Gaussian 09 GINC-KIMIK2067 CBGUSER 000116250 EM64L-G09RevD.01 22-Aug-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 270.17549999999983 0 1 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14240.inp" -scrdir="/scratch/" chk=000116250.chk nprocshared=4 mem=3GB #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 000116250 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 18 18 19 20 20 20 21 21 21 12 17 14 20 15 21 17 10 11 7 8 22 23 9 24 25 10 26 27 28 29 30 31 12 32 33 34 35 14 16 17 15 18 19 36 19 37 38 39 40 41 42 43 44 1.4217 1.3617 1.3641 1.4254 1.3622 1.4262 1.2212 1.2857 1.4591 1.5304 1.5264 1.0972 1.0966 1.5208 1.0962 1.0959 1.5053 1.0954 1.0952 1.0946 1.0947 1.0946 1.1047 1.5177 1.0972 1.0954 1.0961 1.0957 1.395 1.3949 1.4848 1.3949 1.395 1.3947 1.0867 1.3949 1.0844 1.0863 1.0947 1.0946 1.0934 1.095 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 14 15 10 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 5 5 8 5 5 5 12 12 32 1 1 1 11 11 34 14 14 16 2 2 13 3 3 14 13 13 19 1 1 4 15 15 19 16 16 18 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 20 21 11 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 8 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 17 17 13 15 15 14 18 18 19 36 36 4 13 13 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.0522 116.9669 117.0275 114.6139 112.4451 109.2235 109.615 109.6209 108.7265 107.0633 111.416 109.8476 110.5117 109.1113 108.6187 107.2278 111.0658 110.7138 109.4189 109.9095 107.4811 108.1494 111.0355 110.2153 110.9792 108.091 108.3592 108.0551 120.4381 122.7866 116.7719 109.1439 111.5856 109.3641 109.2227 109.3968 108.0981 109.3525 111.8932 107.0806 111.3123 110.1928 106.8944 120.0047 120.9177 119.0775 120.3023 119.6995 119.9981 120.6296 119.3754 119.995 119.9951 121.7472 118.2529 125.9753 110.7609 123.2638 119.9984 124.0947 115.9069 120.0086 119.9465 120.0447 110.9319 110.4867 108.2452 109.9086 108.5881 108.6122 107.1013 111.6333 111.621 106.8458 106.8518 112.4035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 20 20 14 14 14 21 21 15 15 15 11 11 10 10 10 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 5 5 5 32 32 32 33 33 33 16 16 17 17 14 14 17 17 14 14 16 16 2 2 13 13 3 3 14 14 13 13 36 36 15 15 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 17 17 14 14 20 20 20 15 15 21 21 21 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 11 34 35 4 13 13 15 39 40 41 14 18 42 43 44 8 31 12 32 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 5 31 5 31 5 31 1 34 35 1 34 35 1 34 35 2 15 2 15 19 36 19 36 1 4 1 4 3 18 3 18 19 37 19 37 18 38 18 38 16 38 16 38 -89.9974 33.803 150.6191 0.0066 -179.9424 90.0047 -90.0585 -58.5773 63.5706 -177.6191 -179.9987 0.0076 -179.9953 63.3766 -63.3667 -179.5035 1.1931 148.8269 28.0203 -91.5276 -177.3479 -56.319 61.7952 60.7266 -178.2445 -60.1304 -56.2848 64.7441 -177.1417 -62.3841 60.0139 179.1192 59.3155 -178.2864 -59.1812 176.045 -61.5569 57.5483 60.3237 -179.9306 -60.2659 -61.1345 58.6112 178.2759 -177.7175 -57.9717 61.6929 120.836 -59.8199 -2.027 177.3171 -119.5046 59.8394 -59.7124 176.1458 57.7308 62.5273 -61.6145 179.9705 -179.3376 56.5206 -61.8944 179.9569 0.0202 -0.116 179.9473 -0.0208 -179.2053 -179.9493 0.8662 -149.9887 30.0607 29.9391 -150.0115 0.0599 -179.9465 179.9969 -0.0094 179.993 -0.0334 -0.0007 179.9729 0.0107 -179.8158 179.2234 -0.6031 0.0001 179.8264 -179.9756 -0.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13214 LenP2D= 41082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.64D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00361 0.00439 0.00442 0.00477 0.00575 0.00706 0.00885 0.01103 0.01349 0.01532 0.01888 0.02120 0.02142 0.02156 0.02160 0.02164 0.02183 0.02194 0.02245 0.02453 0.02660 0.03006 0.03532 0.03661 0.04368 0.04530 0.04851 0.04909 0.05065 0.05418 0.05474 0.05600 0.05651 0.05876 0.06265 0.08245 0.08465 0.08515 0.09271 0.09955 0.10230 0.10723 0.10841 0.11101 0.11696 0.12272 0.12370 0.12916 0.13782 0.13983 0.14842 0.15555 0.15795 0.15906 0.15996 0.15998 0.16003 0.16013 0.16017 0.16056 0.16084 0.16089 0.16161 0.20084 0.21687 0.22014 0.22109 0.22253 0.22502 0.22877 0.23506 0.23593 0.24103 0.24798 0.25315 0.25488 0.25895 0.27425 0.28098 0.29451 0.30096 0.30570 0.31132 0.31735 0.32690 0.33140 0.33679 0.33792 0.34014 0.34064 0.34081 0.34129 0.34161 0.34180 0.34193 0.34200 0.34209 0.34236 0.34253 0.34254 0.34276 0.34306 0.34400 0.34411 0.34694 0.34856 0.35257 0.35268 0.35866 0.37724 0.39135 0.41744 0.42392 0.42770 0.44604 0.46338 0.46585 0.47396 0.50057 0.51705 0.53202 0.56267 0.60333 0.72490 0.90941 RFO step: Lambda=-2.07986830D-08. 