Gaussian 09 GINC-KIMIK2079 CBGUSER 000277267 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7806.inp" -scrdir="/scratch/" chk=000277267.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 000277267 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 5 30 3 4 10 5 8 17 7 9 18 6 19 7 11 20 21 22 9 23 24 25 26 27 28 29 12 13 14 31 15 32 16 33 16 34 35 1.431 0.9792 1.4994 1.5046 1.483 1.5577 1.5526 1.1105 1.5451 1.5544 1.1107 1.5544 1.1132 1.546 1.5137 1.1213 1.1067 1.1055 1.5473 1.1031 1.1 1.0988 1.1027 1.1028 1.1032 1.1 1.4033 1.4039 1.3978 1.0879 1.397 1.0879 1.3979 1.0887 1.3986 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 2 5 5 8 2 2 2 7 7 9 1 1 1 3 3 6 5 5 5 7 7 11 4 4 4 6 6 21 3 3 3 9 9 23 4 4 4 8 8 25 2 2 2 27 27 28 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 4 10 10 5 8 17 8 17 17 7 9 18 9 18 18 3 6 19 6 19 19 7 11 20 11 20 20 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 111.1139 101.9991 115.6054 115.7964 111.3452 101.2709 110.5576 111.2713 109.8507 112.32 111.9249 101.1462 109.5066 111.3226 110.4422 112.1951 109.3642 110.0645 101.6694 112.4587 110.8382 111.9043 113.0017 110.9561 106.4833 110.1882 107.2426 108.7512 112.4905 109.2793 110.1097 110.4947 109.0677 105.142 104.6744 110.208 111.9686 110.845 112.3758 106.8325 104.6802 112.0255 110.3023 112.2231 110.752 106.9194 108.7616 108.2842 115.8588 107.1603 108.2998 108.152 119.5856 121.1456 119.2681 120.277 120.1691 119.5527 120.2817 120.1191 119.5987 120.2447 119.7991 119.956 120.2487 119.8421 119.909 119.6798 120.1736 120.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 30 30 30 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 8 8 8 17 17 17 2 2 2 5 5 5 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 3 3 3 19 19 19 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 3 3 3 23 23 23 24 24 24 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 19 5 8 17 5 8 17 7 9 18 7 9 18 27 28 29 27 28 29 1 6 19 1 6 19 1 6 19 9 23 24 9 23 24 9 23 24 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 7 11 20 7 11 20 7 11 20 4 21 22 4 21 22 4 21 22 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 61.2749 -62.7431 178.5076 69.2071 -49.1551 -168.3857 -57.3201 -175.6822 65.0872 -69.6251 48.9826 167.5548 56.7776 175.3853 -66.0425 -59.5558 -175.6856 62.6624 -178.7446 65.1257 -56.5263 -178.9043 -56.3041 69.8008 -66.7364 55.8638 -178.0313 58.2818 -179.118 -53.0131 29.6509 -89.5818 151.6538 -88.7647 152.0026 33.2382 147.6119 28.3792 -90.3853 56.4103 -66.7016 178.2889 -55.9736 -179.0854 65.9051 178.6977 55.5859 -59.4236 -29.2268 -151.0798 89.9472 89.8147 -32.0382 -151.0113 -145.8395 92.3075 -26.6655 160.6238 -75.0399 43.1442 38.419 162.7553 -79.0606 -87.1078 37.2285 155.4126 -38.4019 84.0269 -160.87 -163.1568 -40.728 74.3751 78.631 -158.9402 -43.8371 118.5719 -61.7427 -115.5086 64.1767 1.7718 -178.5428 -0.1822 121.5411 -119.0527 118.6205 -119.6562 -0.25 -121.9181 -0.1949 119.2113 179.644 -0.7644 -0.0473 179.5443 -179.6587 0.5929 0.0276 -179.7208 -0.0189 179.818 -179.613 0.2239 0.0583 -179.8116 179.8081 -0.0619 0.1048 179.9088 -179.7319 0.0721 -0.1244 -179.9285 179.7455 -0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8518 LenP2D= 28696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.09D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00390 0.00468 0.00594 0.00609 0.01009 0.01228 0.01506 0.02026 0.02054 0.02080 0.02091 0.02108 0.02113 0.02117 0.02118 0.02121 0.02387 0.03045 0.03491 0.03766 0.04143 0.04424 0.04734 0.04795 0.04872 0.05155 0.05231 0.05367 0.05607 0.05618 0.06002 0.06634 0.06778 0.06919 0.06960 0.07215 0.07467 0.08246 0.08332 0.08528 0.08923 0.09783 0.12118 0.13049 0.14981 0.15606 0.15992 0.16000 0.16000 0.16000 0.16000 0.16005 0.16063 0.16203 0.16597 0.17878 0.18313 0.21991 0.22012 0.22777 0.23608 0.24883 0.25200 0.25553 0.25794 0.26949 0.27385 0.28435 0.29372 0.30214 0.31203 0.31770 0.32394 0.32516 0.32576 0.32846 0.33087 0.33260 0.33343 0.33378 0.33423 0.33520 0.33682 0.33789 0.34180 0.34882 0.34963 0.35024 0.35077 0.35151 0.39924 0.41690 0.41698 0.45250 0.45696 0.45972 0.47402 0.52590 RFO step: Lambda=-1.04772327D-07. 