Gaussian 09 GINC-KIMIK2121 CBGUSER 000144454 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000144454.chk nprocshared=8 mem=21GB #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 000144454 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 8 9 4 5 13 4 6 7 14 15 16 6 17 18 19 20 8 21 22 23 24 10 11 12 25 26 27 28 29 30 31 32 33 1.4789 1.4681 1.4611 1.5344 1.5389 1.0897 1.5272 1.5399 1.5398 1.0943 1.0976 1.0942 1.5336 1.0958 1.0972 1.0967 1.0946 1.5359 1.0965 1.0977 1.0936 1.0955 1.5323 1.5323 1.5333 1.0967 1.0972 1.0952 1.0941 1.0968 1.0979 1.0944 1.0985 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 1 4 4 5 4 4 4 6 6 7 2 2 2 3 3 15 2 2 2 6 6 17 3 3 3 5 5 19 3 3 3 8 8 21 1 1 1 7 7 23 1 1 1 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 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 8 9 9 4 5 13 5 13 13 6 7 14 7 14 14 3 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 12 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.7877 111.4945 110.6242 113.3823 107.0722 116.6342 101.1417 108.2336 109.1848 102.035 109.3837 113.1548 110.6716 110.9203 110.4076 100.0819 110.7519 114.2008 110.6472 113.5558 107.5353 105.2631 113.224 110.0047 112.0804 109.5042 106.7669 105.3278 110.0328 113.0923 109.2222 111.9398 107.2056 112.6176 110.619 108.8499 110.2998 108.0736 106.127 112.9087 113.7438 111.0881 105.6356 106.1497 106.785 108.5838 108.5764 109.3762 110.0738 110.0954 110.0983 111.5971 110.3974 113.4783 106.8658 108.4263 105.7037 114.6629 112.0047 109.946 108.8533 104.7099 106.0808 114.0508 109.0684 113.9342 104.8264 108.6177 105.6193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 8 8 8 9 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 4 5 13 4 5 13 7 23 24 7 23 24 10 11 12 10 11 12 3 15 16 3 15 16 3 15 16 6 17 18 6 17 18 6 17 18 2 15 16 2 15 16 2 15 16 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 3 19 20 3 19 20 3 19 20 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8.8202 -101.8516 135.5607 -117.1453 132.183 9.5952 44.4417 -75.9258 163.5593 170.865 50.4975 -70.0173 -172.3128 -52.6423 67.522 59.997 179.6675 -60.1682 -65.2124 178.0208 56.4512 49.0642 -67.7027 170.7277 163.742 46.9752 -74.5944 87.0799 -35.6786 -155.0382 -31.842 -154.6005 86.0398 -145.8071 91.4344 -27.9252 -47.5837 69.2614 -169.7061 69.6514 -173.5034 -52.471 -166.8097 -49.9646 71.0679 27.8062 -89.794 150.3553 -88.4983 153.9015 34.0509 148.5984 30.9982 -88.8525 -21.1595 -145.0989 98.6663 90.4942 -33.4451 -149.6799 -146.3053 89.7554 -26.4794 2.6293 120.776 -120.6579 126.1192 -115.734 2.832 -115.5899 2.5568 121.1229 -37.7788 87.1247 -159.7189 86.3369 -148.7596 -35.6032 -158.0527 -33.1492 80.0072 51.4862 170.1791 -71.3737 -67.2448 51.4481 169.8954 171.2034 -70.1037 48.3435 80.6907 -43.9954 -161.6718 -160.5739 74.7401 -42.9363 -39.0238 -163.7098 78.6138 73.9567 -169.2514 -51.5347 -45.2784 71.5136 -170.7698 -166.8156 -50.0236 67.693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6392 LenP2D= 22296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00331 0.00333 0.00397 0.00517 0.01156 0.01432 0.01516 0.01818 0.02220 0.02737 0.03388 0.03737 0.04262 0.04470 0.04619 0.04805 0.04922 0.05067 0.05108 0.05305 0.05395 0.05447 0.05525 0.05600 0.05655 0.05683 0.05745 0.05815 0.06140 0.06241 0.06332 0.06678 0.06851 0.07020 0.07078 0.07247 0.08136 0.08279 0.08539 0.09204 0.09609 0.09977 0.11445 0.14008 0.15071 0.15492 0.15754 0.15822 0.15992 0.16000 0.16022 0.16033 0.16035 0.16209 0.16645 0.17972 0.18948 0.22863 0.24354 0.25565 0.26907 0.27332 0.27819 0.28713 0.28790 0.29176 0.30231 0.30457 0.32345 0.33655 0.33887 0.33950 0.33954 0.33996 0.34011 0.34045 0.34049 0.34071 0.34091 0.34157 0.34171 0.34200 0.34283 0.34295 0.34324 0.34331 0.34351 0.34452 0.34703 0.35295 0.36269 0.40609 RFO step: Lambda=-3.35639479D-07. 1 2 3 0.00173079 0.00000172 0.00000000 0.00000173 0.00000099 0.00000099 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.84765 2.80285 2.84922 2.93795 2.95418 2.08614 2.93194 2.95207 2.95697 2.08823 2.09158 2.08638 2.96403 2.08246 2.09320 2.09130 2.08785 2.93101 2.09109 2.09293 2.11782 2.08522 2.93405 2.93446 2.95407 2.08829 2.08837 2.08718 2.08600 2.08755 2.08980 2.09026 2.09042 2.08949 1.97423 2.02315 2.03238 1.94622 1.93246 1.91571 1.77855 1.94784 1.94000 1.77248 1.89020 1.97500 1.95479 1.94135 1.92545 1.73980 1.91655 1.98656 1.93754 1.99340 1.88710 1.82992 1.91353 1.93050 1.96786 1.93419 1.88789 1.83286 1.92055 1.94604 1.93025 1.96293 1.87200 1.96555 1.90874 1.92749 1.90835 1.88158 1.86950 1.94114 1.97081 1.90511 1.89602 1.89311 1.85428 1.91117 1.89923 1.96581 1.87180 1.89775 1.91576 1.92487 1.91128 1.96249 1.89050 1.89829 1.87447 1.96212 1.91782 1.92108 1.88535 1.87731 1.89856 1.93431 1.93393 1.94662 1.88079 1.88710 1.87862 0.20031 -1.76692 2.36802 -2.21226 2.10370 -0.04455 0.81276 -1.32409 2.90090 -3.06193 1.08441 -0.97379 -3.06927 -1.02839 1.10001 0.82593 2.86682 -1.28797 -1.20989 3.03786 