Gaussian 09 GINC-KIMIK2079 CBGUSER 000256501 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13986.inp" -scrdir="/scratch/" chk=000256501.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256501 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 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 9 10 10 11 11 11 12 12 12 13 13 13 10 39 40 3 4 5 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4952 1.0151 1.0153 1.5534 1.5539 1.5535 1.5526 1.5342 1.1081 1.107 1.5341 1.1075 1.1071 1.5342 1.1079 1.1067 1.5354 1.1099 1.1071 1.5278 1.1085 1.1079 1.5278 1.1077 1.1083 1.5277 1.1082 1.1089 1.1142 1.1117 1.0955 1.0957 1.0958 1.0959 1.0956 1.0955 1.0958 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 39 3 3 3 4 4 5 2 2 2 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 2 2 2 10 10 20 3 3 3 11 11 22 4 4 4 12 12 24 5 5 5 13 13 26 1 1 1 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 40 40 4 5 6 5 6 6 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.7693 110.168 106.8607 110.8593 110.5083 106.9707 107.1243 110.535 110.8837 114.4128 109.0009 109.3089 109.0908 109.1854 105.46 114.4487 109.1166 109.2125 109.0877 109.225 105.3566 114.3609 109.0052 109.42 109.1005 109.149 105.4238 114.1136 109.5614 109.2601 108.6111 109.6348 105.2859 111.5833 109.8717 109.9883 109.6391 109.6317 105.9709 111.6122 110.0251 109.8797 109.6692 109.6026 105.8908 111.598 109.9212 109.9798 109.6713 109.6091 105.9014 109.52 107.1936 113.0646 109.9522 110.1486 106.8649 111.1407 111.6501 111.6165 107.4349 107.4055 107.364 111.5947 111.1447 111.704 107.368 107.3468 107.4507 111.0541 111.6878 111.6306 107.4396 107.3437 107.4573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 40 40 40 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 28 29 6 28 29 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -56.6208 -175.8745 66.6204 -174.6397 66.1066 -51.3985 58.5363 -179.0402 -64.2449 -60.0806 62.3429 177.1382 179.1175 -58.459 56.3363 58.6313 -63.901 -178.5841 179.2758 56.7435 -57.9396 -59.8117 177.656 62.9729 -61.0866 61.3167 176.1316 178.0462 -59.5505 55.2644 57.3548 179.7581 -65.427 178.624 56.6106 -58.2572 -60.5883 177.3983 62.5304 58.0612 -63.9522 -178.8201 178.9214 57.0982 -59.184 56.5469 -65.2764 178.4414 -58.2305 179.9462 63.664 178.667 56.6798 -59.5312 -58.785 179.2279 63.0169 55.8891 -66.098 177.691 178.3474 56.4391 -59.7826 55.9961 -65.9122 177.866 -58.7239 179.3678 63.146 -176.9894 -59.4505 58.063 -54.4553 63.0836 -179.4029 60.0956 177.6344 -64.8521 179.7987 59.8573 -60.3199 -58.2438 -178.1852 61.6377 57.6985 -62.2429 177.58 59.962 179.784 -60.2153 -177.8459 -58.024 61.9767 -61.9997 57.8222 177.8229 179.647 -60.4392 59.8931 -58.3007 61.6131 -178.0546 57.5633 177.4772 -62.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42549 LenC2= 8334 LenP2D= 27347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.87D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00156 0.00272 0.00302 0.00315 0.00379 0.00385 0.00398 0.00401 0.00413 0.00554 0.00576 0.02313 0.02995 0.03073 0.03125 0.03296 0.03567 0.03588 0.03607 0.04244 0.04314 0.04653 0.04659 0.04677 0.04687 0.04797 0.04829 0.04841 0.04959 0.05222 0.05474 0.05475 0.05480 0.05491 0.05547 0.05550 0.05832 0.08093 0.08272 0.08389 0.08869 0.09024 0.09074 0.09104 0.09331 0.11989 0.12145 0.12176 0.12538 0.12654 0.12741 0.12749 0.12875 0.14243 0.15296 0.15433 0.15923 0.15998 0.16000 0.16000 0.16001 0.16005 0.16008 0.16019 0.16153 0.16585 0.21489 0.21876 0.21915 0.21974 0.22252 0.22751 0.24161 0.24488 0.26398 0.27413 0.27812 0.28640 0.28995 0.29058 0.29110 0.29624 0.29629 0.30091 0.31612 0.32215 0.32290 0.32550 0.32712 0.32753 0.32776 0.32799 0.32824 0.32843 0.32866 0.32887 0.32896 0.32917 0.33018 0.33259 0.34015 0.34120 0.34146 0.34160 0.34162 0.34175 0.34177 0.34182 0.34226 0.35425 0.43724 0.44654 0.46398 RFO step: Lambda=-1.41257495D-07. 