1 2 3 0.00101063 0.00000179 0.00000000 0.00000179 0.00000011 0.00000011 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 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 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 D109 D110 D111 D112 D113 D114 2.78474 1.87413 2.81839 2.82327 2.77651 2.95125 2.94252 2.08835 2.94056 2.94204 2.08977 2.94928 2.08699 2.95778 2.88662 2.09980 2.09238 2.09263 2.96679 2.08284 2.09306 2.08822 2.08366 2.08850 2.08930 2.11131 2.67719 2.68358 2.67173 2.07400 2.66706 2.07441 2.67011 2.07125 2.67370 2.07144 2.07081 1.89357 1.79168 2.07026 2.06837 1.94308 1.76208 1.93672 1.96323 1.89199 1.96539 1.94508 1.76157 1.91822 1.95531 1.91761 1.96162 1.94682 1.95054 1.79222 1.94550 1.90125 1.92112 1.93307 1.96480 1.85966 1.95386 1.87238 1.87410 1.95471 1.90702 1.92741 1.91427 1.90297 1.85479 1.81876 1.91409 1.96566 1.93572 1.96152 1.86894 1.81652 1.95064 1.91924 1.96719 1.92800 1.88230 1.90262 1.90266 2.02318 1.88005 1.87572 1.87476 2.10881 2.11146 2.06288 2.11429 2.08114 2.08775 2.11134 2.09265 2.07917 2.09553 2.09293 2.09472 2.09829 2.09206 2.09283 2.08403 2.10009 2.09906 1.14561 -1.04545 -3.10398 1.21218 -0.87509 -2.96203 -1.10607 3.08986 1.00291 -1.20092 0.87774 2.95214 1.11844 -3.08608 -1.01169 -0.98852 -3.03643 1.12973 3.10468 1.05677 -1.06025 3.04966 -1.03968 1.08360 -1.27020 0.92364 3.04692 0.91466 3.10850 -1.05141 0.51572 -1.55737 2.64646 -1.55703 2.65306 0.57371 2.58198 0.50888 -1.57047 1.01938 -1.10521 -3.13935 -0.93983 -3.06442 1.18462 -3.13332 1.02527 -1.00887 -0.52037 -2.64826 1.54498 1.55090 -0.57699 -2.66693 -2.56311 1.59219 -0.49775 2.95567 -1.12511 0.92480 0.76388 2.96629 -1.26699 -1.34783 0.85458 2.90449 -0.75808 1.36235 -2.89649 -2.96657 -0.84614 1.17820 1.26490 -2.89785 -0.87351 2.04113 -1.10875 -2.05089 1.08241 -0.00021 3.13309 0.00345 2.12035 -2.05587 2.06173 -2.10455 0.00241 -2.13001 -0.01311 2.09385 3.13362 -0.01168 0.00008 3.13797 -3.13555 0.01326 -0.00204 -3.13640 0.00072 3.13859 -3.13716 0.00072 0.00319 -3.13646 3.13761 -0.00204 0.00041 3.13886 -3.13746 0.00099 -0.00234 -3.14080 3.13732 -0.00114 -0.00003 0.00005 0.00002 0.00005 0.00010 -0.00006 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00003 -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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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0.00013 -0.00005 -0.00005 0.00000 0.00011 -0.00010 0.00013 -0.00002 -0.00015 -0.00029 0.00014 0.00012 0.00002 -0.00003 0.00004 0.00004 -0.00002 0.00010 -0.00013 -0.00002 0.00003 -0.00001 -0.00004 0.00006 -0.00014 0.00002 0.00009 -0.00008 0.00006 0.00001 0.00001 -0.00010 0.00010 -0.00009 -0.00008 -0.00001 0.00012 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00199 0.00173 0.00190 0.00000 -0.00028 -0.00011 0.00018 -0.00010 0.00007 0.00003 0.00020 0.00011 -0.00011 0.00006 -0.00002 0.00041 0.00035 0.00036 0.00067 0.00061 0.00061 -0.00062 -0.00037 -0.00048 -0.00056 -0.00031 -0.00042 -0.00050 -0.00025 -0.00036 0.00029 0.00048 0.00034 0.00028 0.00047 0.00034 0.00016 0.00035 0.00021 0.00016 0.00032 0.00023 0.00005 0.00021 0.00012 0.00006 0.00022 0.00013 -0.00004 -0.00003 -0.00020 0.00008 0.00009 -0.00008 0.00007 0.00009 -0.00008 0.00052 0.00043 0.00063 0.00033 0.00024 0.00044 0.00037 0.00028 0.00048 -0.00018 -0.00027 -0.00032 -0.00016 -0.00025 -0.00030 -0.00021 -0.00030 -0.00034 0.00077 0.00107 0.00051 0.00082 0.00052 0.00083 -0.00015 -0.00012 -0.00006 -0.00027 -0.00024 -0.00018 -0.00023 -0.00021 -0.00015 0.00004 0.00017 -0.00025 -0.00012 -0.00013 -0.00001 0.00017 0.00029 0.00015 0.00007 0.00002 -0.00006 0.00002 -0.00003 -0.00010 -0.00014 0.00004 -0.00008 0.00012 -0.00001 -0.00013 0.00000 -0.00008 0.00005 -0.00024 0.00005 0.00018 0.00026 0.00035 -0.00015 -0.00004 -0.00001 -0.00007 0.00011 -0.00003 0.00001 0.00000 -0.00014 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00003 -0.00005 -0.00005 0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00017 -0.00019 -0.00037 -0.00008 -0.00009 -0.00018 0.00031 0.00010 -0.00008 0.00018 -0.00008 -0.00023 -0.00001 0.00012 -0.00001 0.00004 0.00007 0.00012 -0.00012 -0.00003 -0.00007 -0.00008 0.00006 0.00000 -0.00004 0.00007 -0.00001 -0.00009 0.00025 0.00000 -0.00020 -0.00004 0.00009 0.00007 -0.00008 0.00000 -0.00013 0.00012 0.00000 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00015 -0.00016 -0.00013 0.00018 0.00017 0.00012 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00540 0.00548 0.00546 0.00002 -0.00025 -0.00002 0.00085 0.00058 0.00081 0.00021 0.00023 0.00009 -0.00051 -0.00048 -0.00063 0.00031 0.00027 0.00033 0.00116 0.00112 0.00118 -0.00061 -0.00058 -0.00076 -0.00059 -0.00056 -0.00074 -0.00040 -0.00038 -0.00056 0.00021 0.00036 0.00041 0.00022 0.00037 0.00042 -0.00009 0.00006 0.00011 -0.00002 0.00012 -0.00013 -0.00003 0.00011 -0.00014 -0.00010 0.00003 -0.00022 -0.00014 -0.00011 -0.00016 0.00003 0.00005 0.00001 0.00017 0.00020 0.00015 0.00065 0.00058 0.00060 0.00064 0.00057 0.00059 0.00079 