0.91968 0.85219 -1.18326 2.98176 2.92379 0.88835 -1.22983 1.55908 -0.55782 -2.63829 -0.51282 -2.62972 1.57301 -2.58999 1.57630 -0.50417 -0.86296 1.15658 -2.98762 1.19754 -3.06610 -0.92713 -2.94525 -0.92571 1.21327 0.54543 -1.53231 2.67591 -1.46796 2.73749 0.66252 2.65150 0.57377 -1.50120 -0.25962 -2.38513 1.84494 1.68072 -0.44479 -2.49791 -2.42988 1.72780 -0.32532 -0.01960 2.05162 -2.13906 2.06118 -2.15079 -0.05828 -2.10295 -0.03173 2.06077 -0.78215 1.39733 -2.87741 1.34358 -2.76013 -0.75168 -2.91286 -0.73338 1.27506 0.85896 2.93776 -1.26305 -1.19914 0.87966 2.96204 3.01354 -1.19085 0.89153 1.06021 -1.04011 -3.13059 3.12606 1.02574 -1.06473 -1.09830 3.08456 0.99409 0.99806 3.08520 -1.10546 -1.12347 0.96367 3.05619 3.11708 -1.07896 1.01356 -0.00015 -0.00002 -0.00003 0.00001 -0.00004 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00003 -0.00010 -0.00001 -0.00007 -0.00004 -0.00002 -0.00006 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 -0.00008 0.00001 -0.00001 -0.00007 -0.00003 -0.00007 -0.00003 0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00007 -0.00002 -0.00007 -0.00004 0.00002 0.00005 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00010 0.00029 -0.00002 -0.00001 -0.00008 0.00005 0.00004 0.00003 -0.00002 0.00008 -0.00002 -0.00006 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00001 -0.00002 0.00001 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0.00009 0.00015 0.00015 0.00002 -0.00028 0.00001 -0.00005 0.00018 0.00011 0.00013 0.00007 0.00008 -0.00027 0.00012 -0.00015 -0.00001 -0.00004 -0.00016 0.00019 -0.00016 0.00019 0.00097 0.00065 0.00074 0.00133 0.00101 0.00111 -0.00080 -0.00067 -0.00085 -0.00109 -0.00095 -0.00114 -0.00178 -0.00163 -0.00178 -0.00150 -0.00135 -0.00150 -0.00063 -0.00063 -0.00069 -0.00036 -0.00037 -0.00043 -0.00047 -0.00047 -0.00054 0.00120 0.00169 0.00153 0.00100 0.00148 0.00132 0.00114 0.00163 0.00147 -0.00038 -0.00039 -0.00013 -0.00030 -0.00031 -0.00006 -0.00033 -0.00034 -0.00009 0.00109 0.00113 0.00097 0.00115 0.00119 0.00104 0.00125 0.00129 0.00113 0.00032 0.00004 0.00003 0.00023 -0.00005 -0.00006 0.00015 -0.00013 -0.00013 -0.00124 -0.00136 -0.00126 -0.00210 -0.00222 -0.00212 -0.00175 -0.00187 -0.00176 0.00001 -0.00003 -0.00018 0.00006 0.00002 -0.00013 0.00001 -0.00003 -0.00018 0.00064 0.00043 0.00039 0.00060 0.00038 0.00034 0.00028 0.00007 0.00002 -0.00145 -0.00125 -0.00115 -0.00126 -0.00106 -0.00097 -0.00094 -0.00074 -0.00065 -0.00116 -0.00095 -0.00085 -0.00116 -0.00095 -0.00085 -0.00145 -0.00123 -0.00113 -0.00050 -0.00018 0.00000 0.00016 0.00002 0.00007 -0.00020 -0.00020 -0.00015 0.00000 -0.00002 -0.00006 -0.00022 -0.00002 -0.00017 -0.00007 -0.00005 -0.00005 -0.00009 0.00001 0.00023 -0.00012 -0.00006 -0.00020 0.00001 0.00001 -0.00011 -0.00019 0.00004 0.00000 -0.00015 -0.00005 -0.00013 -0.00008 0.00004 -0.00012 0.00008 0.00003 0.00011 -0.00013 0.00023 -0.00012 -0.00009 -0.00013 0.00002 0.00020 0.00008 -0.00005 -0.00011 -0.00017 0.00004 -0.00017 0.00004 0.00010 0.00014 -0.00005 -0.00069 0.00040 -0.00012 0.00014 0.00031 0.00000 -0.00013 0.00006 0.00002 -0.00015 0.00018 0.00014 -0.00020 0.00016 0.00012 -0.00028 0.00005 0.00000 0.00007 0.00030 -0.00017 -0.00023 0.00002 0.00048 -0.00016 -0.00050 -0.00005 0.00013 0.00013 0.00002 -0.00034 0.00002 -0.00004 0.00023 0.00011 0.00004 0.00002 0.00009 -0.00028 0.00019 -0.00008 -0.00010 -0.00001 -0.00017 0.00026 -0.00018 0.00021 0.00109 0.00073 0.00086 0.00106 0.00070 0.00082 -0.00079 -0.00062 -0.00089 -0.00085 -0.00068 -0.00095 -0.00148 -0.00136 -0.00165 -0.00149 -0.00138 -0.00166 -0.00067 -0.00064 -0.00073 -0.00040 -0.00037 -0.00047 -0.00043 -0.00040 -0.00050 0.00135 0.00189 0.00169 0.00115 0.00168 0.00149 0.00120 0.00174 0.00154 -0.00047 -0.00050 -0.00021 -0.00044 -0.00047 -0.00018 -0.00043 -0.00046 -0.00017 0.00130 0.00133 0.00115 0.00131 0.00135 0.00117 0.00143 0.00147 0.00129 0.00058 0.00047 0.00043 0.00048 0.00036 0.00033 0.00039 0.00027 0.00024 -0.00147 -0.00161 -0.00147 -0.00240 -0.00254 -0.00239 -0.00199 -0.00213 -0.00198 -0.00019 -0.00023 -0.00041 -0.00026 -0.00030 -0.00048 -0.00029 -0.00032 -0.00051 0.00029 0.00004 -0.00003 0.00025 0.00001 -0.00007 0.00006 -0.00018 -0.00026 -0.00263 -0.00233 -0.00230 -0.00218 -0.00187 -0.00185 -0.00199 -0.00168 -0.00166 -0.00179 -0.00153 -0.00138 -0.00216 -0.00190 -0.00175 -0.00224 -0.00198 -0.00183 2.84715 2.80267 2.84922 2.93810 2.95420 2.08620 2.93174 2.95187 2.95682 2.08823 2.09155 2.08633 2.96381 2.08244 2.09303 2.09123 2.08780 2.93096 2.09100 2.09293 2.11806 2.08510 2.93399 2.93426 2.95408 2.08830 2.08826 2.08700 2.08604 2.08755 2.08965 2.09020 2.09029 2.08941 1.97427 2.02303 2.03246 1.94625 1.93257 1.91558 1.77877 1.94771 1.93991 1.77234 1.89022 1.97519 1.95486 1.94130 1.92535 1.73964 1.91658 1.98639 1.93757 1.99350 1.88725 1.82987 1.91284 1.93090 1.96774 1.93433 1.88820 1.83286 1.92042 1.94610 1.93027 1.96278 1.87219 1.96569 1.90854 1.92764 1.90848 1.88130 