1 2 0.00052893 0.00000022 0.00000063 0.00000061 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 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 2.79833 1.93935 1.93759 2.96033 2.95994 2.96045 2.95581 2.92198 2.09646 2.09799 2.92185 2.09743 2.09760 2.92265 2.09756 2.09832 2.91533 2.09206 2.09929 2.91957 2.09374 2.09369 2.91973 2.09414 2.09380 2.91935 2.09366 2.09343 2.09082 2.11098 2.08958 2.09127 2.09138 2.09130 2.08965 2.09126 2.08949 2.09151 2.09167 1.97728 1.99362 1.94620 1.93431 1.93558 1.85730 1.86065 1.94442 1.93291 2.04526 1.89237 1.89501 1.89231 1.88965 1.83845 2.04590 1.89006 1.89691 1.89016 1.89016 1.84000 2.04343 1.89636 1.89238 1.89310 1.88989 1.83798 2.04149 1.91078 1.89418 1.87068 1.89230 1.84461 1.95414 1.92292 1.91954 1.90309 1.90442 1.85706 1.95471 1.92211 1.92147 1.90329 1.90305 1.85646 1.95433 1.92109 1.92048 1.90405 1.90460 1.85659 1.91285 1.87739 1.97970 1.91259 1.91471 1.86498 1.94645 1.93782 1.93706 1.88137 1.88178 1.87653 1.93692 1.94663 1.93799 1.88132 1.87662 1.88153 1.94600 1.93872 1.93720 1.88146 1.88096 1.87664 -1.00161 -3.07982 1.14481 3.02740 0.94920 -1.10936 0.96629 3.11412 -1.18015 -1.09675 1.05107 3.03999 3.08298 -1.05238 0.93654 1.03090 -1.11260 -3.10310 3.13894 0.99544 -0.99507 -1.03362 3.10607 1.11556 -1.05643 1.09444 3.08350 3.11953 -1.01279 0.97627 1.00156 -3.13076 -1.14170 3.07731 0.94607 -1.05933 -1.09566 3.05628 1.05088 0.97214 -1.15910 3.11868 3.12547 1.00440 -1.03731 0.97761 -1.14346 3.09802 -1.00853 -3.12960 1.11188 -3.13547 1.02657 -1.01508 -0.99203 -3.11318 1.12836 0.99508 -1.12606 3.11547 3.14151 1.02036 -1.02025 0.98898 -1.13217 3.11040 -0.99714 -3.11829 1.12429 -3.10474 -1.04837 0.99403 -0.95281 1.10356 -3.13722 1.03093 3.08730 -1.15348 -3.13995 1.04472 -1.04143 -1.00751 -3.10602 1.09101 1.01415 -1.08436 3.11267 1.03975 3.13771 -1.04652 -3.11150 -1.01354 1.08541 -1.09120 1.00676 3.10571 3.13462 -1.04962 1.03735 -1.01764 1.08130 -3.11492 1.00409 3.10303 -1.09319 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00014 -0.00016 -0.00017 -0.00017 -0.00019 0.00075 0.00079 0.00077 0.00070 0.00074 0.00072 0.00076 0.00080 0.00078 -0.00048 -0.00047 -0.00049 -0.00036 -0.00036 -0.00037 -0.00045 -0.00045 -0.00046 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00018 0.00020 0.00017 0.00013 0.00015 0.00012 0.00013 0.00015 0.00012 -0.00006 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00012 0.00011 -0.00003 0.00012 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00009 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00038 -0.00040 -0.00036 -0.00009 -0.00006 -0.00008 -0.00012 -0.00009 -0.00011 -0.00014 -0.00011 -0.00013 0.00031 0.00034 0.00034 0.00043 0.00046 0.00046 0.00039 0.00041 0.00042 0.00025 0.00028 0.00029 0.00023 0.00026 0.00027 0.00027 0.00030 0.00031 0.00004 -0.00004 0.00003 -0.00003 -0.00010 -0.00003 -0.00008 -0.00015 -0.00008 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00022 -0.00024 -0.00023 -0.00022 -0.00024 -0.00023 -0.00024 -0.00026 -0.00025 0.00080 0.00081 0.00083 0.00074 0.00074 0.00077 0.00075 0.00076 0.00079 -0.00046 -0.00045 -0.00049 -0.00040 -0.00039 -0.00043 -0.00047 -0.00046 -0.00050 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00005 0.00003 0.00003 0.00006 0.00005 0.00004 0.00006 0.00004 0.00004 0.00024 0.00023 0.00024 0.00019 0.00018 0.00019 0.00020 0.00019 0.00019 2.79828 1.93931 1.93755 2.96034 2.95995 2.96047 2.95584 2.92198 2.09645 2.09799 2.92184 2.09742 2.09760 2.92265 2.09756 2.09831 2.91534 2.09206 2.09928 2.91954 2.09374 2.09369 2.91970 2.09413 2.09380 2.91932 2.09365 2.09344 2.09084 2.11099 2.08957 2.09126 2.09138 2.09129 2.08964 2.09126 2.08948 2.09150 2.09166 1.97741 1.99374 1.94631 1.93429 1.93570 1.85726 1.86063 1.94441 1.93289 2.04525 1.89239 1.89501 1.89233 1.88965 1.83843 2.04592 1.89006 1.89690 1.89012 1.89017 1.83999 2.04343 1.89642 1.89235 1.89309 1.88988 1.83798 2.04158 1.91077 1.89416 1.87069 1.89225 1.84456 1.95417 1.92290 1.91954 1.90308 1.90443 1.85705 1.95470 1.92211 1.92147 1.90331 1.90305 1.85645 1.95436 1.92103 1.92051 1.90407 1.90460 1.85658 1.91286 1.87740 1.97972 1.91260 1.91472 1.86494 1.94646 1.93783 1.93707 1.88135 1.88176 1.87652 1.93693 1.94663 1.93801 1.88130 1.87661 1.88151 1.94601 1.93872 1.93722 1.88145 1.88095 1.87663 -1.00160 -3.07982 1.14484 3.02702 0.94880 -1.10972 0.96621 3.11406 -1.18023 -1.09687 1.05099 3.03988 3.08284 -1.05249 0.93641 1.03121 -1.11226 -3.10276 3.13937 0.99590 -0.99460 -1.03323 3.10648 1.11598 -1.05618 1.09472 3.08379 3.11976 -1.01253 0.97654 1.00182 -3.13046 -1.14139 3.07734 0.94603 -1.05930 -1.09569 3.05618 1.05085 0.97206 -1.15926 3.11860 3.12547 1.00441 -1.03728 0.97758 -1.14348 3.09802 -1.00853 -3.12959 1.11190 -3.13569 1.02632 -1.01531 -0.99225 -3.11342 1.12813 0.99484 -1.12632 3.11523 -3.14088 1.02117 -1.01941 0.98971 -1.13143 3.11117 -0.99639 -3.11753 1.12507 -3.10520 -1.04882 0.99354 -0.95321 1.10317 -3.13765 1.03046 3.08684 -1.15398 -3.13996 1.04470 -1.04145 -1.00754 -3.10605 1.09098 1.01412 -1.08440 3.11263 1.03980 3.13774 -1.04649 -3.11144 -1.01350 1.08545 -1.09115 1.00680 3.10575 3.13486 -1.04939 1.03759 -1.01745 1.08149 -3.11473 1.00428 3.10322 -1.09299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002301 0.000529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.463801e-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 1 1 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 9 10 10 11 11 11 12 12 12 13 13 13 10 39 40 3 4 5 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4808 1.0263 1.0253 1.5665 1.5663 1.5666 1.5641 1.5462 1.1094 1.1102 1.5462 1.1099 1.11 1.5466 1.11 1.1104 1.5427 1.1071 1.1109 1.545 1.108 1.1079 1.5451 1.1082 1.108 1.5449 1.1079 1.1078 1.1064 1.1171 1.1058 1.1067 1.1067 1.1067 1.1058 1.1066 1.1057 1.1068 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 39 3 3 3 4 4 5 2 2 2 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 2 2 2 10 10 20 3 3 3 11 11 22 4 4 4 12 12 24 5 5 5 13 13 26 1 1 1 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 39 40 40 4 5 6 5 6 6 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.2899 114.2259 111.5091 110.8279 110.9006 106.4156 106.6076 111.407 110.7475 117.1845 108.4249 108.5763 108.4215 108.269 105.3355 117.2213 108.2922 108.685 108.2982 108.2982 105.4242 117.0801 108.6537 108.4252 108.4668 108.2827 105.3087 116.9685 109.4797 108.5284 107.1821 108.4206 105.6885 111.9642 110.1754 109.9813 109.0389 109.1152 106.4017 111.9967 110.1287 110.0923 109.0505 109.0365 106.3675 111.9751 110.0705 110.0355 109.0941 109.1258 106.3747 109.5982 107.5666 113.4286 109.5835 109.7049 106.8555 111.5232 111.029 110.9854 107.7943 107.8178 107.5174 110.9771 111.5336 111.0384 107.7914 107.5224 107.8035 111.4975 111.0803 110.9935 107.7999 107.7709 107.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 40 40 40 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 28 29 6 28 29 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -57.3882 -176.4605 65.5925 173.4574 54.3851 -63.5619 55.3646 178.4258 -67.6177 -62.8393 60.2219 174.1784 176.6419 -60.2968 53.6597 59.066 -63.7471 -177.7948 179.8478 57.0347 -57.013 -59.2221 177.9648 63.9171 -60.5289 62.7066 176.6716 178.7358 -58.0286 55.9363 57.385 -179.3795 -65.4145 176.3167 54.2057 -60.6954 -62.7768 175.1122 60.2111 55.6994 -66.4116 178.6873 179.0761 57.5477 -59.4336 56.0131 -65.5153 177.5034 -57.7844 -179.3128 63.7059 -179.6494 58.8179 -58.16 -56.8394 -178.372 64.65 57.014 -64.5186 178.5034 -180.0047 58.4623 -58.4559 56.6642 -64.8688 178.213 -57.1319 -178.6649 64.4169 -177.8886 -60.0674 56.9538 -54.5919 63.2293 -179.7495 59.0682 176.8893 -66.0895 -179.9058 59.858 -59.6696 -57.7258 -177.962 62.5104 58.1067 -62.1295 178.3429 59.5734 179.7776 -59.9611 -178.276 -58.0718 62.1894 -62.5213 57.6829 177.9441 179.6005 -60.1388 59.4355 -58.3067 61.9541 -178.4716 57.53 177.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.886947 0.000000 4.965169 1.553427 0.000000 4.458331 1.553863 2.558636 0.000000 4.408290 1.553506 2.552930 2.499884 0.000000 2.475331 1.552638 2.496360 2.552988 2.558068 0.000000 6.375768 2.595543 1.534174 3.074805 3.082794 3.908827 0.000000 4.779816 2.596360 3.076541 1.534086 3.911933 3.081213 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3.530046 5.213442 5.667621 7.446290 2.204792 5.445860 6.524173 8.591726 1.105708 4.700987 6.252573 6.103683 6.093812 3.785544 3.781932 4.748722 6.266320 4.940444 6.447931 7.671508 7.677967 2.523950 2.519476 4.607009 6.159002 7.068101 7.370030 6.083909 8.649402 9.566256 8.647964 0.000000 6.653572 4.311332 4.734163 5.186728 2.829744 5.173044 4.759029 6.674701 2.200337 5.521961 5.772169 7.630619 1.106778 4.502436 5.831150 4.963228 5.272580 2.572918 3.129902 5.031599 6.192838 3.845595 5.359524 7.132852 6.905181 2.541766 3.104720 4.771292 5.970531 6.133191 6.714832 5.572834 7.496521 8.660503 7.712713 1.787665 0.000000 5.582669 4.305963 5.189318 5.167389 2.822891 4.725424 5.661310 6.657952 2.199302 4.590629 6.849587 7.607781 1.106863 4.980663 6.180118 5.247969 4.939916 3.116254 2.566023 4.611831 5.830680 4.965155 6.186091 6.893959 7.117884 3.103983 2.545414 3.623426 5.067128 7.395585 7.642770 6.684437 7.680498 8.640300 7.476982 1.787403 1.785446 0.000000 1.026261 4.203063 5.072800 4.701757 5.039212 2.702507 6.559842 4.720888 5.378996 2.108970 7.519414 5.817630 6.591840 5.163513 4.849945 5.796112 4.544840 6.064663 4.886061 2.936141 2.486543 7.017956 6.789144 3.813285 5.246541 5.858124 4.624198 2.986088 2.563787 8.548573 7.393854 7.600036 6.744027 6.175632 