1 2 0.00054865 0.00000024 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.81538 2.65911 2.63890 2.79342 2.64944 2.76905 2.37072 2.45717 2.79501 2.92151 2.93912 2.09863 2.09448 2.91698 2.09470 2.09338 2.85623 2.08802 2.09720 2.09110 2.08902 2.09278 2.11131 2.90512 2.10408 2.09368 2.08591 2.08027 2.68544 2.68679 2.82317 2.70524 2.67061 2.65465 2.06398 2.67410 2.06784 2.06930 2.08795 2.08675 2.07893 2.07803 2.09205 2.09294 2.02139 2.04428 2.05004 2.06707 1.97459 1.91088 1.90824 1.90863 1.90233 1.85536 1.96547 1.90239 1.91030 1.91518 1.92066 1.84593 1.95660 1.92978 1.90040 1.89935 1.89318 1.88276 1.93943 1.94478 1.93533 1.88210 1.87490 1.88455 2.13967 2.12968 2.01379 1.93127 1.99310 1.87861 1.90583 1.86515 1.88483 1.94989 1.89857 1.81634 1.92479 1.93044 1.94138 2.09534 2.09291 2.09382 2.09047 2.10549 2.08053 2.01221 2.17327 2.09756 2.09618 2.07545 2.11154 2.13793 1.93660 2.20821 2.09283 2.10383 2.08638 2.10278 2.09429 2.08612 1.90917 1.93313 1.83291 1.94434 1.91724 1.92386 1.83282 1.93996 1.94476 1.91546 1.91492 1.91438 -1.48291 0.64599 2.71694 0.00500 3.11652 1.97841 -1.28823 -1.16494 0.98477 3.06143 -3.06238 0.06091 3.10177 1.03163 -1.10943 -3.12747 0.00345 2.01423 -0.14445 -2.23678 3.06316 -1.09037 0.92085 0.92963 3.05928 -1.21268 -1.09648 1.03318 3.04440 -1.22872 0.89408 2.95966 0.90607 3.02887 -1.18873 2.92760 -1.23279 0.83279 1.03813 3.13755 -1.04589 -1.08427 1.01515 3.11489 -3.10856 -1.00914 1.09060 2.09340 -1.03818 -0.04675 3.10486 -2.09078 1.06083 -1.26668 2.90277 0.74788 0.94143 -1.17231 2.95598 2.97602 0.86227 -1.29262 2.96580 -0.05255 -0.22627 3.03858 0.04324 -3.10471 -3.04785 0.08738 2.63959 -0.53356 -0.55243 2.55761 0.13326 -2.99089 -3.13267 0.02636 -3.11299 0.01008 0.00946 3.13253 -0.00696 3.13418 3.14113 -0.00092 -0.01936 3.12268 3.14057 -0.00057 0.00004 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00023 -0.00027 -0.00029 0.00002 0.00006 0.00001 -0.00008 -0.00077 -0.00078 -0.00079 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00026 -0.00019 0.00017 0.00017 0.00018 0.00011 0.00009 0.00012 0.00010 0.00008 0.00011 0.00008 0.00006 0.00009 0.00003 0.00005 0.00007 0.00002 0.00004 0.00006 0.00003 0.00005 0.00007 0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00036 0.00005 -0.00037 0.00004 -0.00038 0.00004 0.00006 0.00009 0.00006 0.00006 0.00009 0.00006 0.00003 0.00006 0.00003 -0.00004 0.00005 -0.00010 -0.00001 0.00001 0.00002 0.00008 0.00008 -0.00007 -0.00003 -0.00013 -0.00009 -0.00005 0.00001 -0.00014 -0.00008 0.00012 0.00009 0.00006 0.00003 -0.00004 -0.00006 -0.00005 -0.00007 0.00000 0.00002 0.00003 0.00005 0.00013 0.00004 0.00008 0.00002 0.00006 0.00011 -0.00006 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00007 0.00001 -0.00002 0.00006 -0.00005 0.00004 0.00003 0.00003 -0.00004 -0.00001 0.00004 0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00003 0.00004 0.00000 0.00004 -0.00004 0.00007 0.00003 0.00004 -0.00008 0.00005 -0.00011 -0.00013 -0.00002 -0.00003 0.00002 0.00009 0.00006 0.00002 -0.00001 -0.00001 -0.00011 0.00008 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00003 -0.00002 -0.00006 0.00006 0.00001 -0.00001 0.00003 -0.00003 -0.00005 -0.00004 -0.00003 0.00002 0.00000 0.00008 -0.00050 -0.00058 -0.00053 0.00009 0.00016 0.00025 0.00019 -0.00126 -0.00127 -0.00127 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00022 -0.00024 0.00043 0.00045 0.00054 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 0.00023 0.00024 0.00024 0.00027 0.00028 0.00028 0.00026 0.00027 0.00026 0.00007 0.00001 0.00005 0.00005 -0.00001 0.00003 0.00005 0.00000 0.00003 -0.00045 -0.00003 -0.00043 -0.00001 -0.00044 -0.00001 0.00003 0.00013 -0.00002 0.00006 0.00016 0.00001 -0.00008 0.00002 -0.00013 0.00005 0.00010 0.00003 0.00008 -0.00003 -0.00004 -0.00001 -0.00002 0.00010 0.00017 0.00008 0.00015 -0.00008 -0.00005 -0.00015 -0.00012 0.00009 0.00006 0.00006 0.00002 -0.00004 -0.00007 -0.00003 -0.00006 0.00002 0.00005 0.00006 0.00009 2.81550 2.65915 2.63898 2.79344 2.64950 2.76916 2.37066 2.45714 2.79494 2.92151 2.93914 2.09863 2.09449 2.91699 2.09471 2.09338 2.85624 2.08803 2.09721 2.09111 2.08904 2.09279 2.11134 2.90510 2.10412 2.09370 2.08591 2.08028 2.68547 2.68678 2.82329 2.70518 2.67063 2.65470 2.06397 2.67411 2.06785 2.06930 2.08797 2.08675 2.07895 2.07805 2.09204 2.09293 2.02131 2.04429 2.05003 2.06713 1.97454 1.91092 1.90827 1.90866 1.90229 1.85535 1.96551 1.90240 1.91027 1.91515 1.92066 1.84595 1.95660 1.92975 1.90042 1.89937 1.89317 1.88276 1.93944 1.94478 1.93531 1.88206 1.87493 1.88459 2.13967 2.12972 2.01375 1.93134 1.99313 1.87865 1.90575 1.86520 1.88473 1.94977 1.89854 1.81632 1.92480 1.93054 1.94144 2.09536 2.09291 2.09381 2.09036 2.10557 2.08055 2.01223 2.17328 2.09753 2.09616 2.07549 2.11152 2.13796 1.93656 2.20823 2.09286 2.10386 2.08631 2.10276 2.09432 2.08610 1.90912 1.93319 1.83292 1.94433 1.91727 1.92383 1.83277 1.93992 1.94473 1.91548 1.91493 1.91447 -1.48341 0.64541 2.71641 0.00509 3.11668 1.97866 -1.28804 -1.16620 0.98350 3.06016 -3.06237 0.06089 3.10178 1.03166 -1.10945 -3.12726 0.00321 2.01466 -0.14400 -2.23624 3.06317 -1.09037 0.92086 0.92960 3.05925 -1.21271 -1.09653 1.03311 3.04434 -1.22848 0.89432 2.95990 0.90635 3.02915 -1.18846 2.92786 -1.23252 0.83306 