.002702582 0.006469056 0.000424833 0.002486303 -0.005518206 -0.002239140 -0.003173326 -0.004970103 0.004966780 -0.001986181 0.004571423 -0.003994868 0.000695258 0.004146065 0.004716161 0.001427262 0.003886855 0.002441355 0.001299868 0.004265845 -0.001896559 0.000570310 0.048369941 0.012037636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.125493968325 -786.126030802799 -0.000536834475 -786.126031802303 -0.000000999503 -786.126154670805 -0.000122868503 -786.126151686410 0.000002984395 -786.126155488128 -0.000003801718 -786.126155461806 0.000000026323 -786.126155517266 -0.000000055460 -786.126155521842 -0.000000004577 -786.126155522192 -0.000000000349 -786.126155522191 0.000000000000 -786.126155522 11 7.820596600904e+02 -4.462007022853e+03 1.568591053903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.09977 0.16083 1.17425 0.81395 0.74278 0.47160 0.87666 0.90126 0.86091 -0.07744 -0.15534 0.10927 1.17441 0.81400 0.75617 0.56042 0.93182 0.88758 0.78207 0.07155 0.15186 0.20432 1.17439 0.81401 0.75173 0.55378 0.92167 0.88636 0.79853 0.06789 0.14338 0.20117 1.17431 0.81413 0.74441 0.55693 0.91614 0.89160 0.82852 0.11797 0.15188 0.21268 1.17431 0.81413 0.74478 0.54265 0.91704 0.88193 0.83562 0.16415 0.12500 0.22474 1.17447 0.81409 0.77429 0.30883 0.83662 0.90584 0.80388 -0.06286 -0.13874 0.07356 0.51361 0.22945 0.50943 0.16951 0.51285 0.23194 0.51384 0.22431 0.51272 0.23050 0.51521 0.21424 0.49523 0.15771 0.51053 0.23043 0.51040 0.23637 0.51083 0.23347 0.51452 0.23365 0.50341 0.23705 0.50807 0.23327 0.50992 0.24419 0.50314 0.23263 0.50877 0.23925 0.51002 0.24750 0.49395 0.18636 0.51003 0.21879 0.51953 0.28923 0.51320 0.25141 0.51352 0.25342 0.49197 0.18300 0.49164 0.18178 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 42 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.334588 -0.090821 -0.415746 -0.672337 -0.343807 -0.309982 -0.307741 -0.640558 -0.404809 -0.692753 -0.698627 0.185476 0.282092 -0.334201 -0.312908 -0.408576 -0.424357 0.510020 0.256942 0.321055 0.255217 0.261846 0.256777 0.270551 0.347055 0.259038 0.253233 0.255704 0.251830 0.259538 0.258667 0.245891 0.264229 0.251981 0.242485 0.319691 0.271180 0.191244 0.235389 0.233064 0.325032 0.326587 1.00000 -3.31962131e+00 9.39738468e-01 9.97962630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4376 2.3886 2.5366 9.1287 14.7116 -90.4335 -104.1105 -5.8891 1.0673 2.9094 74.6557 -30.4894 -44.1664 -5.8891 1.0673 2.9094 135.6594 -3.4018 -15.9513 15.0952 -24.3890 22.3383 -6.6869 -4.2698 0.2730 32.3818 -4643.8761 -838.8472 -509.1247 -178.1707 178.5962 106.5838 33.5221 -8.4428 12.9525 -1349.5605 -1485.9787 -218.0614 65.3508 -19.5143 64.4785 0 -786.1261555 7.177E-9 2.732E-5 55.5046939,-22.6680873,-32.8366066,-4.3783872,0.7935402,2.1630845 C01 [X(C14H24N3O1)] -2.7345408 0.879267 0.8885656 @ -0.000005068 -0.000058050 -0.000051086 -0.000018091 -0.000003980 0.000020544 0.000022963 0.000020656 -0.000017096 0.000000786 0.000006927 0.000000772 0.000045478 0.000081685 -0.000091978 0.000023549 -0.000017229 -0.000003516 -0.000082547 -0.000009967 -0.000015973 0.000090879 0.000016458 -0.000058795 0.000020581 -0.000065646 0.000094714 -0.000017104 -0.000024981 -0.000010172 -0.000013971 0.000003800 -0.000038360 -0.000016329 0.000052122 