5.694255 7.074711 7.420517 6.482534 0.000000 1.025329 4.736236 5.898520 5.238088 5.083043 3.396804 7.318557 5.629459 5.290663 2.118998 8.443297 6.590131 6.181339 5.927795 5.956769 6.257883 4.778428 6.140827 4.626934 3.572843 3.675174 7.547823 7.574666 4.874159 6.336099 6.015334 4.452611 2.415694 2.563939 9.426141 8.505102 8.475608 7.440562 7.117043 6.236583 6.620245 7.096559 5.820231 1.695914 0.000000 0.5889857 0.5610523 0.3611420 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= 182 182 182 182 182 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42549 LenC2= 8290 LenP2D= 27146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.07D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 181 181 182 182 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.030116515267 -527.157895532184 -0.127779016917 -527.458156541740 -0.300261009557 -527.458227388273 -0.000070846533 -527.460623174582 -0.002395786309 -527.460635613831 -0.000012439249 -527.460639847015 -0.000004233184 -527.460790478661 -0.000150631646 -527.460791306712 -0.000000828051 -527.460791273029 0.000000033683 -527.460791353833 -0.000000080803 -527.460791354255 -0.000000000423 -527.460791354382 -0.000000000127 -527.460791354375 0.000000000008 -527.460791354 14 5.248543334899e+02 -3.014591336017e+03 1.066460873211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 402653184 MDV= 257682069 LenX= 257682069 LenY= 257647772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88752495e-01 3.55126084e-01 -2.73190598e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002173474 -0.008058825 -0.008390084 -0.000177459 0.001595169 -0.000305926 0.000937165 0.000154001 -0.001408081 -0.000428388 -0.001556660 0.001270835 -0.000513484 -0.000284324 0.001821463 0.004694128 -0.001666792 -0.000846947 -0.000392068 -0.000546261 -0.001996091 -0.000822861 0.000171167 0.001682243 0.001199137 0.000216282 0.002688756 0.009409770 -0.000038495 0.005001266 -0.002704986 -0.003709270 -0.001787427 -0.003999917 0.002545108 0.001789181 0.003983443 -0.002699502 0.002230408 -0.000415680 -0.000365336 0.000448223 -0.000730168 0.000189064 0.000711032 -0.000768862 -0.000355179 -0.000507681 0.000092707 0.000683764 -0.000542866 0.000252863 -0.000002183 -0.000598322 0.000913313 0.000794137 -0.000866661 -0.000153554 0.002209557 -0.001953491 -0.000691454 0.001660783 0.000366547 -0.000923959 -0.000866513 0.001088060 -0.000282756 -0.000304124 0.000821831 -0.000442721 0.000637352 -0.000971402 -0.000671872 0.000582285 -0.000812036 0.000626176 -0.000293392 -0.001263190 0.000237817 -0.000743531 -0.001122592 -0.003778500 0.002031921 0.003477134 -0.001459410 0.001489895 -0.000523284 -0.004110871 -0.005175709 -0.002776786 -0.004072336 0.004263697 0.004034587 0.005180771 -0.002786365 0.003811752 -0.002604354 -0.005056233 -0.004049200 -0.005275438 0.004048566 0.002660454 0.004498318 0.004212655 -0.003760414 0.005177670 -0.003763548 0.002793551 -0.004386761 -0.004426416 -0.003798172 0.002655850 0.004986527 -0.004357075 -0.009736419 0.002455782 0.011599942 0.011858625 0.007770949 -0.005659533 0.011858625 0.003386517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.466202060497 -527.466240448407 -0.000038387910 -527.466240218588 0.000000229819 -527.466240594699 -0.000000376112 -527.466240596147 -0.000000001448 -527.466240596411 -0.000000000264 -527.466240596423 -0.000000000011 -527.466240596423 0.000000000000 -527.466240596 8 5.244146194413e+02 -2.991468301504e+03 1.055221385953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 402653184 MDV= 257682069 LenX= 257682069 LenY= 257647772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.964108 -9.909732 -9.900091 -9.884828 -9.883481 -9.881748 -9.878836 -9.878337 -9.877958 -9.877932 -9.876889 -9.876663 -9.875640 -0.789333 -0.744505 -0.695290 -0.691491 -0.669949 -0.627622 -0.599458 -0.595474 -0.551353 -0.535770 -0.511421 -0.505628 -0.461383 -0.429806 -0.420276 -0.414231 -0.404732 -0.385077 -0.378937 -0.376998 -0.358640 -0.353851 -0.351915 -0.346765 -0.322514 -0.321554 -0.317099 -0.313096 -0.307820 -0.300756 -0.294498 -0.292651 -0.284116 -0.278339 -0.277338 -0.263890 -0.252017 -0.248769 -0.246391 -0.166163 0.063209 0.071730 0.089475 0.090749 0.091836 0.102927 0.111931 0.114313 0.127667 0.132984 0.139060 0.143498 0.146005 0.147667 0.151591 0.154949 0.159604 0.164085 0.168574 0.173350 0.181258 0.183376 0.184348 0.188362 0.190291 0.195707 0.200801 0.207626 0.215148 0.219587 0.223150 0.229940 0.235597 0.245699 