1.03820 3.13757 -1.04584 -1.08422 1.01514 3.11492 -3.10851 -1.00914 1.09063 2.09295 -1.03821 -0.04718 3.10485 -2.09121 1.06082 -1.26664 2.90290 0.74786 0.94149 -1.17215 2.95600 2.97594 0.86230 -1.29275 2.96585 -0.05245 -0.22623 3.03866 0.04322 -3.10475 -3.04786 0.08736 2.63969 -0.53339 -0.55234 2.55776 0.13317 -2.99095 -3.13282 0.02624 -3.11289 0.01014 0.00952 3.13255 -0.00700 3.13411 3.14110 -0.00098 -0.01934 3.12273 3.14062 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002653 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.078371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 18 18 19 20 20 20 21 21 21 12 17 14 20 15 21 17 10 11 7 8 22 23 9 24 25 10 26 27 28 29 30 31 12 32 33 34 35 14 16 17 15 18 19 36 19 37 38 39 40 41 42 43 44 1.4898 1.4071 1.3964 1.4782 1.402 1.4653 1.2545 1.3003 1.4791 1.546 1.5553 1.1105 1.1084 1.5436 1.1085 1.1078 1.5115 1.1049 1.1098 1.1066 1.1055 1.1075 1.1173 1.5373 1.1134 1.1079 1.1038 1.1008 1.4211 1.4218 1.494 1.4315 1.4132 1.4048 1.0922 1.4151 1.0943 1.095 1.1049 1.1043 1.1001 1.0996 1.1071 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 12 14 15 10 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 5 5 8 5 5 5 12 12 32 1 1 1 11 11 34 14 14 16 2 2 13 3 3 14 13 13 19 1 1 4 15 15 19 16 16 18 2 2 2 39 39 40 3 3 3 42 42 43 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 20 21 11 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 8 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 17 17 13 15 15 14 18 18 19 36 36 4 13 13 19 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.8169 117.1285 117.4589 118.4343 113.1357 109.4851 109.3344 109.3563 108.9954 106.3042 112.613 108.9987 109.4523 109.7319 110.0458 105.7642 112.1047 110.5684 108.8847 108.8247 108.4713 107.8744 111.1212 111.4274 110.8864 107.8366 107.4241 107.977 122.5939 122.0216 115.3819 110.6539 114.1961 107.6365 109.1959 106.8654 107.9931 111.7208 108.7798 104.0686 110.2821 110.6062 111.2329 120.0543 119.9151 119.9673 119.7752 120.6357 119.2057 115.291 124.5194 120.1813 120.1022 118.9146 120.9822 122.4943 110.9592 126.5211 119.9103 120.5406 119.5406 120.4804 119.994 119.5256 109.3876 110.76 105.018 111.4026 109.8497 110.2293 105.0126 111.1515 111.4266 109.7477 109.7169 109.6861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 20 20 14 14 14 21 21 15 15 15 11 11 10 10 10 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 26 26 27 27 5 5 5 32 32 32 33 33 33 16 16 17 17 14 14 17 17 14 14 16 16 2 2 13 13 3 3 14 14 13 13 36 36 15 15 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 12 12 17 17 14 14 20 20 20 15 15 21 21 21 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 11 34 35 4 13 13 15 39 40 41 14 18 42 43 44 8 31 12 32 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 5 31 5 31 5 31 1 34 35 1 34 35 1 34 35 2 15 2 15 19 36 19 36 1 4 1 4 3 18 3 18 19 37 19 37 18 38 18 38 16 38 16 -84.9645 37.0123 155.6694 0.2864 178.5636 113.3545 -73.8099 -66.7461 56.4232 175.407 -175.4617 3.4898 177.7181 59.1079 -63.5656 -179.1911 0.1976 115.4068 -8.2766 -128.1581 175.5063 -62.4736 52.7611 53.2637 175.2838 -69.4815 -62.8234 59.1967 174.4314 -70.4003 51.227 169.5761 51.9141 173.5415 -68.1094 167.7391 -70.6336 47.7156 59.4807 179.7686 -59.925 -62.124 58.1639 178.4703 -178.1075 -57.8196 62.4868 119.9432 -59.4832 -2.6783 177.8953 -119.7926 60.781 -72.5752 166.3162 42.8501 53.9402 -67.1685 169.3655 170.5131 49.4045 -74.0616 169.9276 -3.0108 -12.9641 174.0976 2.4776 -177.8867 -174.6292 5.0065 151.2375 -30.5707 -31.6517 146.5402 7.6351 -171.3655 -179.4888 1.5105 -178.3611 0.5774 0.5422 179.4807 -0.3987 179.5752 179.9733 -0.0528 -1.1095 178.9164 179.9413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 270.17549999999983 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.090685 0.000000 5.931547 2.764830 0.000000 2.302027 2.727539 5.211371 0.000000 2.814607 5.808627 7.708717 4.332703 0.000000 5.232630 6.400590 7.425442 6.402413 3.492206 0.000000 4.484959 5.397692 6.112794 5.683922 3.617971 1.530356 0.000000 4.786220 6.823497 8.230585 6.186925 2.424901 1.526439 2.540819 0.000000 5.602034 5.542125 5.647541 6.490585 5.093929 2.520783 1.520780 3.886624 0.000000 3.735253 5.903209 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5.420398 1.094254 2.174102 5.296267 2.566727 6.747015 8.095134 7.661896 6.304253 9.077879 9.095146 6.716098 5.778602 5.093526 7.377016 7.773689 9.223949 7.921984 8.041345 4.341775 0.000000 4.841771 5.320289 4.658535 5.773124 6.488370 5.067487 4.320870 6.190203 3.474048 5.955383 6.697338 6.266139 3.442263 3.933550 3.437290 2.170366 4.691899 2.174579 1.095029 6.243365 4.946913 4.547540 5.711133 5.221388 4.010860 6.800575 6.944918 4.273657 3.373056 2.639043 5.623993 6.488613 7.800291 6.924000 6.575513 2.514463 2.494229 0.000000 4.874448 2.119025 3.820578 2.823038 7.067030 8.421388 8.302710 8.412742 8.597383 7.111342 5.982101 5.561191 3.471119 2.786965 3.681803 