0.000099372 -0.000021163 -0.000022498 -0.000011908 -0.000002004 0.000007586 0.000012955 0.000022720 0.000012128 0.000005621 -0.000011487 0.000005237 -0.000000508 -0.000027967 0.000011334 0.000006619 0.000022508 -0.000017610 0.000005591 0.000007275 0.000007634 0.000018230 0.000011506 0.000020972 0.000001261 -0.000009414 0.000005729 0.000005513 -0.000004082 -0.000007458 -0.000007743 -0.000000693 0.000000854 -0.000002837 0.000006192 -0.000005879 -0.000004962 -0.000002946 -0.000012522 0.000051552 -0.000024416 0.000006356 -0.000010485 -0.000043699 0.000005882 0.000010348 -0.000016020 0.000030326 -0.000040519 -0.000001207 -0.000022729 -0.000011048 -0.000013453 0.000018386 0.000004382 0.000007907 -0.000003802 0.000020460 0.000004596 -0.000005970 -0.000013193 0.000008156 -0.000001515 0.000001122 0.000005543 0.000002426 0.000004912 0.000015377 -0.000005592 -0.000002220 0.000038155 -0.000023995 -0.000006779 0.000008650 -0.000000349 0.000002938 -0.000029020 0.000000490 -0.000000816 0.000000061 -0.000001763 0.000009767 -0.000000752 -0.000004729 0.000004018 -0.000001866 0.000000394 0.000005468 0.000000422 -0.000001121 0.000013834 226.1692999999999 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000057227 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 1 1 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24609.inp" -scrdir="/scratch/" chk=000057227-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 000057227 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000268 0.000064 0.103063 0.026803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.065215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.2301453115 228 528 228 68 68 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 42 42 42 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 0 226.1692999999999 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681598 0.000000 2.302532 3.794413 0.000000 6.474806 9.858833 6.565274 0.000000 2.998039 1.545274 2.471730 8.626500 0.000000 4.607692 1.553509 4.920351 10.567906 2.514184 0.000000 4.877826 1.551628 4.513821 10.940036 2.515839 2.528553 0.000000 3.162846 1.537440 4.060198 9.631130 2.527704 2.528679 2.541119 0.000000 2.715307 2.613682 1.464668 7.996001 1.556448 3.945776 3.088575 3.064029 0.000000 4.329358 2.604489 5.085174 9.903909 3.051635 1.533363 3.936273 3.071652 4.499563 0.000000 5.974135 2.605217 5.940520 12.259502 3.926368 3.086251 1.533240 3.079583 4.515500 4.527418 0.000000 1.285605 4.217616 1.401488 5.724027 3.108181 5.206223 5.246503 4.070073 2.468140 5.018701 6.537353 0.000000 2.432471 5.657380 2.479927 4.248478 4.470367 6.533190 6.702987 5.489649 3.820560 6.152159 8.013117 1.477588 0.000000 2.849319 6.429410 3.758120 3.718664 5.439975 7.186444 7.614159 5.997468 4.948876 6.580819 8.799701 2.483326 1.425086 0.000000 3.740742 6.560038 2.962162 3.721312 5.197037 7.442116 7.453513 6.617133 4.425523 7.142962 8.864487 2.568561 1.425566 2.442743 0.000000 4.247289 7.802395 4.939549 2.446323 6.753501 8.510561 8.982123 7.391967 6.232275 7.822650 10.190813 3.784660 2.462852 1.398031 2.823752 0.000000 4.895341 7.912685 4.361907 2.445537 6.559411 8.730166 8.847370 7.908079 5.824322 8.304940 10.249252 3.842500 2.463040 2.820823 1.400737 2.459136 0.000000 5.122789 8.486267 5.207482 