0.250998 0.256035 0.264176 0.267906 0.271815 0.274161 0.282193 0.287885 0.294921 0.301240 0.305402 0.322682 0.334369 0.335979 0.340473 0.352881 0.367845 0.378746 0.392400 0.398723 0.399057 0.411651 0.427044 0.436212 0.440501 0.452835 0.456166 0.477176 0.483781 0.497780 0.511132 0.523024 0.540255 0.559212 0.586038 0.593716 0.600390 0.640070 0.663356 0.688863 0.714450 0.729240 0.746415 0.754771 0.829439 0.876299 0.897791 0.912673 0.923035 0.942686 0.957985 0.970052 0.989138 1.004146 1.012725 1.021579 1.030234 1.031298 1.057617 1.073196 1.077085 1.090990 1.094557 1.100085 1.107238 1.117839 1.122253 1.171874 1.176145 1.195990 1.203940 1.211207 1.227069 1.237169 1.257761 1.267939 1.280705 1.307299 1.325496 1.378576 1.447187 1.473049 1.529625 1.543632 22.479930 22.552586 22.581055 22.592415 22.620250 22.661161 22.667275 22.681122 22.688335 22.695727 22.726795 22.731192 31.482803 22.050007 15.959657 15.960269 15.958410 15.958401 15.958363 15.957116 15.957152 15.957632 15.957195 15.956612 15.957630 15.957632 1.747638 1.317806 1.329107 1.349489 1.397369 1.464507 1.359085 1.386109 1.401293 1.286581 1.336076 1.307003 1.225909 1.168596 0.936788 0.851742 0.968417 1.097999 1.015811 1.007738 1.050759 1.037065 1.180279 1.048489 1.093756 1.241669 1.179321 1.174127 1.116447 1.137621 1.143199 1.132391 1.092885 1.093485 1.130821 1.125347 1.377074 1.332354 1.404112 1.614971 1.022727 1.181438 1.000683 1.029667 1.070730 1.014524 1.102709 1.186471 1.060584 1.108333 1.095562 1.181381 1.362437 0.873677 0.929011 0.906523 1.081087 1.131230 1.160014 1.268175 1.033600 1.031291 0.957959 1.006632 1.066510 1.165253 1.235484 1.198700 1.139753 1.376930 1.520084 1.343072 1.278212 1.518580 1.467577 1.546229 1.626265 1.476934 1.498720 1.406975 1.265775 1.310428 1.411006 1.118567 1.233141 1.295624 1.526084 1.515029 1.464719 1.411093 1.541559 1.507354 2.043308 1.861023 2.125003 2.314178 2.142357 2.382937 2.437874 1.787377 2.160500 1.754809 2.727420 2.397273 2.059199 2.342218 2.279615 2.221056 1.995086 2.114854 2.000766 1.954322 1.813954 1.872540 1.871131 1.950131 1.946140 2.202701 2.468072 3.114350 3.128038 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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0.81434 0.72404 0.69269 0.89909 0.90569 0.89262 0.19671 0.21199 0.18814 0.51474 0.29447 0.51450 0.29652 0.51474 0.29427 0.51457 0.29999 0.51453 0.29877 0.51483 0.29913 0.51276 0.26398 0.51513 0.30131 0.51578 0.27589 0.51607 0.27564 0.51596 0.27986 0.51585 0.27348 0.51586 0.27760 0.51540 0.26577 0.51833 0.26062 0.51664 0.28855 0.51141 0.27347 0.51090 0.28068 0.51087 0.27968 0.51087 0.27983 0.51140 0.27340 0.51094 0.28059 0.51134 0.27230 0.51099 0.28127 0.51094 0.28133 0.50332 0.24032 0.50407 0.22799 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.564824 0.519093 -0.456856 -0.455904 -0.455645 -0.468717 -0.400819 -0.400729 -0.402754 -0.445946 -0.699108 -0.698783 -0.699578 0.190788 0.188976 0.190993 0.185446 0.186693 0.186048 0.223256 0.183562 0.208329 0.208295 0.204183 0.210673 0.206540 0.218832 0.221050 0.194816 0.215120 0.208414 0.209444 0.209308 0.215198 0.208470 0.216357 0.207738 0.207737 0.256357 0.267948 0.00000 -2.12228809e-01 3.63643492e-01 -2.31648223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5394 0.9243 -0.5888 1.2215 -88.5963 -80.0695 -88.7982 1.6262 -3.3214 0.4904 -2.7750 5.7519 -2.9769 1.6262 -3.3214 0.4904 3.8313 35.7554 2.0844 18.6344 5.9910 -8.2357 -4.7305 1.9137 9.2251 -9.3537 -2194.2597 -1919.4567 -662.2874 37.7225 -35.0128 94.0188 72.9528 -16.0494 23.8235 -668.7742 -504.5608 -438.0145 -6.3616 12.8481 -3.1892 0 -527.4662406 2.657E-9 6.42E-6 -2.063146,4.2763684,-2.2132224,1.2090149,-2.4694033,0.3645852 C01 [X(C12H27N1)] -0.2122288 0.3636435 -0.2316482 @ 0.000004194 0.000009755 0.000005585 -0.000010866 -0.000017360 -0.000002241 0.000003851 0.000013086 0.000005106 0.000009966 -0.000007905 0.000005593 -0.000012383 0.000011431 -0.000014916 0.000003696 -0.000006055 -0.000001066 -0.000006138 0.000011992 0.000001225 0.000007564 -0.000001523 -0.000001511 0.000005553 -0.000002386 0.000008984 0.000000070 0.000008033 0.000002846 -0.000008926 -0.000003174 0.000002546 0.000000643 0.000008552 -0.000007313 0.000007120 -0.000005841 0.000001931 -0.000012340 0.000002114 -0.000002710 0.000001953 -0.000008749 -0.000002466 -0.000005971 0.000005392 0.000004801 -0.000004016 -0.000007961 -0.000006716 0.000009381 0.000000487 0.000001491 0.000001610 -0.000011653 0.000003260 -0.000004933 