0.00073 0.00075 -0.00030 -0.00018 -0.00021 -0.00029 -0.00017 -0.00020 -0.00030 -0.00019 -0.00021 0.00137 0.00133 0.00128 0.00124 0.00134 0.00130 -0.00003 -0.00008 -0.00003 -0.00015 -0.00019 -0.00015 -0.00015 -0.00020 -0.00015 -0.00011 0.00004 -0.00007 0.00008 0.00006 0.00018 0.00002 0.00014 0.00006 0.00006 -0.00009 -0.00009 0.00004 0.00005 -0.00007 -0.00007 0.00000 -0.00007 0.00001 -0.00006 -0.00005 0.00001 -0.00006 0.00001 2.78450 1.87419 2.81857 2.82353 2.77686 2.95110 2.94248 2.08834 2.94050 2.94215 2.08974 2.94929 2.08699 2.95764 2.88662 2.09984 2.09235 2.09263 2.96677 2.08284 2.09306 2.08824 2.08365 2.08845 2.08927 2.11126 2.67714 2.68358 2.67170 2.07404 2.66704 2.07443 2.67010 2.07125 2.67370 2.07143 2.07081 1.89348 1.79152 2.07008 2.06799 1.94300 1.76199 1.93654 1.96354 1.89209 1.96530 1.94526 1.76149 1.91799 1.95531 1.91772 1.96162 1.94686 1.95061 1.79234 1.94538 1.90123 1.92105 1.93300 1.96486 1.85966 1.95382 1.87245 1.87410 1.95461 1.90727 1.92741 1.91407 1.90293 1.85488 1.81883 1.91401 1.96566 1.93559 1.96164 1.86894 1.81646 1.95063 1.91927 1.96720 1.92800 1.88233 1.90246 1.90250 2.02306 1.88023 1.87589 1.87488 2.10890 2.11137 2.06289 2.11429 2.08112 2.08777 2.11135 2.09265 2.07916 2.09553 2.09292 2.09473 2.09826 2.09206 2.09287 2.08405 2.10006 2.09907 1.15101 -1.03997 -3.09852 1.21220 -0.87533 -2.96206 -1.10521 3.09044 1.00371 -1.20071 0.87798 2.95223 1.11792 -3.08657 -1.01232 -0.98820 -3.03616 1.13006 3.10584 1.05789 -1.05908 3.04906 -1.04026 1.08284 -1.27079 0.92308 3.04617 0.91425 3.10813 -1.05196 0.51593 -1.55702 2.64687 -1.55681 2.65343 0.57413 2.58189 0.50894 -1.57036 1.01936 -1.10509 -3.13949 -0.93986 -3.06431 1.18448 -3.13343 1.02531 -1.00909 -0.52051 -2.64837 1.54482 1.55093 -0.57694 -2.66693 -2.56294 1.59238 -0.49761 2.95631 -1.12453 0.92540 0.76452 2.96686 -1.26639 -1.34704 0.85531 2.90524 -0.75838 1.36217 -2.89671 -2.96686 -0.84631 1.17800 1.26460 -2.89804 -0.87372 2.04249 -1.10743 -2.04961 1.08365 0.00113 3.13439 0.00342 2.12027 -2.05590 2.06158 -2.10475 0.00226 -2.13017 -0.01331 2.09370 3.13350 -0.01164 0.00001 3.13805 -3.13549 0.01344 -0.00201 -3.13627 0.00078 3.13865 -3.13725 0.00062 0.00324 -3.13642 3.13754 -0.00211 0.00041 3.13880 -3.13745 0.00093 -0.00239 -3.14078 3.13726 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.009022 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.434751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 5 30 3 4 10 5 8 17 7 9 18 6 19 7 11 20 21 22 9 23 24 25 26 27 28 29 12 13 14 31 15 32 16 33 16 34 35 1.4736 0.9917 1.4914 1.494 1.4693 1.5617 1.5571 1.1051 1.5561 1.5569 1.1059 1.5607 1.1044 1.5652 1.5275 1.1112 1.1072 1.1074 1.57 1.1022 1.1076 1.105 1.1026 1.1052 1.1056 1.1173 1.4167 1.4201 1.4138 1.0975 1.4113 1.0977 1.413 1.0961 1.4149 1.0962 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 4 2 2 2 5 5 8 2 2 2 7 7 9 1 1 1 3 3 6 5 5 5 7 7 11 4 4 4 6 6 21 3 3 3 9 9 23 4 4 4 8 8 25 2 2 2 27 27 28 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 4 10 10 5 8 17 8 17 17 7 9 18 9 18 18 3 6 19 6 19 19 7 11 20 11 20 20 6 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 108.4934 102.656 118.6173 118.5086 111.3304 100.9597 110.9657 112.4849 108.403 112.6084 111.4447 100.9305 109.9058 112.0312 109.8707 112.3928 111.5447 111.7577 102.6867 111.469 108.9338 110.0723 110.7569 112.575 106.5507 111.948 107.2795 107.3781 111.9964 109.2644 110.4324 109.6794 109.0319 106.2719 104.2072 109.669 112.6242 110.9086 112.3867 107.0822 104.0787 111.7637 109.9645 112.7115 110.4665 107.8476 109.0119 109.0143 115.9199 107.7188 107.4708 107.4158 120.8259 120.978 118.1945 121.1398 119.2403 119.6195 120.9706 119.9002 119.1279 120.0652 119.9158 120.0186 120.2232 119.8663 119.9104 119.4064 120.3262 120.2672 -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 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 D109 D110 D111 D112 D113 30 30 30 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 8 8 8 17 17 17 2 2 2 5 5 5 17 17 17 2 2 2 9 9 9 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 3 3 3 19 19 19 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 3 3 3 23 23 23 24 24 24 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 19 5 8 17 5 8 17 7 9 18 7 9 18 27 28 29 27 28 29 1 6 19 1 6 19 1 6 19 9 23 24 9 23 24 9 23 24 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 7 11 20 7 11 20 7 11 20 4 21 22 4 21 22 4 21 22 12 13 12 13 12 13 4 25 26 4 25 26 4 25 26 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 65.6387 -59.8996 -177.8447 69.4526 -50.1388 -169.712 -63.3729 