4.715455 3.477798 4.855013 5.281266 1.104895 5.178830 7.772920 9.453580 9.164145 7.401476 9.125942 8.918458 9.588801 8.758026 7.902777 6.369502 5.213749 6.583520 5.168056 6.536377 5.459335 5.690767 6.325461 0.000000 5.926872 2.135813 2.448200 4.274362 8.427498 9.307975 9.023009 9.558706 9.022161 8.389016 7.474832 6.878636 3.972393 2.733736 2.950475 5.038071 4.553030 4.268064 5.151159 1.104262 3.657666 8.606823 10.291542 9.920956 8.169067 10.285425 10.126016 9.993995 9.051963 8.238442 7.653678 6.779115 8.178246 6.560397 7.743134 6.004621 4.852643 6.182111 1.825008 0.000000 5.705603 2.058681 3.784874 3.799203 8.261672 9.801629 9.471976 9.808883 9.707027 8.488954 7.094814 6.359945 4.333262 3.326625 4.093162 5.664619 4.393519 5.474595 6.130113 1.100122 5.103460 9.241323 10.858095 10.252958 8.498100 10.415072 10.417225 10.748105 9.689193 9.072138 7.876004 6.503601 7.609423 5.779298 7.201151 6.494646 6.221351 7.219715 1.804587 1.808254 0.000000 8.050974 4.605748 2.047233 7.251433 10.744243 10.643728 10.056605 11.370155 9.484537 10.540742 10.133217 9.353376 5.731150 4.438429 3.325710 6.109020 6.959694 3.954460 5.362181 4.618462 1.099648 9.937344 11.456475 10.942556 9.395532 12.068157 12.039690 10.315737 9.256184 8.639169 9.896656 9.599702 11.022428 9.283181 9.973788 7.193917 3.660580 6.043120 5.452318 3.732173 5.097059 0.000000 7.345539 4.653060 2.131539 7.081208 10.014240 9.597128 8.842699 10.461932 8.127867 9.790147 9.600514 8.756452 5.101221 4.069556 2.757043 5.141389 6.490353 2.859902 4.192359 5.172029 1.107068 8.985310 10.354164 9.667261 8.248000 11.083896 11.210988 8.929934 7.779219 7.352922 9.272325 9.208790 10.565591 8.858139 9.231423 6.165439 2.378937 4.714053 5.945170 4.529682 5.799109 1.804850 0.000000 7.554286 4.792571 2.135303 6.982377 9.947889 9.377353 8.898576 10.232951 8.213832 9.553793 9.525636 8.934911 5.173771 4.139894 2.793019 5.216000 6.540762 2.879720 4.244962 4.888952 1.107538 8.597107 10.104301 9.850700 8.373185 10.999620 10.835554 8.954958 8.101833 7.278736 8.863285 8.951064 10.499127 9.053301 9.571035 6.248443 2.348566 4.760501 5.446193 4.033297 5.676621 1.804894 1.810612 0.000000 0.4352130 0.1662723 0.1272564 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= 250 250 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12761 LenP2D= 39354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.390712855497 -977.422865730970 -0.032152875473 -977.664690499588 -0.241824768618 -976.670991882904 0.993698616684 -977.704455137322 -1.033463254418 -977.803549765455 -0.099094628133 -977.806064469295 -0.002514703840 -977.806242169916 -0.000177700621 -977.806368742187 -0.000126572272 -977.806373798195 -0.000005056007 -977.806305913770 0.000067884424 -977.806308197140 -0.000002283370 -977.806306632599 0.000001564541 -977.806308770696 -0.000002138097 -977.806308830996 -0.000000060300 -977.806308834316 -0.000000003321 -977.806308834431 -0.000000000115 -977.806308834518 -0.000000000088 -977.806308834500 0.000000000018 -977.806308835 19 9.746491660038e+02 -5.775895912815e+03 2.077128588710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89523716e-02 -1.49554877e+00 3.14629823e-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 41 42 43 44 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003812911 -0.008848004 0.022384724 -0.015864853 0.018937548 -0.020296805 0.000569295 0.001841108 -0.036137257 0.010538031 0.033531239 -0.038944748 0.003435377 0.005269603 0.005462174 -0.002308332 -0.000173941 0.001880246 0.000602200 -0.004191565 -0.001494201 0.003316946 0.005607600 -0.006656511 -0.005269593 -0.001176985 0.001467991 0.009185257 -0.017364697 0.010614447 -0.003582449 0.009573034 0.000914988 0.027669834 0.021141416 -0.000220724 0.014382766 0.004901863 0.008228627 0.003256700 0.001296554 -0.005493970 -0.012568509 -0.009924195 0.021415074 0.000196242 -0.000437005 0.020657268 -0.031583640 -0.026693136 0.015095349 0.001939760 -0.000227786 0.021493859 0.003103506 0.002637083 0.005926217 0.005906470 -0.009891785 -0.009862002 -0.015810646 -0.010673873 -0.007810741 -0.000463984 -0.002288908 -0.008037860 0.001693744 -0.007219698 0.001707441 0.001383173 0.003625665 0.006663788 -0.000672245 0.008060059 -0.000832892 0.000143994 0.002936613 0.004846662 0.009467468 -0.003995223 -0.002142447 0.001747759 -0.007112615 0.002156195 -0.007502551 -0.000625199 0.002028838 -0.001185545 -0.002398037 -0.007399333 -0.002990175 -0.002403182 -0.006853017 -0.003499014 0.001290337 -0.009957626 0.005972211 0.006506693 -0.000950057 -0.004529168 0.003363415 -0.005998608 0.001665335 -0.003673861 0.005597956 0.005971729 0.002915767 -0.001287086 -0.005699094 -0.003795944 -0.003534543 -0.000819861 -0.001012404 0.005739045 0.009870268 -0.001801655 0.003144346 -0.001692665 -0.009840724 0.000061717 -0.001322444 0.004035049 -0.003695627 -0.000117094 0.000695975 -0.006722698 -0.002505540 0.001993294 0.008544680 0.001782248 -0.004389493 0.008297120 