0.000005633 -0.000001186 0.000013101 -0.000000492 0.000002108 -0.000004147 -0.000003579 0.000006143 -0.000009113 -0.000004203 0.000003861 0.000003783 0.000002800 -0.000013208 0.000004535 0.000015851 0.000009228 -0.000004363 0.000002902 -0.000008186 -0.000001431 -0.000004193 0.000003324 0.000007094 -0.000003611 -0.000003781 0.000000565 -0.000003410 -0.000002903 0.000000065 0.000007158 0.000005562 0.000001913 0.000001501 -0.000002216 -0.000005371 0.000005136 -0.000000070 0.000000538 0.000004497 0.000002321 0.000009656 -0.000001078 -0.000005400 -0.000000157 -0.000004601 -0.000002148 -0.000007961 -0.000001621 -0.000000695 -0.000000035 0.000000703 0.000004301 -0.000003950 -0.000007004 0.000005169 0.000009366 -0.000003509 -0.000009724 -0.000004117 -0.000007117 0.000003072 158.13509999999997 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256501 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12416.inp" -scrdir="/scratch/" chk=000256501-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256501 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000034 0.027343 0.009532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.3660306056 184 420 184 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.915615 0.000000 4.963407 1.566541 0.000000 4.539133 1.566335 2.579219 0.000000 4.454916 1.566603 2.580566 2.512038 0.000000 2.470901 1.564145 2.507094 2.586193 2.576218 0.000000 6.423615 2.656724 1.546247 3.123211 3.196129 3.954047 0.000000 4.887232 2.657009 3.158617 1.546176 3.959572 3.170665 3.707268 0.000000 4.692655 2.655600 3.171952 3.958735 1.546603 3.137485 3.857811 5.288080 0.000000 1.480815 2.648620 3.949348 3.197265 3.116373 1.542725 5.279920 3.843060 3.674732 0.000000 7.488211 4.006503 2.562194 4.555364 4.588707 5.056839 1.544970 4.839489 4.929763 6.510640 0.000000 5.998386 4.007043 4.569173 2.562694 5.062637 4.586741 4.796573 1.545052 6.520446 4.959182 5.904145 0.000000 5.777143 4.006005 4.579809 5.062866 2.562557 4.556526 4.959117 6.520996 1.544853 4.778024 6.004281 7.589324 0.000000 4.987882 2.187098 1.109399 3.528864 2.801881 2.712902 2.169286 4.180729 2.802503 4.156475 2.756597 5.636971 4.235294 0.000000 4.968900 2.189683 1.110211 2.865950 3.529837 2.658483 2.167884 2.867458 4.149584 4.152901 2.768631 4.319971 5.616971 1.764884 0.000000 5.583219 2.185544 2.828182 1.109910 2.687713 3.532229 2.784379 2.167983 4.168411 4.188637 4.252184 2.762012 5.080322 3.815718 3.284043 0.000000 4.263143 2.190776 3.531498 1.110001 2.693694 2.845003 4.136732 2.168051 4.162100 2.875649 5.614285 2.763442 5.076958 4.354336 3.863762 1.766164 0.000000 5.523089 2.190587 2.826495 2.702029 1.109983 3.528623 2.857875 4.174233 2.170621 4.137031 4.278931 5.088317 2.763162 3.183421 3.848980 2.400632 2.990188 0.000000 4.188092 2.187877 3.530206 2.680630 1.110382 2.841865 4.182460 4.158203 2.168501 2.797523 5.635116 5.067934 2.764126 3.819894 4.354340 2.956228 2.383909 1.765170 0.000000 2.637260 2.197054 2.675500 3.538918 2.864164 1.107070 4.172533 4.158018 2.844915 2.148178 5.066288 5.628773 4.301945 2.407884 2.894537 4.360247 3.862008 3.859058 3.295545 0.000000 2.694383 2.187458 2.717922 2.811448 3.528820 1.110896 4.166575 2.805557 4.164363 2.167299 5.099589 4.248405 5.627029 3.059229 2.393441 3.821755 3.209544 4.354773 3.829129 1.767714 0.000000 6.725421 2.908466 2.190932 3.452707 2.859411 4.322871 1.107958 4.382402 3.391885 5.492986 2.175152 5.377437 4.220843 2.544739 3.093159 2.937607 4.295832 2.244157 3.850306 4.475246 4.778864 0.000000 6.713447 2.919361 2.188423 2.786412 3.592801 4.290852 1.107931 3.157904 4.580263 5.496702 2.176124 3.982883 5.622363 3.091828 2.527651 2.227863 3.814717 3.140633 4.400239 4.753918 4.378910 1.774352 0.000000 4.136539 2.917666 3.527760 2.190431 4.315519 2.838713 4.420930 1.108171 5.500873 3.349094 5.471094 2.175534 6.813007 4.391387 3.067849 3.092778 2.535759 4.775532 4.422927 3.832783 2.213911 5.133209 4.058816 0.000000 5.491290 2.912149 2.817808 2.189828 4.310575 3.528279 3.183210 1.107989 5.504155 4.530286 4.052173 2.175217 6.814259 3.853200 2.288624 2.535973 3.092396 4.427743 4.756503 4.334591 3.035547 4.058396 2.614753 1.774172 0.000000 5.302004 2.911974 2.834792 4.317226 2.189870 3.490978 3.372279 5.506571 1.107918 4.376345 4.170021 6.819462 2.175739 2.197575 3.818553 4.436296 4.766638 2.540060 3.092665 3.027286 4.359290 2.922162 4.284319 5.772089 5.499462 0.000000 3.887272 2.911325 3.542989 4.302928 2.189331 2.795065 4.555754 5.494367 1.107797 