1.382456 7.262091 9.233395 9.560135 8.271421 6.627279 8.631834 10.877499 4.341792 2.866024 2.454771 2.458167 1.430826 1.431059 0.000000 3.973886 2.140801 3.014343 9.089354 1.104279 2.670296 2.710421 3.459753 2.217548 3.320233 4.149602 3.869044 5.090482 6.163561 5.589908 7.400616 6.928022 7.758687 0.000000 2.428490 2.129002 2.481430 7.953479 1.097709 2.683399 3.446114 2.711505 2.159621 2.614418 4.718011 2.653695 3.903576 4.713155 4.761937 6.009022 6.048539 6.607808 1.800019 0.000000 5.275475 2.140987 5.154075 10.923710 2.714617 1.104829 2.664949 3.456846 4.178712 2.188242 3.335264 5.656283 6.938887 7.731237 7.676934 9.016206 8.970483 9.601646 2.400276 3.046105 0.000000 5.332964 2.134676 5.820311 11.490707 3.444323 1.101714 2.695702 2.720289 4.733598 2.175178 2.650786 6.065205 7.429345 8.005400 8.407433 9.350986 9.701047 10.151797 3.654234 3.679869 1.789202 0.000000 5.446907 2.140062 4.718343 11.184570 2.665727 2.715203 1.105011 3.466204 3.369627 4.144291 2.186914 5.624672 7.017536 8.040846 7.607628 9.366702 8.996800 9.820833 2.388213 3.649933 2.381175 3.037578 0.000000 4.665936 2.134299 4.089135 10.569239 2.669355 3.457614 1.102968 2.747874 2.627372 4.723003 2.175784 4.916184 6.352783 7.322515 7.042530 8.672304 8.437795 9.194151 3.011020 3.666723 3.644247 3.699659 1.789002 0.000000 2.194026 2.162214 3.573511 8.642357 2.538160 3.014704 3.430088 1.101730 2.957944 3.052202 4.157997 3.258509 4.593238 4.972257 5.816578 6.357556 7.043421 7.299698 3.588925 2.313271 3.943935 3.432264 4.232088 3.524027 0.000000 4.016932 2.162746 5.127238 10.455620 3.425869 2.552438 3.012079 1.099474 4.144450 3.014885 3.043398 5.039290 6.407785 6.773208 7.594520 8.147860 8.848537 9.118162 4.234816 3.516468 3.594516 2.329551 3.937619 3.443490 1.823284 0.000000 3.438589 2.165325 4.125038 9.814953 3.009255 3.430498 2.568425 1.100026 3.031366 4.151313 3.006067 4.246134 5.668773 6.227841 6.746960 7.614497 8.049495 8.454750 3.942453 3.410295 4.234712 3.521681 3.615098 2.371973 1.787219 1.792856 0.000000 2.555635 2.672061 2.097047 8.242522 2.196479 4.162896 3.075248 2.587394 1.105853 4.754827 4.274990 2.665519 4.060938 4.998889 4.859641 6.326071 6.217936 6.873149 3.075410 2.708116 4.614272 4.758622 3.676991 2.436973 2.529239 3.672189 2.242285 0.000000 3.783115 3.155679 2.096658 8.573938 2.211313 4.471728 3.119564 3.839421 1.102625 5.249175 4.566896 3.362602 4.561863 5.805099 4.895634 7.012431 6.277018 7.239158 2.422944 3.040945 4.487945 5.213616 3.170812 2.489862 3.941434 4.878694 3.652758 1.790985 0.000000 5.387348 3.522863 6.146572 10.742903 4.065577 2.144151 4.671572 4.009895 5.558252 1.104364 5.040608 6.076531 7.145084 7.509904 8.108900 8.696797 9.222944 9.512438 4.163879 3.665466 2.536141 2.437692 4.773463 5.573461 4.072479 3.734033 5.082165 5.832712 6.246918 0.000000 3.907944 2.868788 5.147479 9.618606 3.410684 2.207195 4.301911 2.741572 4.644602 1.102548 4.781939 4.822373 5.925311 6.154181 7.071426 7.403544 8.187631 8.358273 3.969770 2.839175 3.120602 2.581072 4.750959 4.959829 2.518719 2.545983 3.833865 4.683490 5.533263 1.775496 0.000000 4.041700 2.979462 4.584795 9.110897 2.839396 2.213796 4.356529 3.598302 4.261785 1.101622 5.226587 4.513126 5.504826 5.990431 6.382918 7.162689 7.496570 7.866408 2.978639 