0.038944748 0.010244106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.838979224855 -977.838987054083 -0.000007829228 -977.838986559209 0.000000494874 -977.838987122793 -0.000000563584 -977.838987131631 -0.000000008838 -977.838987135078 -0.000000003447 -977.838987135523 -0.000000000446 -977.838987135591 -0.000000000067 -977.838987136 8 9.730839334199e+02 -5.654183522468e+03 2.017332827485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802113 -18.797928 -18.771020 -18.753524 -13.991352 -10.024764 -9.972932 -9.968317 -9.959159 -9.949962 -9.936109 -9.928442 -9.926108 -9.924304 -9.918186 -9.913425 -9.909507 -9.896227 -9.895242 -9.887575 -9.881919 -0.998858 -0.980809 -0.947409 -0.921343 -0.839016 -0.784044 -0.725428 -0.709743 -0.692924 -0.687815 -0.659270 -0.645517 -0.619996 -0.603453 -0.578385 -0.558886 -0.539605 -0.521091 -0.505155 -0.495712 -0.480866 -0.455400 -0.448495 -0.443622 -0.429896 -0.422496 -0.416180 -0.411247 -0.410305 -0.400443 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0.81392 0.77271 0.31639 0.77403 0.92981 0.83716 -0.02712 0.00869 0.16257 1.17436 0.81391 0.75183 0.57038 0.94412 0.87409 0.79791 0.16629 0.05566 0.17922 1.17462 0.81380 0.80142 0.27263 0.82595 0.81609 0.80200 0.10156 0.13959 0.07881 1.17433 0.81410 0.74836 0.53218 0.92580 0.88520 0.82165 0.09511 0.13832 0.21354 1.17438 0.81407 0.75103 0.54228 0.89788 0.90390 0.81216 -0.01698 0.14136 0.21706 1.17438 0.81430 0.74926 0.69091 0.96458 0.97805 0.68178 0.18254 0.21088 0.06850 1.17435 0.81430 0.74851 0.68834 0.80874 0.86388 0.96168 0.13488 0.14565 0.19467 0.51278 0.29945 0.51404 0.28083 0.51350 0.28362 0.51462 0.26311 0.50928 0.26764 0.50925 0.28213 0.51060 0.28026 0.51076 0.27010 0.51185 0.28518 0.51163 0.29600 0.50988 0.27575 0.51005 0.26394 0.50905 0.25965 0.51187 0.24601 0.51332 0.22239 0.51502 0.24153 0.51528 0.25669 0.51097 0.25236 0.51101 0.25297 0.51438 0.25582 0.51273 0.24013 0.51112 0.26213 0.51179 0.26827 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 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.270416 -0.269767 -0.267887 -0.237369 -0.017151 -0.361578 -0.356748 -0.435351 -0.688272 -0.185735 -0.433875 -0.297693 0.170975 0.084346 0.237396 -0.327754 0.173522 -0.348589 -0.237148 -0.515185 -0.534989 0.187773 0.205128 0.202876 0.222276 0.223078 0.208620 0.209143 0.219136 0.202972 0.192365 0.214368 0.226008 0.231291 0.242120 0.264296 0.243452 0.228025 0.236673 0.236022 0.229802 0.247144 0.226753 0.219947 0.00000 -7.76204076e-01 -1.58126804e+00 -2.43043270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9729 -4.0192 -0.6178 4.5197 -106.2803 -120.3243 -124.4479 8.0954 1.4142 -1.0192 10.7372 -3.3068 -7.4304 8.0954 1.4142 -1.0192 -183.3423 78.7816 49.7379 4.1177 -41.5035 -16.0638 -21.5734 27.9120 27.7401 -0.1153 -6671.1696 -2442.1905 -1328.5223 431.4359 -599.7825 336.9303 587.8649 -599.5342 578.4149 -1482.3404 -1381.7193 -632.2160 158.4060 -194.6191 47.3903 0 -977.8389871 8.656E-9 1.319E-5 7.9828317,-2.4585063,-5.5243254,6.018743,1.051454,-0.7577378 C01 [X(C16H23N1O4)] -0.7762041 -1.581268 -0.2430433 @ -0.000023560 -0.000032610 0.000010091 0.000019656 0.000029459 -0.000012249 0.000003873 0.000017065 -0.000002043 -0.000000947 -0.000011482 0.000023828 -0.000015260 -0.000007848 -0.000001011 -0.000007339 -0.000008381 -0.000001571 0.000005253 0.000011617 0.000005734 -0.000002959 0.000002653 0.000007358 -0.000008123 -0.000003832 -0.000006752 0.000024493 0.000020275 -0.000017241 -0.000002750 -0.000010367 0.000033575 0.000041352 0.000025018 -0.000019175 -0.000002796 -0.000017194 0.000026414 -0.000034086 -0.000049010 0.000006879 0.000011048 0.000017738 -0.000008257 0.000014143 0.000024601 -0.000010152 0.000024213 0.000038402 -0.000042824 0.000004551 0.000000657 -0.000000345 -0.000010329 -0.000018028 0.000013884 -0.000010300 -0.000003899 -0.000003938 -0.000013535 -0.000024536 0.000011322 -0.000000083 -0.000001394 0.000002261 0.000003167 -0.000001087 0.000001201 -0.000001109 -0.000002200 0.000002005 -0.000000366 0.000000874 -0.000006643 0.000002551 0.000000232 0.000004456 -0.000001310 -0.000001145 -0.000004191 0.000000159 0.000001720 0.000009001 -0.000001132 0.000002540 0.000013511 0.000002189 0.000002612 -0.000002118 -0.000004985 -0.000006854 0.000001560 -0.000004118 0.000002852 -0.000008823 0.000002499 0.000001952 -0.000011351 -0.000003185 0.000001017 -0.000006667 -0.000007167 0.000001928 0.000003447 -0.000003582 -0.000003937 0.000002753 0.000000194 -0.000005950 0.000003978 0.000000422 -0.000001376 -0.000002142 0.000004971 -0.000001488 -0.000002954 0.000000851 -0.000004705 -0.000005059 -0.000005027 0.000002959 -0.000000481 -0.000003317 0.000003449 -0.000004059 0.000001375 0.000004678 -0.000001150 0.000000406 0.000003023 -0.000002062 270.17549999999983 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000116250 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23995.inp" -scrdir="/scratch/" chk=000116250-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 