1.86956 1.94114 1.97088 1.90541 1.89585 1.89288 1.85430 1.91165 1.89907 1.96532 1.87174 1.89788 1.91589 1.92489 1.91094 1.96250 1.89045 1.89852 1.87458 1.96216 1.91784 1.92117 1.88507 1.87751 1.89848 1.93422 1.93391 1.94645 1.88105 1.88692 1.87884 0.20140 -1.76619 2.36887 -2.21120 2.10440 -0.04372 0.81197 -1.32471 2.90001 -3.06278 1.08373 -0.97473 -3.07075 -1.02975 1.09837 0.82444 2.86544 -1.28963 -1.21055 3.03722 0.91895 0.85179 -1.18363 2.98129 2.92336 0.88794 -1.23032 1.56043 -0.55593 -2.63659 -0.51167 -2.62803 1.57449 -2.58879 1.57804 -0.50262 -0.86343 1.15608 -2.98784 1.19710 -3.06657 -0.92731 -2.94568 -0.92616 1.21311 0.54672 -1.53097 2.67706 -1.46665 2.73884 0.66369 2.65293 0.57524 -1.49992 -0.25904 -2.38466 1.84537 1.68120 -0.44443 -2.49758 -2.42949 1.72807 -0.32508 -0.02107 2.05001 -2.14053 2.05878 -2.15333 -0.06068 -2.10494 -0.03386 2.05879 -0.78234 1.39710 -2.87783 1.34332 -2.76042 -0.75217 -2.91314 -0.73370 1.27455 0.85925 2.93780 -1.26308 -1.19889 0.87966 2.96197 3.01361 -1.19103 0.89128 1.05758 -1.04244 -3.13289 3.12388 1.02387 -1.06658 -1.10029 3.08288 0.99243 0.99627 3.08367 -1.10684 -1.12563 0.96177 3.05444 3.11485 -1.08094 1.01173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.007748 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.715235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 8 9 4 5 13 4 6 7 14 15 16 6 17 18 19 20 8 21 22 23 24 10 11 12 25 26 27 28 29 30 31 32 33 1.5069 1.4832 1.5077 1.5547 1.5633 1.1039 1.5515 1.5622 1.5648 1.105 1.1068 1.1041 1.5685 1.102 1.1077 1.1067 1.1048 1.551 1.1066 1.1075 1.1207 1.1034 1.5526 1.5529 1.5632 1.1051 1.1051 1.1045 1.1039 1.1047 1.1059 1.1061 1.1062 1.1057 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 8 1 1 1 4 4 5 4 4 4 6 6 7 2 2 2 3 3 15 2 2 2 6 6 17 3 3 3 5 5 19 3 3 3 8 8 21 1 1 1 7 7 23 1 1 1 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 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 8 9 9 4 5 13 5 13 13 6 7 14 7 14 14 3 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 12 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.115 115.918 116.4466 111.5104 110.7217 109.762 101.9032 111.6028 111.1536 101.5554 108.3005 113.1589 112.0011 111.2313 110.3204 99.6834 109.81 113.8213 111.0128 114.2134 108.1231 104.8469 109.6372 110.6097 112.75 110.8208 108.1683 105.0149 110.0395 111.5 110.595 112.4675 107.2579 112.6177 109.3629 110.4369 109.3406 107.8064 107.1147 111.2192 112.9191 109.1545 108.634 108.4674 106.2422 109.5018 108.8181 112.6328 107.246 108.7332 109.7652 110.2867 109.5083 112.4421 108.3175 108.7641 107.399 112.4213 109.8829 110.0696 108.0223 107.562 108.7797 110.8279 110.806 111.5328 107.7615 108.1231 107.6372 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 8 8 8 9 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 4 5 13 4 5 13 7 23 24 7 23 24 10 11 12 10 11 12 3 15 16 3 15 16 3 15 16 6 17 18 6 17 18 6 17 18 2 15 16 2 15 16 2 15 16 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 3 19 20 3 19 20 3 19 20 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 11.4767 -101.2372 135.6774 -126.753 120.5331 -2.5523 46.5675 -75.8645 166.2095 -175.4358 62.1321 -55.7939 -175.8564 -58.9222 63.0261 47.3223 164.2565 -73.7951 -69.3213 174.0564 52.6939 48.8268 -67.7955 170.842 167.5209 50.8986 -70.4639 89.3285 -31.9609 -151.1627 -29.3822 -150.6716 90.1266 -148.3954 90.3152 -28.8866 -49.444 66.2673 -171.1783 68.6139 -175.6748 -53.1204 -168.7504 -53.039 69.5154 31.2507 -87.7946 153.3181 -84.1078 156.8469 37.9596 151.9199 32.8746 -86.0127 -14.8751 -136.6578 105.7074 96.298 -25.4847 -143.1195 -139.2217 98.9956 -18.6392 -1.1229 117.5491 -122.5592 118.0968 -123.2311 -3.3394 -120.4903 -1.8182 118.0735 -44.8138 80.061 -164.8637 76.9816 -158.1436 -43.0683 -166.8945 -42.0197 73.0556 49.2148 168.3211 -72.3673 -68.7056 50.4007 169.7122 172.6632 -68.2305 51.081 60.7457 -59.594 -179.3693 179.1103 58.7705 -61.0047 -62.9279 176.7323 56.957 57.1846 176.7691 -63.3382 -64.3703 55.2142 175.1068 178.5957 -61.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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162 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 H 1S|2S|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 1.15938 0.83074 0.82968 0.80005 0.91618 0.92043 1.19344 0.03924 0.05506 0.37418 1.17432 0.81403 0.73304 0.55038 0.87953 0.86895 0.86414 0.04843 0.10330 0.05743 1.17431 0.81410 0.72648 0.54923 0.89582 0.87148 0.86053 0.15259 0.04248 0.04053 1.17425 0.81408 0.72244 0.64387 0.88263 0.90338 0.89612 0.13411 0.18913 0.15117 1.17430 0.81409 0.72798 0.60581 0.86988 0.89370 0.90506 0.10699 0.18892 0.21516 1.17428 0.81418 0.72659 0.60243 0.89349 0.87540 0.90248 0.17406 0.13730 0.17892 1.17426 0.81413 0.72328 0.62841 0.86214 0.89794 0.91513 0.08876 0.15905 0.21775 1.17424 0.81414 0.72930 0.62730 0.89419 0.82117 0.94918 0.11000 0.07307 0.18406 1.17438 0.81397 0.74159 0.41098 0.80647 0.88524 0.87054 -0.03442 -0.05325 -0.01812 1.17422 0.81420 0.72584 0.70310 0.90724 0.91070 0.90734 0.22310 0.20719 0.20990 1.17422 0.81416 0.72631 0.70488 0.92123 0.87693 0.92683 0.25229 0.14590 0.24748 1.17420 0.81423 0.72425 0.69383 0.92104 0.92285 0.88677 0.25465 0.24038 0.16174 0.52744 0.23362 0.52526 0.24252 0.51814 0.26358 0.52074 0.25208 0.51684 0.24929 0.52152 0.26771 0.52144 0.25262 0.52048 0.26550 0.52014 0.26998 0.51999 0.28148 0.52604 0.28571 0.52297 0.25575 0.51206 0.25189 0.51498 0.27373 0.51752 0.25619 0.51800 0.26767 0.51217 0.24769 0.51537 0.26339 0.51690 0.26312 0.51421 0.26426 0.51768 0.23874 0.1822 -0.2234 0.9169 0.9612 -75.6056 -74.9791 -77.1178 0.0285 -0.5506 1.0027 0.2952 0.9218 -1.2169 0.0285 -0.5506 1.0027 -9.5791 -2.4372 -5.2228 -4.9579 1.8353 0.1407 -6.5339 0.5901 0.9447 -0.6796 -1703.8394 -671.1013 -430.8240 6.9558 -13.5045 -2.5474 3.0523 -4.7400 2.0625 -400.7412 -364.6035 -180.1521 2.4604 -4.8445 3.3830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506910 0.000000 2.898039 2.373969 0.000000 2.530989 1.554694 1.551513 0.000000 2.526202 1.563287 2.483976 2.421474 0.000000 3.236815 2.482065 1.562168 2.412173 1.568498 0.000000 2.504164 2.864497 1.564759 2.525924 3.236545 2.592357 0.000000 1.483203 2.495102 2.592468 2.675302 3.428990 3.485094 1.551025 0.000000 1.507744 2.555428 4.364108 3.709993 3.658534 4.659817 3.896321 2.542658 0.000000 2.499392 3.891473 5.245777 4.907162 4.814522 5.610089 4.339404 2.913511 1.552633 0.000000 2.488991 3.009173 5.160452 4.475736 3.658983 5.005746 4.957789 3.847865 1.552850 2.500323 0.000000 2.555578 3.131507 4.928782 3.888464 4.557235 5.510243 4.631272 3.232352 1.563225 2.532456 2.548879 0.000000 2.148111 1.103937 3.375749 2.213485 2.215423 3.406457 3.919871 3.321389 2.559458 4.084101 2.687498 2.783510 0.000000 3.959531 3.389245 1.105043 2.230890 3.423493 2.216251 2.206929 3.442057 5.400872 6.240235 6.247737 5.830343 4.305765 0.000000 3.480786 2.192819 2.205394 1.106816 2.700534 2.692703 3.505429 3.780259 4.543240 5.864465 5.081815 4.583013 2.499526 2.552654 0.000000 2.790659 2.241107 2.243048 1.104066 3.436157 3.431009 2.766554 2.606353 3.728613 4.823738 4.757999 3.540837 2.678460 2.697867 1.790037 0.000000 2.581996 2.194570 3.242007 3.350583 1.101990 2.238616 3.579650 3.613370 3.518548 4.462224 3.267798 4.707465 2.754487 4.232161 3.770839 4.267883 0.000000 3.435638 2.211304 3.245938 2.926869 1.107676 2.218608 4.249467 4.437451 4.358867 5.649205 4.088366 5.080677 2.407392 4.019041 2.785482 3.959439 1.789566 0.000000 4.226527 3.219696 2.202249 2.888286 2.214967 1.106670 3.513998 4.490215 5.602494 6.653911 5.845424 6.324520 3.963798 2.413709 2.742723 3.924909 2.990480 2.351728 0.000000 3.642582 3.271800 2.219497 3.368743 2.237270 1.104841 2.707231 3.748616 5.058135 5.760435 5.376026 6.115845 4.249087 2.752161 3.775637 4.297775 2.417608 2.965604 1.780695 0.000000 2.893993 3.382549 2.195700 3.368559 3.329732 2.606229 1.106558 2.183339 4.254333 4.497908 5.126267 5.270807 4.468669 2.804114 4.272788 3.794637 3.388140 4.389597 3.580490 2.261235 0.000000 3.428072 3.819605 2.210281 3.165708 4.286625 3.466206 1.107529 2.164005 4.691825 4.969722 5.902229 5.230197 4.819838 2.359260 4.081255 3.114527 4.681390 5.250832 4.232944 3.535430 1.781127 0.000000 2.179569 2.931517 2.998193 2.731636 4.149154 4.185281 2.184599 1.120705 2.880827 3.292144 4.340916 2.996645 3.556024 3.647646 3.783394 2.202038 4.510313 5.041651 5.068132 4.614258 3.074804 2.372431 0.000000 2.119318 3.428050 3.515974 3.772588 4.209728 4.269443 2.169690 1.103450 2.767826 2.508268 4.075019 3.622729 4.198062 4.309804 4.875629 3.675787 4.144918 5.266612 5.330435 4.293106 2.393402 2.564811 1.779144 0.000000 2.668150 4.096000 5.213008 5.169131 4.689233 5.385452 4.202335 3.026820 2.195822 1.105074 2.810492 3.500409 4.473392 6.216936 6.148056 5.263283 4.143256 5.595101 6.466473 5.330152 4.084405 4.887729 3.705321 2.425551 0.000000 3.447519 4.710570 6.280899 5.817401 5.627236 6.572665 5.437535 3.994830 2.185848 1.105115 2.643723 2.829718 4.696961 7.290996 6.707748 5.706003 5.207873 6.355998 7.590613 6.739881 5.583256 6.064131 4.271444 3.590677 1.791673 0.000000 2.884726 4.308583 5.301751 5.017844 5.373597 5.941681 4.219161 2.750091 2.222581 1.104490 3.485435 2.732597 4.598406 6.185213 6.039860 4.727592 5.164889 6.272951 6.990592 6.097555 4.496516 4.617180 2.859195 2.177977 1.796195 1.780772 0.000000 2.776215 2.697213 5.023341 4.162176 3.253252 4.739947 5.160282 4.236238 2.222036 3.491585 1.103863 2.846337 2.074287 6.073070 4.547431 4.557835 3.051310 3.407788 5.419864 5.269760 5.409589 6.146169 4.669144 4.703001 3.817744 3.692333 4.384136 0.000000 2.728907 3.340087 5.243258 4.858757 3.560567 4.853441 4.956497 4.032059 2.190546 2.717967 1.104685 3.511794 3.282011 6.347899 5.496349 5.299714 2.861598 4.059941 5.729007 5.013447 4.882134 5.957362 4.756646 4.111629 2.572869 2.926598 3.782806 1.787005 0.000000 3.454041 4.029827 