2.165093 2.527806 3.111789 4.412712 5.026222 3.343980 3.814261 4.629521 4.719829 5.018343 1.773284 1.791435 0.000000 6.772710 3.524591 6.492058 12.935724 4.660500 4.094684 2.146499 4.026809 5.029627 5.577549 1.104218 7.227426 8.693361 9.560505 9.450107 10.940778 10.846038 11.554855 4.773851 5.565263 4.170003 3.695362 2.534266 2.442374 5.092175 4.069442 3.741724 4.784193 4.857015 6.074244 5.873837 6.218603 0.000000 5.799501 2.871952 6.116401 12.208599 4.286784 3.458356 2.205320 2.751792 4.746845 4.702433 1.102697 6.524057 7.993397 8.642184 8.965620 10.039019 10.322771 10.834126 4.751663 4.946868 3.996411 2.900843 3.118777 2.576880 3.846513 2.519535 2.519124 4.265953 4.958698 5.252228 4.701427 5.492433 1.773871 0.000000 6.546316 2.978267 6.601620 12.830662 4.355242 2.872723 2.213214 3.592147 5.228964 4.291862 1.101886 7.151975 8.611646 9.358917 9.477999 10.744491 10.850952 11.455178 4.432286 5.036477 3.001799 2.190015 2.527437 3.112514 4.631832 3.320038 3.791567 5.114628 5.328751 4.572742 4.662889 5.086006 1.771595 1.795104 0.000000 3.229698 4.612693 1.018695 6.347162 3.205265 5.702977 5.159367 5.020690 2.155866 5.904753 6.635544 2.117240 2.678697 4.086587 2.630054 5.072362 3.986252 5.055007 3.474170 3.296110 5.788723 6.638003 5.208113 4.671582 4.586160 6.095320 5.030292 2.878812 2.325606 6.929119 6.061540 5.311940 7.083632 6.901733 7.305901 0.000000 2.478261 6.091209 4.041609 4.612119 5.332189 6.791933 7.351898 5.451347 4.988844 6.118194 8.404467 2.646110 2.166353 1.094667 3.427863 2.169862 3.915312 3.451411 6.174974 4.553661 7.465335 7.512111 7.890823 7.124196 4.378662 6.111234 5.721238 4.872621 5.958467 7.025196 5.538313 5.666600 9.224619 8.139876 8.932704 4.596149 0.000000 4.128072 6.397603 2.690202 4.581576 4.947245 7.322489 7.119137 6.666370 4.093089 7.202008 8.589718 2.849742 2.207874 3.454140 1.097480 3.920593 2.137919 3.433237 5.174430 4.702229 7.421358 8.314305 7.150184 6.671333 6.006138 7.696956 6.750876 4.685622 4.337790 8.170086 7.277222 6.429641 9.085734 8.804578 9.216196 2.017619 4.355873 0.000000 4.888269 8.490369 5.895026 2.689926 7.557647 9.128809 9.731794 7.945548 7.113248 8.332943 10.859762 4.648729 3.453033 2.165527 3.919750 1.096001 3.454375 2.190049 8.257840 6.753855 9.708917 9.911124 10.178757 9.456395 6.874249 8.604940 8.190696 7.117762 7.952343 9.152525 7.808379 7.726878 11.651889 10.628613 11.386874 6.109009 2.502919 5.016554 0.000000 5.865889 8.669024 5.021683 2.688617 7.247174 9.488435 9.510015 8.783070 6.470828 9.121940 10.956825 4.732169 3.453238 3.916771 2.167131 3.454316 1.095951 2.190265 7.493863 6.814997 9.631991 10.490154 9.567820 9.072391 7.972596 9.755659 8.898691 6.947260 6.775018 10.022986 9.090573 8.267797 11.493781 11.100612 11.564157 4.456699 5.011242 2.449430 4.363869 0.000000 7.194332 10.448900 7.004140 1.017078 9.139999 11.174868 11.462245 10.324434 8.460896 10.564989 12.832358 6.323511 4.854098 4.548496 4.057231 3.374559 2.665528 2.098553 9.515617 8.524890 11.452974 12.133604 11.635428 11.063690 9.373642 11.192732 10.486624 8.780804 8.936423 11.403791 10.356891 9.725690 13.462966 12.842250 13.414331 6.647145 5.509866 4.737427 3.704655 2.474790 0.000000 6.894026 10.387533 7.268265 1.017166 9.237146 11.051888 11.533736 10.047442 8.661821 10.298757 