000116250 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000188 0.000047 0.076901 0.026118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.9277736266 256 596 256 79 79 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 44 44 44 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 0 0 270.17549999999983 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.124919 0.000000 6.023073 2.747829 0.000000 2.334652 2.861637 5.256223 0.000000 3.081869 6.949304 8.721536 4.477403 0.000000 4.940432 8.143151 8.871329 6.524198 3.560413 0.000000 4.400943 7.639756 8.305766 6.328837 3.779123 1.545995 0.000000 4.748203 8.318310 9.477491 6.235373 2.468311 1.555316 2.588169 0.000000 5.207801 7.783228 7.931800 7.007966 5.208820 2.570593 1.543597 3.962991 0.000000 3.575665 7.124450 8.572746 4.830541 1.300281 2.544147 3.179250 1.511450 4.536803 0.000000 2.505636 6.004932 8.088200 3.307318 1.479057 4.762462 4.876307 3.817140 6.152216 2.389518 0.000000 1.489833 5.117009 7.317938 2.744551 2.480928 5.358551 5.022645 4.726966 6.125263 3.429291 1.537324 0.000000 2.390796 2.437309 3.702700 2.456937 5.049022 5.752744 5.211993 6.063620 5.393046 5.040729 4.501076 3.767732 0.000000 3.661162 1.396447 2.393721 3.015526 6.406578 7.063613 6.526747 7.433987 6.523650 6.394756 5.718386 4.929525 1.421076 0.000000 4.823183 2.456984 1.402021 4.405677 7.442375 7.492714 6.906704 8.116020 6.579821 7.260177 6.927949 6.196395 2.460505 1.431549 0.000000 2.796209 3.729695 4.231711 3.648626 4.943497 4.787423 4.126076 5.407897 4.068102 4.695008 4.817896 4.254212 1.421789 2.462667 2.832470 0.000000 1.407142 2.874761 4.914680 1.254533 4.079083 5.693278 5.298449 5.611729 5.881414 4.351991 3.234802 2.454712 1.493960 2.523679 3.829289 2.524955 0.000000 5.030353 3.739219 2.491687 5.151484 7.357987 6.768883 6.125371 7.624753 5.547637 7.008695 7.123259 6.495110 2.835689 2.465912 1.413227 2.447959 4.326650 0.000000 4.187151 4.226639 3.762880 4.842228 6.216947 5.409163 4.711742 6.313786 4.175648 5.814476 6.190141 5.654622 2.449155 2.838583 2.448272 1.404780 3.812587 1.415074 0.000000 5.147379 1.478216 3.062473 3.337806 7.668326 8.914831 8.621241 9.018950 8.789911 7.761605 6.616021 5.969269 3.499437 2.453106 3.191268 4.758955 3.770740 4.526004 5.165246 0.000000 7.255486 4.205215 1.465319 6.670160 9.876554 9.606172 9.003454 10.386744 8.396079 9.623884 9.365683 8.618315 4.909505 3.735436 2.451011 5.129393 6.238862 2.882729 4.295960 4.441169 0.000000 4.902828 7.646998 8.210705 6.170224 3.901694 1.110546 2.183757 2.190271 2.764372 2.731215 4.863185 5.485612 5.310225 6.526327 6.870616 4.344635 5.390636 6.140534 4.858965 8.298493 8.910314 0.000000 6.033729 9.187385 9.760024 7.624833 4.493519 1.108352 2.180175 2.183951 2.836423 3.478775 5.776300 6.421531 6.785353 8.063278 8.391445 5.737891 6.792024 7.559351 6.202289 9.947560 10.399135 1.775630 0.000000 4.903506 8.406711 9.187454 7.005079 3.990658 2.175909 1.108470 2.845800 2.183289 3.622694 5.216283 5.321428 6.019777 7.357932 7.791042 5.001252 5.981863 7.032942 5.623446 9.459830 9.895211 3.093181 2.497966 0.000000 3.308813 6.670701 7.560053 5.316803 3.160298 2.181266 1.107768 2.776554 2.186798 2.806397 4.046066 4.002418 4.274922 5.634697 6.160413 3.332661 4.261410 5.544963 4.162138 7.695526 8.377224 2.577465 3.092938 1.767219 0.000000 5.040540 8.883355 10.154111 6.753592 2.569387 2.201678 2.785064 1.104930 4.260822 2.140821 4.044423 4.841504 6.637964 8.046132 8.777046 5.996527 6.099723 8.291746 6.945097 9.684340 11.081592 3.108941 2.599824 2.597118 3.001420 0.000000 5.643414 9.044699 10.172786 6.874998 3.166318 2.183571 3.524251 1.109792 4.748673 2.139864 4.411606 5.534291 6.856141 8.179030 8.842144 6.237927 6.382682 8.355008 7.087609 9.613530 11.067792 2.567157 2.428373 3.785168 3.827161 1.790322 0.000000 6.265605 8.840556 8.853928 8.045144 5.939072 2.835717 2.199585 4.307938 1.106564 5.166904 7.008961 7.105593 6.456084 7.556519 7.530035 5.112932 6.947043 6.416912 5.094016 9.806602 9.218389 3.099820 2.652770 2.552166 3.112490 4.552193 4.926018 0.000000 5.255862 7.688059 7.765347 7.171814 5.685712 3.534695 2.202611 4.783087 1.105460 5.222853 6.532301 6.250309 5.389944 6.448315 6.447043 4.070585 5.969000 5.401482 4.084975 8.820698 8.177525 3.792401 3.841439 2.530829 2.533159 4.930565 5.668757 1.787709 0.000000 5.103678 7.192701 7.132076 6.612496 5.410973 2.835969 2.197281 4.260027 1.107453 4.624488 6.179577 6.171741 4.852308 5.873235 5.807314 3.478028 5.520308 4.718854 3.391097 8.099817 7.547214 2.574048 3.219881 3.109018 2.555868 4.795795 4.955917 1.784615 1.790023 0.000000 3.606868 6.612893 7.959288 4.389196 2.116510 2.872633 3.640200 2.231694 4.754437 1.117260 2.620883 3.678327 4.616277 5.871565 6.696571 4.347383 4.021717 6.494413 5.407577 7.092356 9.004336 2.600920 3.819082 4.328489 3.241243 3.119376 2.564066 5.411026 5.505354 4.576974 0.000000 2.708118 5.554816 