6.207869 5.435960 4.745148 6.108727 5.935117 4.696331 2.193831 2.740313 1.105874 2.762810 3.563975 7.284059 6.016192 5.594506 4.338101 5.095414 6.935334 6.474730 6.121687 6.820638 5.062022 4.800522 3.200608 2.416016 3.713758 1.782738 1.797179 0.000000 2.807328 3.473065 4.789340 3.827955 4.982678 5.660071 4.346633 2.944509 2.212866 2.818438 3.519042 1.106116 3.360250 5.565785 4.608936 3.210697 5.243594 5.607801 6.481923 6.257279 5.113208 4.728769 2.366012 3.314598 3.790742 3.274582 2.569850 3.854130 4.369910 3.792086 0.000000 3.508931 4.150395 6.023365 4.983698 5.496299 6.544812 5.654136 4.191115 2.212651 2.742712 2.816796 1.106202 3.684217 6.933862 5.631718 4.617243 5.529299 5.961311 7.365798 7.109786 6.230203 6.228797 3.950540 4.393113 3.796058 2.592328 2.973258 3.228568 3.811352 2.574777 1.787092 0.000000 2.865096 2.868663 4.825748 3.539301 4.303484 5.333978 4.883839 3.701954 2.221505 3.510434 2.797258 1.105710 2.211538 5.678610 3.997371 3.248727 4.633838 4.614333 5.996928 6.095213 5.599245 5.528757 3.436728 4.334251 4.375270 3.810149 3.791274 2.646150 3.828342 3.091250 1.790800 1.785349 0.000000 1.6153604 0.6946452 0.6225391 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6374 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.451626661038 -485.541853829253 -0.090227168215 -485.788059598497 -0.246205769245 -485.791437835857 -0.003378237359 -485.795128212288 -0.003690376431 -485.795223274002 -0.000095061714 -485.795233798768 -0.000010524766 -485.794828956738 0.000404842030 -485.794829588346 -0.000000631608 -485.794829580194 0.000000008152 -485.794829664579 -0.000000084386 -485.794829664924 -0.000000000344 -485.794829665060 -0.000000000136 -485.794829665067 -0.000000000007 -485.794829665060 0.000000000007 -485.794829665 15 4.840074701278e+02 -2.760792047955e+03 9.744773408857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17004438e-02 -8.79037598e-02 3.60752080e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004348979 -0.005500785 -0.000860766 -0.022827175 0.008372296 -0.005040173 -0.008541880 -0.004735799 -0.005989743 -0.002024156 -0.006355371 0.005482973 -0.001105356 0.016995259 -0.002868048 -0.011890164 0.002870615 -0.002208499 -0.003828100 -0.003925381 0.000377770 -0.018992478 -0.008867365 -0.008539552 0.007496405 0.000022612 0.000883243 0.013112301 0.000152377 -0.003562554 0.017339349 0.007034232 -0.004744114 0.025808796 0.001474517 0.014080730 0.013289104 -0.000258913 -0.001098943 -0.005704938 -0.003359297 0.002708648 -0.001786710 0.005178070 0.002767752 0.003563841 -0.004205841 0.004541947 0.006388298 -0.001385230 -0.001117732 -0.001601434 0.007551473 0.002704552 -0.007188068 0.001721236 0.000534478 -0.001848768 -0.004538518 -0.004512230 -0.003143942 0.001978582 -0.005654924 0.000457118 -0.007062450 0.002056339 0.006906049 -0.003076567 0.011138334 0.006537249 0.000292257 -0.003316362 -0.003940257 0.002010004 -0.004241460 0.005948009 0.002029698 0.001706162 -0.003030216 -0.004840877 0.001354211 -0.004376669 0.001805254 0.004487723 -0.005025148 0.000003423 -0.003681608 0.006765865 -0.001237702 -0.000305831 -0.002703928 -0.005540624 -0.001038354 0.006830282 0.001893322 0.002647676 -0.006534303 0.003505494 0.001308353 0.025808796 0.006822136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -485.814709680729 -485.814738010007 -0.000028329279 -485.815011242017 -0.000273232010 -485.815011573537 -0.000000331520 -485.815011815580 -0.000000242043 -485.815011895238 -0.000000079658 -485.815011904887 -0.000000009650 -485.815011904960 -0.000000000073 -485.815011904979 -0.000000000019 -485.815011904971 0.000000000008 -485.815011905 10 4.831038681670e+02 -2.724404670386e+03 9.568618902954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967129 -9.930475 -9.911392 -9.904237 -9.890660 -9.881449 -9.881280 -9.877712 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.15936 0.83092 0.81957 0.78731 0.89405 0.91755 1.20401 0.06782 0.06498 0.39567 1.17441 0.81408 0.73341 0.56077 0.86468 0.85179 0.85487 0.05303 0.10090 0.07437 1.17438 0.81413 0.72598 0.56315 0.88738 0.86142 0.84716 0.16736 0.05518 0.03478 1.17431 0.81411 0.72233 0.65837 0.87203 0.89748 0.88642 0.13577 0.19376 0.14561 1.17435 0.81414 0.72666 0.62647 0.86110 0.88523 0.89697 0.09855 0.17347 0.19270 1.17435 0.81421 0.72547 0.62594 0.88144 0.85798 0.90144 0.17192 0.12742 0.19447 1.17432 0.81416 0.72364 0.63893 0.85016 0.89726 0.90355 0.07004 0.16260 0.19970 1.17432 0.81420 0.72912 0.64497 0.88577 0.81131 0.93128 0.10114 0.08873 0.20215 1.17449 0.81403 0.73896 0.44662 0.77698 0.87476 0.86148 -0.00274 -0.02405 0.01468 1.17426 0.81423 0.72450 0.71326 0.90259 0.90051 0.90114 0.22824 0.19170 0.20831 1.17427 0.81422 0.72606 0.70108 0.91207 0.87086 0.91860 0.20901 0.15033 0.23539 1.17427 0.81428 0.72468 0.69109 0.90947 0.91495 0.87604 0.21359 0.24006 0.15396 0.52302 0.26845 0.52025 0.25196 0.51426 0.27227 0.51586 0.26354 0.51349 0.26000 0.51541 0.27979 