12.796835 6.296251 4.851549 4.051842 4.549521 2.663009 3.372618 2.096164 9.762034 8.502704 11.476071 11.934998 11.837916 11.188853 9.017255 10.806929 10.251403 8.832791 9.313211 11.105025 9.927869 9.543662 13.514615 12.679396 13.351026 7.149761 4.776328 5.483536 2.472620 3.703239 1.741577 0.000000 C14H24N3O(1+) 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 0 226.1692999999999 AuxInfo=1/0/N:10,11,8,6,7,14,15,16,17,9,5,13,18,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.4,18.1/rA:42O1N4NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s7;s1s3;s12;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1641840 0.1450949 0.1391399 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= 61176 LenC2= 10482 LenP2D= 33166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 220 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -785.752134665252 -785.868157693963 -0.116023028711 -785.946354267087 -0.078196573124 -785.328557719851 0.617796547236 -786.078976628753 -0.750418908902 -786.123880378390 -0.044903749637 -786.125935550174 -0.002055171783 -786.126032656697 -0.000097106523 -786.126076588914 -0.000043932217 -786.126085025245 -0.000008436331 -786.126172137279 -0.000087112034 -786.126171849093 0.000000288186 -786.126172430347 -0.000000581254 -786.126172589330 -0.000000158982 -786.126172616031 -0.000000026701 -786.126172616513 -0.000000000482 -786.126172616554 -0.000000000040 -786.126172616578 -0.000000000024 -786.126172617 18 7.820597234722e+02 -4.462007294374e+03 1.568591252974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791318. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 7.09D+02 2.30D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.17D+02 2.46D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.65D-01 1.22D-01. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.47D-04 2.36D-03. 61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.09D-08 9.51D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.68D-13 9.97D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.62D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.197 -12.871 151.769 -11.523 -18.340 124.057 501.751 -19.267 281.430 -35.979 -64.128 221.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3089.500S 2017-05-23T22:42:16.000+02:00 -18.82852 -14.25579 -14.13282 -14.09981 -10.09804 -10.09137 -10.08806 -10.07995 -10.07043 -10.06276 -10.04562 -10.02827 -10.02208 -10.00398 -9.99776 -9.99118 -9.99110 -9.98669 -1.05465 -1.04166 -0.94829 -0.93383 -0.85656 -0.84972 -0.83906 -0.81611 -0.78159 -0.76544 -0.76004 -0.72319 -0.72006 -0.67025 -0.65986 -0.64579 -0.63441 -0.60270 -0.60183 -0.58829 -0.58381 -0.56458 -0.56246 -0.55278 -0.54071 -0.52437 -0.51829 -0.50115 -0.49348 -0.48954 -0.48451 -0.48363 -0.47828 -0.47154 -0.47116 -0.46244 -0.46119 -0.45823 -0.45208 -0.44843 -0.44377 -0.44214 -0.42362 -0.42206 -0.38695 -0.35877 -0.32677 -0.31337 -0.30586 -0.26620 -0.15512 -0.12225 -0.10699 -0.07259 -0.06937 -0.06453 -0.06236 -0.05820 -0.05121 -0.05022 -0.04404 -0.02566 -0.02163 -0.01791 -0.00341 0.00416 0.01093 0.01492 0.02268 0.02488 0.02826 0.03000 0.03059 0.03899 0.04915 0.05535 0.06196 0.06486 0.06918 0.07402 0.07618 0.07954 0.08296 0.08770 0.09902 0.10860 0.11631 0.12588 0.13173 0.13423 0.13987 