7.577356 2.800565 2.185699 4.897991 5.187738 4.072775 6.331382 2.562459 1.113430 2.174557 4.169992 5.280389 6.473417 4.595333 2.951132 6.736626 5.914156 5.966320 8.861671 4.748232 5.926147 5.722148 4.386298 4.560781 4.518911 7.189140 6.800311 6.168102 2.295190 0.000000 3.426850 6.729827 8.981006 3.940475 2.099545 5.605199 5.791987 4.459085 7.143174 3.136517 1.107931 2.139902 5.471279 6.609599 7.882820 5.891411 4.104167 8.165009 7.273913 7.253593 10.304348 5.782015 6.550005 6.006569 5.015824 4.535775 4.917543 7.957225 7.519003 7.231974 3.448164 1.797043 0.000000 2.120578 4.815509 7.276833 2.426513 3.425444 6.414058 6.099051 5.749950 7.141166 4.379557 2.181336 1.103817 4.013354 4.936215 6.307201 4.807961 2.573776 6.831471 6.185240 5.559256 8.654115 6.466777 7.486521 6.416015 5.059341 5.884519 6.488294 8.147062 7.224920 7.118900 4.494085 2.561019 2.406519 0.000000 2.056400 5.853974 7.966378 3.750185 2.621314 5.421094 4.894756 4.784192 6.048612 3.719531 2.183212 1.100834 4.424851 5.618432 6.813240 4.718101 3.290544 7.002786 6.072775 6.845079 9.211491 5.751826 6.419256 4.971517 3.911604 4.655779 5.680535 6.996036 6.059734 6.282120 4.241474 3.089529 2.575128 1.819445 0.000000 2.463408 4.599453 5.323185 3.892872 4.089969 3.801439 3.084692 4.407610 3.254819 3.806296 4.224848 3.800261 2.171653 3.444029 3.924576 1.092211 2.718984 3.443265 2.178526 5.627419 6.201361 3.508723 4.778723 3.944224 2.246131 4.939833 5.300126 4.329659 3.357504 2.851027 3.630765 4.161063 5.319474 4.564219 4.135365 0.000000 6.093840 4.631858 2.771970 6.226240 8.330173 7.406872 6.757974 8.397614 5.965133 7.902538 8.169478 7.566666 3.929873 3.461582 2.183171 3.433766 5.420398 1.094254 2.174103 5.296267 2.566727 6.747015 8.095134 7.661896 6.304252 9.077879 9.095146 6.716098 5.778601 5.093526 7.377017 7.773689 9.223950 7.921985 8.041345 4.341775 0.000000 4.841772 5.320289 4.658535 5.773124 6.488371 5.067486 4.320870 6.190203 3.474048 5.955383 6.697338 6.266139 3.442263 3.933549 3.437290 2.170367 4.691899 2.174579 1.095029 6.243365 4.946913 4.547540 5.711133 5.221388 4.010859 6.800575 6.944917 4.273657 3.373056 2.639043 5.623992 6.488613 7.800291 6.924001 6.575513 2.514463 2.494229 0.000000 4.874448 2.119026 3.820579 2.823038 7.067031 8.421388 8.302710 8.412742 8.597383 7.111343 5.982101 5.561191 3.471120 2.786966 3.681803 4.715455 3.477799 4.855013 5.281266 1.104895 5.178830 7.772921 9.453581 9.164145 7.401476 9.125942 8.918459 9.588802 8.758026 7.902777 6.369502 5.213749 6.583520 5.168056 6.536377 5.459336 5.690768 6.325461 0.000000 5.926872 2.135813 2.448200 4.274362 8.427498 9.307974 9.023009 9.558706 9.022161 8.389016 7.474832 6.878636 3.972393 2.733736 2.950474 5.038070 4.553030 4.268064 5.151159 1.104262 3.657666 8.606824 10.291542 9.920956 8.169067 10.285425 10.126016 9.993995 9.051963 8.238442 7.653678 6.779115 8.178247 6.560397 7.743134 6.004622 4.852644 6.182111 1.825008 0.000000 5.705602 2.058681 3.784874 3.799203 8.261672 9.801628 9.471975 9.808883 9.707027 8.488954 7.094814 6.359945 4.333262 3.326626 4.093161 5.664618 4.393519 5.474594 6.130113 1.100122 5.103460 9.241323 10.858095 10.252958 8.498100 10.415072 10.417225 10.748105 9.689194 9.072138 7.876004 6.503601 7.609423 5.779298 7.201150 6.494646 6.221351 7.219715 1.804586 1.808255 0.000000 8.050974 4.605749 2.047233 7.251434 10.744244 10.643728 10.056605 11.370155 9.484538 10.540743 10.133217 9.353376 5.731150 4.438429 3.325711 6.109020 6.959695 3.954460 5.362182 4.618462 1.099649 9.937344 11.456476 10.942557 9.395532 12.068157 12.039691 10.315737 9.256184 8.639170 9.896657 9.599702 11.022429 9.283182 9.973788 7.193917 3.660580 6.043121 5.452319 3.732173 5.097059 0.000000 7.345539 4.653060 2.131539 7.081208 10.014240 9.597127 8.842699 10.461932 8.127867 9.790147 9.600514 8.756451 5.101220 4.069555 2.757043 5.141389 6.490352 2.859901 4.192359 5.172028 1.107067 8.985310 10.354164 9.667261 8.248000 11.083895 11.210988 8.929934 7.779219 7.352922 9.272325 9.208789 10.565591 8.858139 9.231422 6.165439 2.378938 4.714054 5.945170 4.529681 5.799108 1.804850 0.000000 7.554286 4.792570 2.135303 6.982377 9.947890 9.377353 8.898576 10.232952 8.213832 9.553794 9.525636 8.934911 5.173771 4.139894 2.793019 5.216001 6.540762 2.879721 4.244963 4.888952 1.107538 8.597107 10.104302 9.850700 8.373185 10.999620 10.835555 8.954958 8.101833 7.278737 8.863285 8.951064 10.499127 9.053302 9.571035 6.248443 2.348566 4.760502 5.446193 4.033297 5.676620 1.804894 1.810612 0.000000 C16H23NO4 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 0 0 270.17549999999983 AuxInfo=1/0/N:9,21,20,7,6,8,19,16,18,10,11,12,13,15,14,17,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:44OOOO1N2CCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s5s8;s5;s1s11;;s2s13;s3s14;s13;s1s4s13;s15;s16s18;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4352130 0.1662723 0.1272564 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= 