0.51661 0.26383 0.51596 0.27736 0.51448 0.28205 0.51501 0.29301 0.51503 0.31637 0.51993 0.25312 0.50957 0.26118 0.51135 0.27735 0.51344 0.26637 0.51421 0.27203 0.50977 0.26708 0.51083 0.28798 0.51169 0.27255 0.51007 0.27923 0.51248 0.27731 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.141224 -0.082311 -0.130918 -0.500171 -0.449632 -0.474638 -0.434353 -0.382991 0.324802 -0.758748 -0.711884 -0.712397 0.208538 0.227795 0.213466 0.220597 0.226516 0.204794 0.219561 0.206682 0.203471 0.191978 0.168600 0.226955 0.229253 0.211294 0.220185 0.213757 0.223151 0.201195 0.215765 0.210703 0.210211 0.00000 4.01616198e-02 -9.82023456e-02 2.45820516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1021 -0.2496 0.6248 0.6805 -75.0320 -75.6512 -77.2885 0.0588 -0.6363 1.0127 0.9586 0.3393 -1.2979 0.0588 -0.6363 1.0127 -6.5215 -1.4023 -10.2423 -5.7179 1.7858 -0.8600 -6.0841 1.0478 0.6472 -0.8775 -1824.1823 -684.6120 -444.4623 6.3656 -18.8657 -4.0922 -1.9522 -13.6129 -5.1919 -427.9683 -393.7558 -186.9794 0.6794 -6.4950 0.7105 0 -485.8150119 2.597E-9 4.644E-5 0.7126642,0.2522911,-0.9649553,0.043723,-0.4730787,0.7529302 C01 [X(C11H21N1)] 0.0401616 -0.0982023 0.2458205 @ -0.000127080 0.000121222 0.000110999 0.000076215 -0.000108028 -0.000129258 0.000052925 0.000044728 -0.000027871 -0.000072592 -0.000038921 0.000055689 -0.000097336 0.000077431 0.000029738 0.000035229 0.000025608 0.000052690 0.000012657 0.000037370 0.000015745 0.000044735 0.000017294 -0.000114201 0.000099965 -0.000037848 -0.000038632 0.000053930 -0.000062490 -0.000005949 0.000048930 -0.000024562 0.000015053 0.000039213 -0.000012703 0.000061575 0.000017301 0.000009130 0.000004918 0.000005155 -0.000012779 -0.000023170 0.000007808 -0.000017633 -0.000012906 0.000012219 0.000013348 -0.000035936 0.000024591 -0.000061554 0.000020914 0.000005438 -0.000068992 -0.000019854 0.000036426 -0.000025607 0.000009667 0.000021442 0.000011520 0.000015029 -0.000004643 0.000013434 0.000035780 0.000026078 -0.000004275 -0.000011854 0.000007182 -0.000029186 0.000048760 -0.000067419 0.000011522 0.000014123 -0.000002600 0.000017625 0.000000112 -0.000048208 0.000014424 0.000023516 0.000011058 0.000082207 -0.000025497 -0.000021947 0.000016033 -0.000006177 -0.000007438 0.000005866 0.000017257 -0.000070210 -0.000015430 -0.000009567 -0.000030099 0.000035114 -0.000005671 -0.000063486 -0.000002278 -0.000034553 -0.000025438 -0.000031589 -0.000030470 146.12439999999998 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000144454 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15373.inp" -scrdir="/scratch/" chk=000144454-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 000144454 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000082 0.023594 0.007612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.173971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.6238909176 162 372 162 47 47 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 33 33 33 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506910 0.000000 2.898040 2.373969 0.000000 2.530990 1.554694 1.551513 0.000000 2.526201 1.563287 2.483976 2.421475 0.000000 3.236815 2.482065 1.562169 2.412174 1.568497 0.000000 2.504164 2.864497 1.564760 2.525924 3.236545 2.592357 0.000000 1.483204 2.495102 2.592468 2.675302 3.428990 3.485093 1.551025 0.000000 1.507743 2.555427 4.364108 3.709993 3.658533 4.659817 3.896321 2.542659 0.000000 2.499392 3.891472 5.245777 4.907162 4.814522 5.610089 4.339404 2.913511 1.552633 0.000000 2.488991 3.009173 5.160453 4.475737 3.658983 5.005746 4.957789 3.847865 1.552850 2.500323 0.000000 2.555578 3.131507 4.928783 3.888464 4.557235 5.510243 4.631272 3.232353 1.563224 2.532456 2.548879 0.000000 2.148111 1.103937 3.375749 2.213485 2.215423 3.406456 3.919871 3.321389 2.559457 4.084101 2.687499 2.783510 0.000000 3.959532 3.389246 1.105043 2.230891 3.423493 2.216251 2.206929 3.442056 5.400873 6.240235 6.247738 5.830344 4.305765 0.000000 3.480785 2.192819 2.205393 1.106815 2.700534 2.692703 3.505429 3.780258 4.543239 5.864464 5.081815 4.583013 2.499526 2.552655 0.000000 2.790660 2.241107 2.243048 1.104067 3.436157 3.431010 2.766553 2.606352 3.728612 4.823737 4.757999 3.540838 2.678460 2.697867 1.790037 0.000000 2.581996 2.194569 3.242006 3.350582 1.101990 2.238616 3.579650 3.613369 3.518548 4.462224 3.267798 4.707465 2.754486 4.232161 3.770838 4.267883 0.000000 3.435638 2.211304 3.245937 2.926869 1.107676 2.218608 4.249467 4.437451 4.358866 5.649206 4.088367 5.080677 2.407392 4.019042 2.785482 3.959439 1.789566 0.000000 4.226528 3.219696 2.202249 2.888286 2.214967 1.106671 3.513999 4.490216 5.602494 6.653911 5.845425 6.324521 3.963799 2.413709 2.742723 3.924910 2.990480 2.351728 0.000000 3.642582 3.271800 2.219497 3.368743 2.237270 1.104841 2.707232 3.748615 5.058135 5.760435 5.376026 6.115845 4.249087 2.752161 3.775637 4.297776 2.417608 2.965604 1.780695 0.000000 2.893993 3.382549 2.195701 