3.135345 5.561157 6.802950 2.176060 3.056254 4.333329 4.759667 4.407906 3.093553 2.533836 2.268591 3.835353 4.286970 5.282205 5.483339 5.769534 1.773900 0.000000 2.099037 2.908518 4.278368 3.593913 2.776038 2.179082 5.489391 4.567248 3.114830 1.106415 6.778216 5.623404 3.957811 4.358461 4.728746 4.410213 3.154800 3.813349 2.244575 2.496484 3.085460 5.480943 5.789954 4.261414 5.261978 4.005516 2.549427 0.000000 2.180852 2.891470 4.312593 2.845638 3.439402 2.188610 5.485240 3.358489 4.352173 1.117081 6.813160 4.204341 5.359952 4.766443 4.453266 3.844917 2.248140 4.292254 2.936491 3.081499 2.544232 5.727127 5.478102 2.875294 4.246780 5.095553 4.014566 1.785715 0.000000 8.492236 4.848364 3.529943 5.207742 5.267208 6.035269 2.205255 5.502683 5.648142 7.437502 1.105756 6.366641 6.539955 3.778469 3.787242 4.695986 6.242827 4.751609 6.283270 6.097126 6.108793 2.519960 2.523536 6.259283 4.708532 4.893111 6.398901 7.650984 7.666276 0.000000 7.514153 4.313537 2.826354 4.744338 5.202300 5.158946 2.199695 4.675982 5.628810 6.658007 1.106651 5.729193 6.844114 3.112336 2.575219 4.585888 5.847191 5.030741 6.202814 5.211451 4.961029 3.103612 2.542519 5.208746 3.728262 4.913488 6.116247 7.091581 6.923437 1.787538 0.000000 7.519357 4.302447 2.824221 5.163981 4.719812 5.180701 2.199188 5.579099 4.703126 6.650082 1.106711 6.777662 5.738977 2.560446 3.130734 4.970829 6.171315 4.521059 5.820471 4.951227 5.314237 2.543264 3.104049 6.084784 4.854953 3.773517 5.270631 6.835531 7.119058 1.787854 1.785152 0.000000 6.835736 4.305255 4.724990 2.823965 5.171341 5.193496 4.594031 2.199123 6.664063 5.666538 5.677466 1.106668 7.616419 5.828568 4.615725 2.565123 3.120587 4.955615 5.241586 6.188670 4.986607 5.074892 3.629389 3.103593 2.543245 6.906502 7.113640 6.195172 4.957298 5.958986 5.599978 6.634248 0.000000 6.518895 4.848950 5.233702 3.530406 6.041243 5.253651 5.477010 2.205488 7.446623 5.658837 6.393710 1.105795 8.592435 6.284048 4.775038 3.781398 3.784309 6.107490 6.090630 6.263276 4.709414 6.186077 4.647202 2.522682 2.519920 7.680326 7.666114 6.440771 4.914123 6.848761 6.039094 7.295268 1.787550 0.000000 5.798501 4.312011 5.184460 2.827959 5.179655 4.751316 5.531603 2.199884 6.665226 4.771811 6.771080 1.106647 7.619804 6.201747 5.051006 3.123767 2.571061 5.274980 4.943670 5.848046 4.531486 5.977497 4.784099 2.542264 3.103753 7.130253 6.885651 5.369341 3.842951 7.255552 6.684169 7.587694 1.785171 1.787671 0.000000 6.246230 4.847056 5.250581 6.040569 3.530046 5.213443 5.667622 7.446290 2.204792 5.445860 6.524173 8.591726 1.105708 4.700987 6.252573 6.103683 6.093811 3.785544 3.781933 4.748722 6.266320 4.940444 6.447932 7.671509 7.677967 2.523950 2.519476 4.607009 6.159002 7.068102 7.370030 6.083909 8.649403 9.566256 8.647964 0.000000 6.653572 4.311333 4.734163 5.186727 2.829744 5.173044 4.759030 6.674701 2.200337 5.521960 5.772169 7.630619 1.106778 4.502436 5.831150 4.963228 5.272579 2.572918 3.129902 5.031599 6.192838 3.845596 5.359525 7.132853 6.905181 2.541766 3.104720 4.771292 5.970531 6.133192 6.714832 5.572834 7.496521 8.660503 7.712712 1.787665 0.000000 5.582669 4.305964 5.189318 5.167388 2.822890 4.725424 5.661310 6.657952 2.199303 4.590628 6.849587 7.607780 1.106863 4.980663 6.180117 5.247969 4.939915 3.116253 2.566023 4.611831 5.830680 4.965155 6.186091 6.893959 7.117883 3.103983 2.545414 3.623426 5.067127 7.395585 7.642769 6.684436 7.680498 8.640299 7.476982 1.787404 1.785446 0.000000 1.026261 4.203063 5.072800 4.701757 5.039212 2.702506 6.559842 4.720888 5.378995 2.108970 7.519413 5.817629 6.591840 5.163513 4.849944 5.796111 4.544840 6.064663 4.886061 2.936140 2.486542 7.017956 6.789143 3.813285 5.246542 5.858123 4.624198 2.986088 2.563787 8.548573 7.393852 7.600036 6.744027 6.175631 5.694254 7.074711 7.420517 6.482534 0.000000 1.025329 4.736237 5.898520 5.238088 5.083043 3.396805 7.318557 5.629460 5.290663 2.118998 8.443297 6.590131 6.181339 5.927796 5.956769 6.257883 4.778429 6.140827 4.626934 3.572843 3.675173 7.547823 7.574666 4.874160 6.336099 6.015334 4.452611 2.415695 2.563939 9.426142 8.505101 8.475608 7.440563 7.117043 6.236583 6.620245 7.096559 5.820231 1.695915 0.000000 C12H27N 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 0 158.13509999999997 AuxInfo=1/0/N:11,12,13,7,8,9,3,4,5,6,10,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s1s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5889857 0.5610523 0.3611421 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= 