177.0357 57.4624 -68.8077 50.2911 169.145 64.0816 -176.8196 -57.9657 -56.638 -173.9749 64.7287 177.8852 60.5483 -60.7481 174.7329 -59.5691 62.0856 -72.7773 52.9207 174.5754 52.406 178.104 -60.2413 29.5488 -89.231 151.6309 -89.211 152.0092 32.8711 147.9366 29.1568 -89.9813 58.4063 -63.3238 -179.8718 -53.848 -175.5781 67.874 -179.5261 58.7438 -57.8042 -29.8149 -151.734 88.521 88.86 -33.0591 -152.8041 -146.8552 91.2257 -28.5193 169.3473 -64.464 52.9871 43.7672 169.956 -72.593 -77.225 48.9638 166.4149 -43.4348 78.0569 -165.9569 -169.9722 -48.4805 67.5057 72.4736 -166.0347 -50.0485 116.9479 -63.527 -117.5074 62.0178 -0.0122 179.513 0.1979 121.4873 -117.7927 118.1285 -120.5821 0.1379 -122.0407 -0.7514 119.9687 179.5429 -0.6693 0.0048 179.7926 -179.654 0.76 -0.1166 -179.7026 0.041 179.828 -179.7459 0.041 0.1829 -179.7062 179.7721 -0.1171 0.0235 179.8436 -179.7632 0.0569 -0.1342 -179.9543 179.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766828 0.000000 2.439736 1.499436 0.000000 4.135764 1.504565 2.334534 0.000000 1.430975 2.524891 1.557706 2.900956 0.000000 2.447439 3.010523 2.586976 2.570010 1.554372 0.000000 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1.473621 2.521479 1.561736 2.906823 0.000000 2.512442 3.025483 2.580492 2.587600 1.560693 0.000000 3.877744 2.520585 2.898634 1.556078 2.572363 1.565191 0.000000 3.172101 2.352017 1.557113 2.465302 2.593001 3.017303 3.267264 0.000000 4.237271 2.353288 2.467654 1.556860 3.284534 3.024993 2.581217 1.569958 0.000000 4.443211 1.469266 2.546012 2.546804 3.119832 3.717574 3.125812 3.760928 3.761289 0.000000 3.074481 4.360971 3.940838 3.937990 2.568957 1.527535 2.563288 4.502247 4.504082 4.713848 0.000000 3.711760 5.575839 4.997727 4.999607 3.644641 2.560916 3.643654 5.257202 5.262186 6.080724 1.416707 0.000000 3.797670 4.753978 4.562337 4.543977 3.187597 2.565747 3.164915 5.460499 5.453201 4.660550 1.420088 2.434084 0.000000 4.791635 6.817402 6.281206 6.274793 4.837566 3.866251 4.827579 6.649085 6.648689 7.143438 2.465262 1.413818 2.819080 0.000000 4.854937 6.158380 5.936247 5.914653 4.498597 3.866449 4.473906 6.808445 6.798874 5.974436 2.464002 2.815975 1.411348 2.441608 0.000000 5.283825 7.069387 6.683262 6.666809 5.190556 4.381840 5.170722 7.325634 7.318958 7.103362 2.854328 2.448866 2.450317 1.412960 1.414861 0.000000 2.689942 2.150603 1.105107 3.324543 2.179449 3.523178 3.946435 2.229102 3.404797 2.829787 4.736150 5.785497 5.218656 7.002488 6.536996 7.331453 0.000000 5.328005 2.140100 3.316454 1.105858 3.953257 3.542268 2.194105 3.397281 2.226767 2.817458 4.744621 5.803581 5.200806 7.008117 6.514175 7.319311 4.206108 0.000000 2.026343 2.779711 2.185858 3.406177 1.104387 2.199667 2.961234 3.532967 4.134572 2.815031 2.743296 3.984849 2.830393 4.964858 4.089824 5.012631 2.500320 4.311637 0.000000 2.669406 3.531586 2.883970 2.902805 2.158349 1.111167 2.172029 2.738741 2.756204 4.516905 2.140554 2.590087 3.449492 4.002509 4.604525 4.830344 3.838802 3.875117 3.073940 0.000000 4.335505 2.794678 3.414232 2.187297 2.965303 2.200690 1.107242 4.131930 3.529903 2.838262 2.726007 3.971406 2.788398 4.939097 4.044285 4.973665 4.324383 2.514661 2.938258 3.082862 0.000000 4.663275 3.477220 3.858790 2.202445 3.512460 2.192374 1.107371 3.893372 2.900945 4.132551 2.864360 3.608916 3.582063 4.728431 4.706339 5.194303 4.944162 2.526667 3.978729 2.426169 1.771826 0.000000 3.914250 2.841077 2.189691 3.208050 3.490260 4.102954 4.260764 1.102190 2.216906 4.191775 5.581341 6.331877 6.491371 7.719400 7.848105 8.393370 2.409342 3.958355 4.327685 3.822628 5.065768 4.883026 0.000000 2.815196 3.310842 2.231204 3.254145 2.703354 2.998275 3.660864 1.107599 2.239659 4.651141 4.324810 4.812964 5.457424 6.195720 6.707132 7.027910 2.807831 4.246018 3.771728 2.401886 4.608497 4.150752 1.777299 0.000000 4.475180 3.304370 3.253232 2.218265 3.674816 2.999838 2.675163 2.241766 1.105039 4.641858 4.317179 4.813080 5.434130 6.186464 6.680346 7.006789 4.247954 2.800979 4.608352 2.425562 3.746747 2.605042 2.979767 2.418482 0.000000 5.208987 2.839158 3.203826 2.193590 4.273307 4.112104 3.485611 2.211587 1.102623 4.189407 5.584969 6.340194 6.483288 7.721245 7.837191 8.386725 3.961942 2.408648 5.062270 3.842528 4.330996 3.709312 2.348853 2.970629 1.784310 0.000000 4.577609 2.106690 2.787709 3.467103 3.484850 4.435722 4.108011 4.111510 4.445557 1.105188 5.405343 6.761940 5.298455 7.801265 6.566246 7.721957 2.619061 3.798134 3.062750 5.202249 3.858926 5.156708 4.338302 4.989892 5.404463 4.802967 0.000000 5.498360 2.107038 3.464041 2.816256 4.123808 