3.368559 3.329733 2.606229 1.106559 2.183339 4.254333 4.497908 5.126268 5.270808 4.468669 2.804114 4.272787 3.794638 3.388140 4.389597 3.580491 2.261235 0.000000 3.428072 3.819605 2.210282 3.165708 4.286625 3.466207 1.107529 2.164004 4.691825 4.969721 5.902230 5.230197 4.819838 2.359261 4.081255 3.114528 4.681390 5.250833 4.232945 3.535430 1.781127 0.000000 2.179569 2.931516 2.998193 2.731635 4.149153 4.185281 2.184598 1.120704 2.880826 3.292144 4.340916 2.996645 3.556023 3.647646 3.783393 2.202038 4.510312 5.041650 5.068132 4.614258 3.074804 2.372431 0.000000 2.119319 3.428049 3.515975 3.772588 4.209727 4.269443 2.169689 1.103450 2.767827 2.508268 4.075019 3.622730 4.198062 4.309804 4.875628 3.675787 4.144918 5.266612 5.330436 4.293105 2.393401 2.564810 1.779144 0.000000 2.668150 4.095999 5.213009 5.169131 4.689232 5.385451 4.202335 3.026820 2.195822 1.105073 2.810492 3.500408 4.473392 6.216936 6.148055 5.263283 4.143256 5.595101 6.466473 5.330152 4.084405 4.887728 3.705320 2.425550 0.000000 3.447519 4.710570 6.280899 5.817401 5.627235 6.572664 5.437534 3.994830 2.185848 1.105115 2.643723 2.829717 4.696960 7.290996 6.707747 5.706003 5.207873 6.355998 7.590613 6.739881 5.583256 6.064130 4.271443 3.590677 1.791672 0.000000 2.884726 4.308583 5.301752 5.017845 5.373597 5.941682 4.219161 2.750092 2.222582 1.104490 3.485435 2.732597 4.598407 6.185214 6.039860 4.727592 5.164889 6.272952 6.990593 6.097555 4.496516 4.617180 2.859196 2.177977 1.796194 1.780772 0.000000 2.776215 2.697214 5.023341 4.162177 3.253252 4.739947 5.160282 4.236238 2.222036 3.491585 1.103862 2.846336 2.074288 6.073070 4.547431 4.557835 3.051310 3.407789 5.419865 5.269760 5.409590 6.146169 4.669144 4.703001 3.817743 3.692332 4.384136 0.000000 2.728907 3.340087 5.243258 4.858757 3.560567 4.853440 4.956496 4.032059 2.190546 2.717966 1.104685 3.511794 3.282011 6.347899 5.496348 5.299714 2.861598 4.059941 5.729007 5.013447 4.882134 5.957362 4.756645 4.111629 2.572869 2.926598 3.782806 1.787005 0.000000 3.454041 4.029826 6.207869 5.435960 4.745147 6.108726 5.935117 4.696332 2.193831 2.740313 1.105874 2.762810 3.563975 7.284059 6.016191 5.594505 4.338101 5.095415 6.935334 6.474730 6.121687 6.820637 5.062021 4.800523 3.200608 2.416016 3.713759 1.782737 1.797179 0.000000 2.807329 3.473066 4.789340 3.827956 4.982678 5.660071 4.346633 2.944510 2.212866 2.818439 3.519042 1.106117 3.360250 5.565786 4.608936 3.210697 5.243594 5.607802 6.481924 6.257279 5.113208 4.728769 2.366012 3.314599 3.790741 3.274582 2.569851 3.854130 4.369911 3.792086 0.000000 3.508932 4.150395 6.023366 4.983698 5.496299 6.544812 5.654136 4.191116 2.212652 2.742713 2.816797 1.106201 3.684217 6.933863 5.631718 4.617243 5.529299 5.961311 7.365799 7.109786 6.230203 6.228797 3.950540 4.393114 3.796058 2.592329 2.973259 3.228569 3.811353 2.574778 1.787092 0.000000 2.865096 2.868663 4.825747 3.539301 4.303484 5.333978 4.883838 3.701954 2.221505 3.510435 2.797259 1.105710 2.211538 5.678610 3.997371 3.248727 4.633838 4.614333 5.996929 6.095213 5.599245 5.528757 3.436727 4.334251 4.375269 3.810149 3.791275 2.646151 3.828342 3.091250 1.790800 1.785349 0.000000 C11H21N 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,6,5,7,8,4,3,2,9,1/E:(1,2,3)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3s5;s3;s1s7;s1;s9;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6153603 0.6946452 0.6225391 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= 6555 NPrTT= 32193 LenC2= 6374 LenP2D= 22084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.495189816354 -485.582119387125 -0.086929570771 -485.809595245969 -0.227475858844 -485.811068444829 -0.001473198860 -485.814879957580 -0.003811512752 -485.814964516708 -0.000084559128 -485.814975645220 -0.000011128512 -485.814968714928 0.000006930292 -485.814968986940 -0.000000272012 -485.814969014746 -0.000000027806 -485.814969062968 -0.000000048222 -485.814969063214 -0.000000000246 -485.814969063279 -0.000000000065 -485.814969063283 -0.000000000004 -485.814969063 14 4.831040589178e+02 -2.724404847228e+03 9.568619283294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 939524096 MDV= 852258323 LenX= 852258323 LenY= 852231638 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341000. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.41D-15 1.00D-09 XBig12= 1.09D+02 2.14D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.41D-15 1.00D-09 XBig12= 6.19D+00 3.03D-01. 99 vectors produced by pass 2 Test12= 5.41D-15 1.00D-09 XBig12= 7.18D-03 5.93D-03. 99 vectors produced by pass 3 Test12= 5.41D-15 1.00D-09 XBig12= 1.65D-06 8.91D-05. 40 vectors produced by pass 4 Test12= 5.41D-15 1.00D-09 XBig12= 6.73D-11 5.98D-07. 3 vectors produced by pass 5 Test12= 5.41D-15 1.00D-09 XBig12= 3.69D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 439 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.029 -0.161 116.646 -0.681 0.294 106.537 196.765 -0.141 190.687 -0.252 -0.296 180.