14878 NPrTT= 75201 LenC2= 12761 LenP2D= 39354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.455666697139 -977.443335059946 0.012331637192 -977.671253853268 -0.227918793321 -976.915999293354 0.755254559913 -977.770882603457 -0.854883310103 -977.833623532895 -0.062740929438 -977.838716352337 -0.005092819442 -977.838910868995 -0.000194516657 -977.838979243588 -0.000068374593 -977.838986757436 -0.000007513849 -977.838919502982 0.000067254454 -977.838919006872 0.000000496110 -977.838919894314 -0.000000887442 -977.838920003064 -0.000000108750 -977.838920050312 -0.000000047248 -977.838920053109 -0.000000002797 -977.838920053228 -0.000000000120 -977.838920053233 -0.000000000005 -977.838920053246 -0.000000000013 -977.838920053 19 9.730841786900e+02 -5.654183787058e+03 2.017332914688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589922. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.91D+02 7.33D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.45D+02 2.28D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.37D-01 4.93D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.77D-04 9.28D-04. 69 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.57D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.76D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 7.03D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.727 -2.402 224.380 -9.110 4.014 129.057 389.252 17.320 413.300 -30.774 13.896 228.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4050.800S 2017-08-22T01:10:50.000+02:00 -18.80211 -18.79793 -18.77102 -18.75349 -13.99137 -10.02476 -9.97293 -9.96832 -9.95916 -9.94996 -9.93613 -9.92844 -9.92611 -9.92431 -9.91818 -9.91343 -9.90950 -9.89623 -9.89524 -9.88757 -9.88192 -0.99885 -0.98081 -0.94741 -0.92134 -0.83902 -0.78404 -0.72543 -0.70974 -0.69292 -0.68782 -0.65927 -0.64552 -0.62000 -0.60345 -0.57839 -0.55889 -0.53960 -0.52109 -0.50515 -0.49572 -0.48086 -0.45540 -0.44849 -0.44362 -0.42990 -0.42250 -0.41618 -0.41125 -0.41030 -0.40044 -0.39377 -0.38869 -0.38543 -0.38144 -0.37032 -0.36912 -0.36120 -0.35828 -0.34785 -0.34011 -0.33470 -0.33172 -0.32144 -0.30797 -0.29971 -0.29812 -0.29106 -0.28532 -0.28284 -0.28060 -0.27823 -0.25840 -0.24251 -0.23738 -0.21877 -0.21150 -0.19566 -0.19411 -0.07652 -0.04081 -0.03548 -0.00053 0.02519 0.05523 0.06202 0.06908 0.08429 0.09362 0.09535 0.09636 0.10111 0.10994 0.11751 0.12120 0.12765 0.13735 0.13824 0.14531 0.14948 0.15260 0.15450 0.15770 0.16085 0.16859 0.17581 0.17700 0.17835 0.18037 0.18467 0.19095 0.19205 0.19357 0.20291 0.20583 0.20919 0.21662 0.21839 0.22482 0.23328 0.24084 0.24511 0.24710 0.24958 0.25628 0.26407 0.26854 0.27932 0.28072 0.28792 0.29696 0.30132 0.30946 0.31438 0.31678 0.32036 0.32576 0.33431 0.33961 0.34248 0.35300 0.35609 0.36286 0.36912 0.37418 0.38285 0.38403 0.39555 0.39713 0.40048 0.40703 0.41479 0.42354 0.42684 0.43530 0.44031 0.45018 0.45854 0.46171 0.46790 0.47098 0.48210 0.49295 0.50081 0.51521 0.53846 0.54101 0.54847 0.55973 0.57908 0.58627 0.59343 0.61430 0.63521 0.64284 0.64730 0.68071 0.70214 0.71400 0.71992 0.72551 0.74608 0.78780 0.79455 0.80205 0.80638 0.83567 0.85931 0.87057 0.87854 0.89897 0.90065 0.91246 0.93100 0.93249 0.95459 0.95760 0.97118 0.98745 0.99825 1.00235 1.01663 1.02912 1.03485 1.04135 1.05692 1.06326 1.07467 1.08596 1.10701 1.11566 1.11928 1.12898 1.13579 1.14163 1.15246 1.16115 1.17757 1.18548 1.19629 1.21470 1.23243 1.24141 1.29206 1.29848 1.31595 1.33293 1.35698 1.41047 1.45468 1.52804 1.68387 1.73800 1.76664 1.78870 22.26313 22.45086 22.49863 22.50647 22.51898 22.54332 22.54457 22.56946 22.61065 22.62005 22.62205 22.66477 22.66819 22.67451 22.70705 22.79184 31.51460 41.51692 41.54870 41.55630 41.57728 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 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.270382 -0.269773 -0.267902 -0.237380 -0.017133 -0.361683 -0.356669 -0.435303 -0.688234 -0.185837 -0.433932 -0.297526 0.170808 0.084477 0.237526 -0.327466 0.173427 -0.348631 -0.237266 -0.515179 -0.534955 0.187789 0.205156 0.202850 0.222252 0.223070 0.208651 0.209136 0.219139 0.202946 0.192380 0.214387 0.226030 0.231265 0.242052 0.264179 0.243403 0.228045 0.236638 0.236034 0.229796 0.247133 0.226743 0.219936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.270382 -0.269773 -0.267902 -0.237380 -0.017133 0.031262 0.068434 -0.003582 -0.057013 0.006542 0.006485 0.175791 0.170808 0.084477 0.237526 -0.063286 0.173427 -0.105229 -0.009221 0.187290 0.158857 0.00000 -5.58918570e-01 1.44082934e+00 8.79447139e-01 2.46727169e+02 -2.40228699e+00 2.24380335e+02 -9.10972858e+00 4.01435940e+00 1.29056963e+02 -11.0657 -7.6370 -0.0003 0.0005 0.0007 5.4572 6.5066 14.8399 34.6377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6274 14.7910 34.6238 38.7759 49.3210 63.6669 74.5256 92.6781 95.3641 105.9182 111.9798 141.5762 147.7771 168.7618 177.4626 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