4.478852 3.543665 4.442111 4.121636 1.105607 5.453241 6.812432 5.340571 7.850913 6.607791 7.767625 3.793937 2.635939 3.857962 5.244569 3.148249 4.383929 4.789251 5.414614 4.999689 4.336059 1.785377 0.000000 4.262813 2.200475 2.956342 2.928608 2.939153 3.392343 2.917402 4.289278 4.277242 1.117257 4.064519 5.476484 3.751289 6.396219 4.991498 6.199046 3.321107 3.270002 2.346388 4.371600 2.326820 3.926881 4.911489 5.009787 4.982436 4.893998 1.791958 1.791664 0.000000 0.991749 4.110923 2.728602 4.329707 2.020461 2.686931 4.060870 2.861628 3.977614 4.994287 3.389088 3.757423 4.384302 4.932250 5.423002 5.660675 3.012661 5.435224 2.862630 2.417938 4.729157 4.695016 3.580481 2.194041 4.067183 4.923999 5.192927 5.995063 4.942768 0.000000 3.776376 5.725145 5.031083 5.045608 3.858927 2.758418 3.871731 4.968002 4.981819 6.467503 2.174993 1.097511 3.429999 2.176514 3.913471 3.440442 5.847556 5.885446 4.457105 2.319167 4.459507 3.716316 6.004711 4.357209 4.375830 6.024160 7.147875 7.200531 6.026251 3.529728 0.000000 3.932899 4.210689 4.240051 4.218845 3.063230 2.776751 3.040560 5.355382 5.346597 3.833890 2.185367 3.434073 1.097730 3.916713 2.169141 3.438460 4.812578 4.786542 2.424687 3.834795 2.382838 3.679185 6.311552 5.558616 5.532846 6.300855 4.437462 4.475368 2.824439 4.650871 4.344193 0.000000 5.523988 7.745685 7.136298 7.133985 5.726590 4.738559 5.721089 7.349585 7.351826 8.165476 3.453899 2.178512 3.915120 1.096060 3.437107 2.178845 7.856864 7.870005 5.947649 4.675931 5.926999 5.506741 8.400545 6.777832 6.774434 8.406149 8.823375 8.875075 7.457427 5.525987 2.502888 5.012764 0.000000 5.622972 6.693755 6.591912 6.565719 5.213510 4.740524 5.186115 7.606816 7.594374 6.277843 3.453454 3.912116 2.175837 3.436165 1.096158 2.179472 7.109343 7.076720 4.614176 5.577014 4.565172 5.474625 8.612246 7.596721 7.565076 8.597101 6.804581 6.841716 5.212115 6.292759 5.009612 2.491557 4.345093 0.000000 6.271055 8.135522 7.757158 7.738769 6.250858 5.477666 6.229888 8.414990 8.406986 8.100658 3.950152 3.443826 3.443983 2.181947 2.183028 1.095826 8.372023 8.356585 6.016841 5.904381 5.976063 6.207065 9.479459 8.093170 8.070021 9.471048 8.696024 8.741169 7.152682 6.652494 4.347176 4.341963 2.514607 2.513789 0.000000 1.0679554 0.3312558 0.3159285 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8474 LenP2D= 28511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.638355386213 -673.728637832519 -0.090282446306 -673.918707010972 -0.190069178453 -673.922172641219 -0.003465630247 -673.925966584246 -0.003793943027 -673.926084640516 -0.000118056271 -673.926097334922 -0.000012694406 -673.926099819178 -0.000002484255 -673.926160982384 -0.000061163207 -673.926161332684 -0.000000350299 -673.926161278374 0.000000054310 -673.926161386280 -0.000000107906 -673.926161389866 -0.000000003587 -673.926161390199 -0.000000000333 -673.926161390210 -0.000000000011 -673.926161390224 -0.000000000014 -673.926161390 16 6.708979391959e+02 -3.861071634211e+03 1.369582723006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39378804e-01 -3.92644678e-01 -5.85240452e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014138229 0.001846151 0.026659740 0.006185114 0.001678120 -0.000538714 -0.003568007 0.004545842 -0.004594076 -0.005812772 -0.000555040 -0.002193318 -0.007916865 0.007128518 -0.003647865 -0.001325359 -0.001397358 -0.000565988 -0.002935244 0.003323430 -0.009596837 -0.004961480 0.003916740 0.005888084 -0.004258886 -0.001169188 -0.007728304 -0.014472562 -0.002485217 -0.000149968 -0.008206068 -0.011198134 0.003637691 0.000481876 -0.002029035 0.000389350 -0.002185935 0.002860200 -0.000827162 0.007434532 -0.007948965 0.001351205 0.001670770 0.009800926 -0.001957024 0.009774617 0.001360656 -0.000342005 0.003250534 -0.001601132 -0.002092135 0.001650139 -0.000413779 0.002583148 -0.004113045 -0.004465287 -0.005858881 0.001117042 0.006647109 -0.000624585 0.000238891 0.000231261 0.001278270 -0.000216577 -0.001372725 -0.000686565 0.000900125 0.000751109 0.000643579 0.001133204 -0.004174200 0.002531079 0.003133141 -0.002530403 -0.001879055 -0.000432000 0.000920452 0.000004025 0.000172649 0.000640090 0.001464100 0.000454987 0.000727250 -0.001802259 0.007825189 0.001228399 -0.000234579 -0.003362756 -0.008492016 -0.000766914 -0.003013480 -0.004946904 0.001103393 -0.003759925 0.004887120 -0.001036580 0.003661871 -0.003536073 0.000755185 0.001744357 0.004722912 -0.000947550 0.005573693 0.001099170 -0.000218481 0.026659740 0.005083780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.933094792765 -673.933113728780 -0.000018936015 -673.933113617561 0.000000111220 -673.933113908480 -0.000000290919 -673.933113937877 -0.000000029397 -673.933113941898 -0.000000004021 -673.933113942034 -0.000000000136 -673.933113942041 -0.000000000007 -673.933113942022 0.000000000019 -673.933113942 9 6.704023269944e+02 -3.834937957972e+03 1.356851809190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13237 0.85941 0.94810 0.91316 1.30437 1.05038 1.07672 0.51275 0.25293 0.36968 1.15941 0.83086 0.83284 0.73353 1.22397 0.89716 0.88887 0.41836 0.02163 0.05258 1.17441 0.81400 0.72976 0.59636 0.86723 0.86942 0.84106 0.08224 0.09034 0.11370 1.17441 0.81405 0.73037 0.58264 0.86710 0.82039 0.88517 0.08334 0.03225 0.14384 1.17448 0.81399 0.73924 0.57986 0.88692 0.91442 0.73062 0.05007 0.22339 0.06596 1.17430 0.81394 0.71695 0.67815 0.86749 0.90106 0.86116 0.01278 0.16639 0.10218 1.17431 0.81414 0.72190 0.64951 0.86876 0.92085 0.86501 0.08005 0.27437 0.15216 1.17432 0.81416 0.72509 0.62631 0.92087 0.86609 0.86254 0.23608 0.09573 0.13571 1.17432 0.81418 0.72559 0.62765 0.92456 0.88318 0.84298 0.20868 0.13648 0.10565 1.17426 0.81438 0.73307 0.69254 0.93176 0.80756 0.94584 0.21718 0.09848 0.23145 1.17441 0.81387 0.75600 0.40232 0.90231 0.90827 0.76399 -0.18304 -0.28646 0.15496 1.17440 0.81401 0.75202 0.56221 0.91991 0.91981 0.77125 0.09511 0.21134 0.25723 1.17437 0.81401 0.75092 0.54161 0.92488 0.91677 0.77505 0.09988 0.14311 0.25108 1.17442 0.81414 0.75539 0.52088 0.92246 0.91972 0.76090 0.05097 0.06423 0.24001 1.17441 0.81412 0.75440 0.53154 0.91749 0.92562 0.76095 0.00275 0.12673 0.24262 1.17442 0.81417 0.75453 0.53603 0.93564 0.90250 0.76524 0.13660 -0.00904 0.23577 0.51733 0.22740 0.51921 0.25004 0.52122 0.22935 0.51759 0.26269 0.51579 0.25385 0.51283 0.26233 0.51551 0.24569 0.51600 0.31040 0.51522 0.28910 0.51589 0.25295 0.51190 0.25793 0.51239 0.25949 0.51286 0.30255 0.49092 0.18974 0.51726 0.25781 0.51727 0.26320 0.51648 0.26074 0.51656 0.26164 0.51608 0.25736 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.419843 -0.059225 -0.178513 -0.133554 -0.178949 -0.294406 -0.521062 -0.456897 -0.443258 -0.646522 0.593377 -0.477286 -0.391671 -0.223108 -0.250632 -0.245851 0.255265 0.230751 0.249429 0.219716 0.230356 0.224845 0.238797 0.173593 0.195674 0.231158 0.230165 0.228119 0.184587 0.319339 0.224928 0.219533 0.222781 0.221798 0.226565 0.00000 -2.18357397e-01 -3.76960692e-01 -6.21715831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5550 -0.9581 -1.5802 1.9296 -95.4671 -87.2054 -102.9680 0.9100 -1.0636 -5.1707 -0.2536 8.0081 -7.7545 0.9100 -1.0636 -5.1707 68.6406 5.1578 -10.7124 9.5285 -2.6953 5.2113 -16.1719 -7.6228 6.6231 -4.1737 -3535.4256 -797.9315 -728.3696 52.4033 -23.4587 5.4342 35.5702 2.2467 22.2289 -699.2744 -755.0804 -239.3653 -1.7661 -5.0327 7.9643 0 -673.9331139 4.559E-9 3.485E-5 -0.1885381,5.9538334,-5.7652953,0.6765894,-0.790747,-3.8443052 C01 [X(C14H19N1O1)] -0.2183574 -0.3769607 -0.6217158 @ -0.000012891 0.000086999 0.000004248 -0.000130911 -0.000032271 0.000048442 0.000122016 -0.000042392 0.000061029 0.000113712 -0.000029345 -0.000049289 -0.000052318 0.000022935 0.000005922 0.000028411 0.000002604 -0.000019810 -0.000034141 0.000007876 -0.000012458 -0.000006147 0.000030965 0.000013664 -0.000035737 -0.000038508 -0.000012881 0.000042577 0.000174305 -0.000039813 -0.000008305 -0.000066593 0.000010637 0.000018663 0.000043218 -0.000010237 0.000021855 -0.000008502 -0.000005513 -0.000016546 -0.000001512 -0.000003934 -0.000010371 -0.000001105 -0.000007875 -0.000014277 -0.000016801 -0.000005398 -0.000015312 0.000006144 -0.000000764 -0.000015268 0.000009108 0.000017064 0.000007110 0.000002954 -0.000026488 -0.000004017 0.000000979 0.000009637 0.000011717 -0.000008621 0.000023616 -0.000000680 -0.000006934 0.000009607 -0.000004856 0.000021415 -0.000007893 0.000002026 -0.000004457 0.000008630 -0.000000877 0.000006242 0.000012539 -0.000002987 0.000011149 0.000016469 0.000014873 -0.000026089 -0.000000758 0.000003740 -0.000025432 0.000004264 -0.000000331 -0.000022479 -0.000006252 -0.000001920 -0.000052572 -0.000025003 -0.000012146 -0.000013853 0.000005023 0.000002070 0.000003077 -0.000002360 -0.000008070 -0.000006590 -0.000001148 -0.000000349 -0.000011834 -0.000008030 -0.000000312 -0.000014079 -0.000004885 198.15589999999992 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000277267 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8390.inp" -scrdir="/scratch/" chk=000277267-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 000277267 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000468 