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.400S 2017-07-19T02:12:26.000+02:00 -13.96713 -9.93048 -9.91139 -9.90423 -9.89065 -9.88144 -9.88129 -9.87771 -9.87480 -9.87376 -9.87224 -9.87216 -0.82558 -0.74629 -0.69462 -0.67512 -0.62343 -0.60865 -0.60837 -0.58584 -0.54991 -0.49849 -0.47852 -0.45117 -0.43837 -0.42096 -0.39313 -0.38826 -0.38425 -0.37740 -0.36913 -0.34458 -0.33878 -0.32977 -0.31981 -0.31302 -0.30833 -0.30700 -0.29201 -0.28901 -0.28049 -0.27692 -0.26628 -0.26179 -0.25943 -0.25539 -0.13969 0.07174 0.09073 0.09605 0.10198 0.10658 0.11204 0.11707 0.12243 0.12733 0.12860 0.13339 0.14075 0.15210 0.15378 0.15843 0.16308 0.17317 0.17795 0.18238 0.18588 0.18771 0.19302 0.20417 0.21072 0.21622 0.22352 0.22913 0.23626 0.23942 0.25604 0.26706 0.27365 0.27892 0.28690 0.29289 0.29860 0.30771 0.31334 0.32350 0.33646 0.35190 0.35748 0.36955 0.37581 0.38298 0.39045 0.39745 0.40674 0.41514 0.42923 0.42989 0.43524 0.44610 0.46225 0.46735 0.48808 0.49610 0.50782 0.52816 0.53519 0.55347 0.58468 0.60580 0.61804 0.63666 0.65383 0.71078 0.79897 0.83512 0.86635 0.89151 0.92358 0.94071 0.95323 0.96909 0.99270 1.00872 1.01779 1.03806 1.05380 1.06332 1.08156 1.08945 1.10955 1.12883 1.14251 1.14946 1.15647 1.17304 1.18186 1.19327 1.20718 1.21488 1.23246 1.25653 1.29787 1.30754 1.33305 1.33939 1.40296 1.48063 1.54313 1.64492 22.46577 22.53936 22.58860 22.61621 22.64749 22.65611 22.66322 22.66986 22.67646 22.70782 22.71729 31.58715 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.141354 -0.081999 -0.130890 -0.500395 -0.449719 -0.474595 -0.434262 -0.382645 0.324775 -0.758720 -0.712082 -0.712356 0.208483 0.227779 0.213501 0.220641 0.226513 0.204801 0.219545 0.206670 0.203428 0.191946 0.168512 0.226901 0.229246 0.211284 0.220173 0.213805 0.223194 0.201223 0.215741 0.210675 0.210182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.141354 0.126484 0.096889 -0.066253 -0.018405 -0.048381 -0.038888 0.012768 0.324775 -0.098017 -0.073860 -0.075757 0.00000 -4.35305019e-02 8.42733733e-02 2.50343526e-01 1.36029106e+02 -1.61304559e-01 1.16645721e+02 -6.81244743e-01 2.94476343e-01 1.06536662e+02 -22.8344 -20.8855 -0.0007 -0.0004 -0.0003 6.8868 36.1883 77.4223 134.3881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4251 77.3218 134.2991 185.6935 214.1538 236.0977 245.5040 282.9994 302.0008 320.4441 341.4616 363.2603 393.6973 422.6006 453.7181 466.1358 482.4242 525.6271 634.4731 698.0339 754.3776 767.8946 780.4733 800.1208 874.9304 883.7733 889.9286 908.9476 917.0072 928.1548 938.4275 968.0943 972.3266 989.2781 1010.4996 1014.5121 1034.5154 1059.2837 1080.2506 1093.0172 1110.6174 1144.5334 1160.8915 1174.5051 1187.6355 1198.7915 1220.7889 1227.8087 1236.2488 1248.0299 1271.1616 1279.2932 1294.8899 1302.1938 1315.3921 1328.3301 1338.7661 1362.9746 1370.7742 1373.6736 1396.5808 1453.1996 1455.2129 1458.2523 1462.7717 1464.4683 1470.1347 1479.1036 1481.0303 1484.2838 1496.9310 1502.2732 2829.1166 2970.7011 2978.1253 2981.1445 2982.5086 2983.5321 2996.3589 2997.7458 3023.9836 3035.4834 3043.1044 3044.9292 3053.1131 3062.8054 3065.3529 3068.5854 3074.4343 3079.4156 3084.1146 3085.3116 3088.7694 2.7400 2.6720 2.0775 1.2492 1.9591 1.3308 1.5213 1.4225 1.7874 2.4022 2.1120 2.1194 2.3592 1.9935 2.8221 2.6825 2.8419 2.7392 3.2756 2.8867 2.0836 2.3814 2.3225 2.0675 2.5598 2.2786 1.7717 2.1764 1.6215 2.1889 1.2635 1.7007 2.2566 1.7518 1.5171 1.4543 2.1253 1.6368 1.9660 1.8002 1.6587 1.7867 1.2395 1.3331 1.8420 1.9294 2.0298 1.8278 1.3443 1.6990 2.0330 1.3701 1.6161 1.5431 1.3702 1.3419 1.3802 1.3365 1.2272 1.2364 1.2034 1.0823 1.0564 1.0854 1.0510 1.0901 1.0485 1.0608 1.0734 1.0689 1.0557 1.0767 1.0725 1.0348 1.0351 1.0628 1.0607 1.0366 1.0637 1.0643 1.0866 1.0894 1.0929 1.0923 1.1004 1.1001 1.1017 1.0997 1.0990 1.0990 1.0995 1.0993 1.0990 0.0020 0.0094 0.0221 0.0254 0.0529 0.0437 0.0540 0.0671 0.0961 0.1453 0.1451 0.1648 0.2155 0.2098 0.3423 0.3434 0.3897 0.4459 0.7769 0.8287 0.6986 0.8274 0.8335 0.7798 1.1545 1.0486 0.8267 1.0594 0.8034 1.1110 0.6556 0.9391 1.2570 1.0101 0.9127 0.8819 1.3401 1.0821 1.3517 1.2671 1.2055 1.3790 0.9842 1.0835 1.5308 1.6337 1.7823 1.6234 1.2104 1.5592 1.9355 1.3211 1.5966 1.5417 1.3968 1.3950 1.4574 1.4628 1.3586 1.3746 1.3830 1.3466 1.3180 1.3599 1.3250 1.3775 1.3352 1.3673 1.3872 1.3875 1.3938 1.4317 5.0575 5.3807 5.4092 5.5651 5.5592 5.4364 5.6268 5.6354 5.8543 5.9142 5.9630 5.9667 6.0434 6.0804 6.0990 6.1009 6.1202 6.1403 6.1616 6.1655 6.1778 0.1169 0.1441 0.8139 0.0057 0.0283 0.8170 0.7284 0.2824 0.2182 1.1909 0.2847 1.6408 0.8164 0.4083 0.1185 0.0274 7.1601 0.1450 0.7402 1.0316 0.7753 0.1146 6.9348 2.0100 2.0732 6.5006 1.9270 6.0821 2.5075 1.9759 0.3602 4.1189 19.5206 0.8181 2.5759 1.6126 0.5021 6.2128 2.3158 5.0360 10.5351 7.4295 11.4301 7.3238 43.7224 41.1731 21.4024 15.4387 8.6627 22.1694 18.4352 0.7908 3.2513 5.8716 2.8595 8.8674 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