8778 NPrTT= 42549 LenC2= 8290 LenP2D= 27146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.07D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 181 181 182 182 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.051232631367 -527.174177184631 -0.122944553265 -527.463724960714 -0.289547776083 -527.463664628933 0.000060331781 -527.465939718840 -0.002275089907 -527.466033420014 -0.000093701174 -527.466037703207 -0.000004283192 -527.466228507654 -0.000190804448 -527.466229192230 -0.000000684576 -527.466229170689 0.000000021541 -527.466229260046 -0.000000089356 -527.466229260539 -0.000000000493 -527.466229260657 -0.000000000118 -527.466229260661 -0.000000000004 -527.466229261 14 5.244146612134e+02 -2.991468303213e+03 1.055221382133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137152. IVT= 122722 IEndB= 122722 NGot= 402653184 MDV= 257681753 LenX= 257681753 LenY= 257647456 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148025866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 1.14D+02 2.52D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 8.72D+00 4.56D-01. 120 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 2.27D-02 1.30D-02. 120 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.23D-06 1.13D-04. 38 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 4.67D-11 4.91D-07. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.77D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.872 -0.578 144.297 0.835 0.749 121.036 212.014 -2.994 209.348 0.693 2.957 204.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2889.800S 2018-02-24T02:44:54.000+01:00 -13.96411 -9.90973 -9.90009 -9.88482 -9.88348 -9.88175 -9.87883 -9.87834 -9.87796 -9.87793 -9.87689 -9.87666 -9.87564 -0.78933 -0.74450 -0.69529 -0.69149 -0.66995 -0.62762 -0.59946 -0.59547 -0.55135 -0.53577 -0.51142 -0.50563 -0.46138 -0.42981 -0.42027 -0.41423 -0.40473 -0.38508 -0.37894 -0.37700 -0.35864 -0.35385 -0.35191 -0.34676 -0.32251 -0.32155 -0.31710 -0.31310 -0.30782 -0.30076 -0.29450 -0.29265 -0.28412 -0.27834 -0.27734 -0.26389 -0.25202 -0.24877 -0.24639 -0.16616 0.06321 0.07173 0.08948 0.09075 0.09183 0.10293 0.11193 0.11431 0.12767 0.13299 0.13906 0.14350 0.14601 0.14766 0.15159 0.15495 0.15960 0.16408 0.16857 0.17335 0.18126 0.18337 0.18435 0.18836 0.19029 0.19570 0.20080 0.20762 0.21515 0.21959 0.22315 0.22995 0.23560 0.24570 0.25100 0.25604 0.26417 0.26791 0.27182 0.27416 0.28219 0.28789 0.29492 0.30124 0.30540 0.32268 0.33437 0.33598 0.34047 0.35288 0.36784 0.37874 0.39240 0.39872 0.39906 0.41165 0.42704 0.43622 0.44050 0.45283 0.45617 0.47718 0.48378 0.49778 0.51114 0.52303 0.54025 0.55921 0.58603 0.59372 0.60039 0.64007 0.66336 0.68885 0.71446 0.72924 0.74642 0.75476 0.82945 0.87630 0.89779 0.91267 0.92304 0.94268 0.95799 0.97005 0.98914 1.00415 1.01273 1.02158 1.03024 1.03130 1.05762 1.07320 1.07709 1.09099 1.09456 1.10009 1.10724 1.11784 1.12225 1.17188 1.17615 1.19599 1.20394 1.21121 1.22707 1.23717 1.25776 1.26794 1.28070 1.30730 1.32549 1.37858 1.44719 1.47305 1.52962 1.54363 22.47993 22.55259 22.58105 22.59242 22.62025 22.66116 22.66727 22.68112 22.68834 22.69573 22.72680 22.73119 31.48280 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.564834 0.519035 -0.456816 -0.455806 -0.455618 -0.468675 -0.400788 -0.400743 -0.402850 -0.445972 -0.699123 -0.698793 -0.699568 0.190786 0.188943 0.190963 0.185425 0.186691 0.186069 0.223269 0.183550 0.208314 0.208277 0.204174 0.210665 0.206569 0.218856 0.221062 0.194821 0.215123 0.208419 0.209447 0.209307 0.215198 0.208475 0.216361 0.207739 0.207741 0.256358 0.267950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.040525 0.519035 -0.077087 -0.079418 -0.082858 -0.061856 0.015803 0.014096 0.022576 -0.030090 -0.066135 -0.065813 -0.067727 0.00000 -2.17354925e-01 -3.65769931e-01 2.23316173e-01 1.46871748e+02 -5.77954336e-01 1.44297190e+02 8.34967353e-01 7.48548706e-01 1.21035742e+02 -31.5290 -16.0550 -12.5622 -0.0005 0.0006 0.0007 13.1234 48.9348 55.2962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.7122 48.6053 55.0162 59.2980 62.6236 77.1022 86.1828 101.7868 128.2879 208.6198 224.2739 232.7620 234.2192 245.5802 253.9108 262.5609 295.5764 312.7683 328.4343 332.2918 338.6563 351.9058 453.8291 561.9708 573.7017 612.2340 721.8430 736.3150 740.7423 776.3785 782.5790 834.0161 846.7806 860.4367 881.6255 893.3543 925.3802 952.9234 969.3677 999.7258 1033.0103 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