0.000110 0.023319 0.006618 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.224549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.7507266701 198 460 198 59 59 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 35 35 35 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 0 198.15589999999992 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820887 0.000000 2.510149 1.491427 0.000000 4.241206 1.494010 2.330838 0.000000 1.473621 2.521479 1.561735 2.906822 0.000000 2.512441 3.025482 2.580491 2.587600 1.560693 0.000000 3.877744 2.520585 2.898633 1.556077 2.572363 1.565192 0.000000 3.172100 2.352017 1.557113 2.465302 2.593000 3.017303 3.267264 0.000000 4.237271 2.353289 2.467654 1.556861 3.284533 3.024993 2.581217 1.569958 0.000000 4.443212 1.469267 2.546013 2.546804 3.119832 3.717574 3.125813 3.760929 3.761290 0.000000 3.074480 4.360970 3.940837 3.937989 2.568957 1.527534 2.563288 4.502246 4.504081 4.713848 0.000000 3.711760 5.575839 4.997726 4.999606 3.644641 2.560916 3.643654 5.257201 5.262186 6.080724 1.416707 0.000000 3.797669 4.753978 4.562336 4.543977 3.187597 2.565747 3.164915 5.460499 5.453201 4.660550 1.420088 2.434085 0.000000 4.791634 6.817402 6.281205 6.274792 4.837566 3.866251 4.827579 6.649084 6.648689 7.143439 2.465262 1.413818 2.819081 0.000000 4.854937 6.158379 5.936247 5.914653 4.498598 3.866448 4.473907 6.808445 6.798874 5.974437 2.464002 2.815975 1.411348 2.441608 0.000000 5.283825 7.069387 6.683262 6.666809 5.190556 4.381840 5.170722 7.325633 7.318958 7.103362 2.854328 2.448866 2.450317 1.412961 1.414860 0.000000 2.689942 2.150602 1.105108 3.324543 2.179449 3.523177 3.946435 2.229103 3.404797 2.829787 4.736150 5.785497 5.218655 7.002488 6.536996 7.331453 0.000000 5.328006 2.140100 3.316454 1.105859 3.953257 3.542269 2.194105 3.397281 2.226767 2.817459 4.744621 5.803581 5.200805 7.008117 6.514175 7.319311 4.206108 0.000000 2.026343 2.779710 2.185857 3.406177 1.104387 2.199667 2.961235 3.532966 4.134572 2.815032 2.743296 3.984848 2.830392 4.964857 4.089824 5.012630 2.500320 4.311637 0.000000 2.669405 3.531585 2.883969 2.902804 2.158348 1.111167 2.172030 2.738739 2.756203 4.516905 2.140554 2.590087 3.449492 4.002509 4.604525 4.830344 3.838801 3.875117 3.073939 0.000000 4.335505 2.794678 3.414232 2.187297 2.965302 2.200690 1.107242 4.131930 3.529903 2.838262 2.726006 3.971406 2.788397 4.939096 4.044285 4.973665 4.324383 2.514662 2.938258 3.082861 0.000000 4.663275 3.477220 3.858790 2.202445 3.512460 2.192374 1.107371 3.893372 2.900945 4.132551 2.864359 3.608916 3.582064 4.728431 4.706340 5.194303 4.944162 2.526667 3.978729 2.426169 1.771826 0.000000 3.914250 2.841077 2.189691 3.208051 3.490259 4.102954 4.260764 1.102191 2.216906 4.191775 5.581341 6.331877 6.491371 7.719400 7.848106 8.393370 2.409342 3.958356 4.327685 3.822628 5.065768 4.883026 0.000000 2.815196 3.310842 2.231204 3.254145 2.703354 2.998276 3.660865 1.107599 2.239659 4.651141 4.324810 4.812965 5.457424 6.195721 6.707133 7.027911 2.807831 4.246018 3.771729 2.401886 4.608498 4.150752 1.777299 0.000000 4.475179 3.304370 3.253232 2.218265 3.674815 2.999838 2.675163 2.241766 1.105039 4.641858 4.317179 4.813080 5.434130 6.186463 6.680345 7.006789 4.247954 2.800980 4.608352 2.425561 3.746746 2.605042 2.979768 2.418482 0.000000 5.208987 2.839158 3.203826 2.193590 4.273306 4.112104 3.485610 2.211588 1.102623 4.189408 5.584968 6.340193 6.483288 7.721244 7.837191 8.386724 3.961942 2.408648 5.062270 3.842528 4.330996 3.709311 2.348854 2.970629 1.784310 0.000000 4.577610 2.106690 2.787709 3.467103 3.484850 4.435722 4.108011 4.111510 4.445558 1.105187 5.405343 6.761941 5.298455 7.801265 6.566246 7.721957 2.619061 3.798134 3.062751 5.202248 3.858926 5.156707 4.338302 4.989892 5.404463 4.802967 0.000000 5.498360 2.107038 3.464041 2.816256 4.123807 4.478852 3.543665 4.442112 4.121637 1.105607 5.453240 6.812432 5.340571 7.850913 6.607791 7.767625 3.793936 2.635939 3.857962 5.244569 3.148249 4.383929 4.789251 5.414614 4.999689 4.336059 1.785376 0.000000 4.262813 2.200475 2.956342 2.928609 2.939153 3.392343 2.917403 4.289279 4.277242 1.117257 4.064518 5.476484 3.751288 6.396219 4.991498 6.199046 3.321107 3.270002 2.346388 4.371600 2.326820 3.926881 4.911489 5.009788 4.982436 4.893998 1.791957 1.791664 0.000000 0.991749 4.110923 2.728601 4.329707 2.020462 2.686931 4.060870 2.861627 3.977614 4.994287 3.389088 3.757423 4.384302 4.932250 5.423002 5.660675 3.012661 5.435224 2.862630 2.417937 4.729157 4.695016 3.580481 2.194041 4.067182 4.923999 5.192928 