0.14842 0.15901 0.16406 0.16700 0.17637 0.17797 0.19074 0.19395 0.19795 0.20338 0.21557 0.22151 0.22609 0.23045 0.23424 0.23765 0.24720 0.26594 0.26895 0.27781 0.28229 0.28761 0.29462 0.30009 0.30147 0.30347 0.30936 0.31104 0.31655 0.32673 0.32979 0.33803 0.35088 0.35849 0.36654 0.37230 0.38513 0.39825 0.40447 0.41389 0.43375 0.44612 0.45749 0.49746 0.52221 0.53449 0.55152 0.56988 0.57213 0.58115 0.61370 0.61968 0.63638 0.65225 0.68575 0.69659 0.71656 0.72801 0.74579 0.76618 0.77854 0.79731 0.80312 0.81381 0.82420 0.84491 0.85217 0.85627 0.87412 0.87568 0.89659 0.90880 0.91866 0.92806 0.94468 0.95614 0.95980 0.96594 0.98669 0.99931 1.01365 1.02639 1.02678 1.05185 1.06352 1.07967 1.11320 1.12341 1.15533 1.16059 1.17966 1.20187 1.20998 1.24633 1.25679 1.27627 1.33246 1.37484 1.41059 1.45328 1.64208 22.19960 22.32133 22.40966 22.41493 22.41770 22.45618 22.48497 22.49688 22.49756 22.50230 22.50725 22.59598 22.62859 22.69550 31.32844 31.40075 31.40312 41.48586 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 42 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.334548 -0.090727 -0.415760 -0.672294 -0.343991 -0.309893 -0.307765 -0.640540 -0.404736 -0.692856 -0.698597 0.185473 0.282147 -0.334297 -0.312878 -0.408551 -0.424337 0.509943 0.256949 0.321120 0.255174 0.261796 0.256769 0.270570 0.347076 0.259022 0.253233 0.255702 0.251808 0.259556 0.258683 0.245931 0.264227 0.251966 0.242466 0.319673 0.271206 0.191240 0.235383 0.233041 0.325029 0.326588 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.334548 -0.090727 -0.096087 -0.020677 0.234078 0.207077 0.219574 0.218791 0.102774 0.071314 0.060061 0.185473 0.282147 -0.063091 -0.121639 -0.173167 -0.191296 0.509943 1.00000 2.76092727e+00 -7.13782556e-01 9.53139536e-01 2.93197001e+02 -1.28710001e+01 1.51769108e+02 -1.15231237e+01 -1.83399148e+01 1.24056962e+02 -13.8847 -6.9920 -0.0005 -0.0001 0.0004 4.0804 12.0194 30.3833 45.7291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0106 29.8323 45.6025 60.1606 85.9693 110.0221 118.0113 130.5872 140.0464 193.4843 218.9039 239.8728 257.1484 260.5143 269.4144 285.6333 300.3954 331.9583 366.4111 373.7876 385.3647 393.5822 402.1743 436.3300 439.8167 476.9108 478.5471 495.3677 501.6866 518.9083 542.1136 614.1585 633.7518 684.8086 690.4855 752.0184 758.8032 792.1264 802.7700 804.9693 811.2411 834.8215 847.4027 852.8367 902.5293 933.6937 935.5846 989.5294 991.0998 1013.1742 1019.9843 1026.4088 1028.1644 1037.2340 1070.6051 1082.1320 1112.6906 1127.6704 1139.5824 1151.6091 1167.9550 1190.2444 1200.7875 1201.6794 1260.5238 1289.6868 1293.5075 1309.1298 1314.6692 1319.1499 1343.1170 1347.9646 1362.4667 1374.5971 1386.9090 1390.4557 1410.7534 1417.8208 1433.2604 1448.7337 1457.7457 1458.0999 1464.6046 1468.2660 1478.0800 1479.2739 1481.1538 1484.5691 1490.4738 1492.7723 1507.9165 1520.2952 1547.1123 1582.2565 1635.4735 1654.2972 3006.9579 3008.5831 3009.7196 3012.4954 3021.8761 3026.6205 3036.7989 3082.7242 3086.2872 3094.5242 3098.0721 3099.8094 3111.5519 3119.0270 3122.1698 3127.1276 3135.6406 3140.9932 3144.8759 3144.9893 3166.3017 3552.5269 3585.4585 3689.4539 3.3166 4.3958 3.9276 4.6432 2.0219 2.1911 5.1688 3.9168 2.7411 2.3047 1.6001 1.6389 1.4731 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