5.995063 4.942768 0.000000 3.776375 5.725144 5.031082 5.045608 3.858927 2.758418 3.871731 4.968001 4.981819 6.467504 2.174994 1.097512 3.430000 2.176514 3.913472 3.440442 5.847556 5.885447 4.457105 2.319167 4.459507 3.716317 6.004711 4.357209 4.375829 6.024160 7.147875 7.200532 6.026252 3.529727 0.000000 3.932899 4.210689 4.240051 4.218845 3.063231 2.776751 3.040561 5.355382 5.346597 3.833891 2.185367 3.434073 1.097730 3.916713 2.169141 3.438459 4.812578 4.786542 2.424687 3.834795 2.382837 3.679185 6.311552 5.558617 5.532846 6.300855 4.437463 4.475368 2.824439 4.650871 4.344193 0.000000 5.523987 7.745684 7.136297 7.133984 5.726589 4.738558 5.721089 7.349585 7.351825 8.165476 3.453899 2.178511 3.915120 1.096059 3.437106 2.178845 7.856864 7.870005 5.947649 4.675931 5.926998 5.506741 8.400545 6.777832 6.774433 8.406149 8.823375 8.875074 7.457427 5.525987 2.502888 5.012764 0.000000 5.622972 6.693755 6.591912 6.565719 5.213510 4.740523 5.186116 7.606816 7.594374 6.277844 3.453454 3.912116 2.175838 3.436166 1.096158 2.179472 7.109343 7.076720 4.614175 5.577014 4.565172 5.474625 8.612246 7.596721 7.565076 8.597101 6.804581 6.841716 5.212115 6.292759 5.009613 2.491557 4.345093 0.000000 6.271054 8.135522 7.757158 7.738769 6.250859 5.477666 6.229888 8.414990 8.406987 8.100658 3.950153 3.443826 3.443983 2.181947 2.183028 1.095826 8.372023 8.356585 6.016841 5.904382 5.976063 6.207066 9.479459 8.093171 8.070021 9.471047 8.696024 8.741169 7.152683 6.652494 4.347177 4.341963 2.514607 2.513789 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,7,11,4,6,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:35ONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4s6;s3;s4s8;s2;s6;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0679554 0.3312558 0.3159285 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= 9045 NPrTT= 45543 LenC2= 8474 LenP2D= 28511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.657980635477 -673.741966198951 -0.083985563474 -673.923938251860 -0.181972052909 -673.928349777717 -0.004411525857 -673.932731635980 -0.004381858263 -673.932882901097 -0.000151265117 -673.932894344979 -0.000011443882 -673.932896102349 -0.000001757370 -673.933042726495 -0.000146624146 -673.933043076639 -0.000000350144 -673.933043037795 0.000000038845 -673.933043227199 -0.000000189404 -673.933043232873 -0.000000005674 -673.933043233174 -0.000000000301 -673.933043233220 -0.000000000046 -673.933043233223 -0.000000000004 -673.933043233 16 6.704026733889e+02 -3.834938401510e+03 1.356851958218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024970. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.46D+02 8.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.23D+01 1.59D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.20D-01 6.22D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 3.78D-05 7.62D-04. 58 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.00D-08 1.04D-05. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 7.36D-13 5.81D-08. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 5.09D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.824 0.876 148.528 1.804 9.525 114.010 298.217 -1.142 284.889 3.560 28.437 193.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2398.800S 2018-03-20T19:06:53.000+01:00 -18.75298 -13.98453 -9.94244 -9.92587 -9.92300 -9.91211 -9.91016 -9.90992 -9.90243 -9.90224 -9.90117 -9.90019 -9.90009 -9.89753 -9.89497 -9.89424 -0.92162 -0.85191 -0.77469 -0.72675 -0.70341 -0.68165 -0.66979 -0.65566 -0.61136 -0.58154 -0.56805 -0.54196 -0.52000 -0.51411 -0.48491 -0.46652 -0.44644 -0.43804 -0.42623 -0.39963 -0.39893 -0.39435 -0.37892 -0.37066 -0.36923 -0.36413 -0.35901 -0.34968 -0.32971 -0.32415 -0.31808 -0.31709 -0.30940 -0.29823 -0.29198 -0.29138 -0.28225 -0.27477 -0.26207 -0.22445 -0.22088 -0.21071 -0.15528 -0.03456 -0.03121 0.03865 0.06404 0.07197 0.08508 0.09390 0.09583 0.10645 0.11131 0.11475 0.12623 0.12914 0.13190 0.13661 0.13824 0.14386 0.15346 0.16300 0.16381 0.16642 0.17275 0.18011 0.19130 0.19937 0.20529 0.20952 0.21133 0.21626 0.22998 0.23785 0.24590 0.25420 0.25755 0.25922 0.27849 0.28205 0.28853 0.29459 0.29904 0.31200 0.31392 0.31950 0.32334 0.33575 0.34424 0.34974 0.35287 0.36240 0.36704 0.37029 0.38517 0.39027 0.39569 0.40500 0.41123 0.41824 0.42191 0.43200 0.44295 0.44929 0.45526 0.46760 0.47555 0.47986 0.48989 0.49508 0.49681 0.50855 0.51605 0.54082 0.56622 0.57637 0.60671 0.62195 0.62499 0.62969 0.64918 0.66268 0.66846 0.70941 0.75357 0.77562 0.78622 0.82235 0.83923 0.86566 0.88704 0.89448 0.90066 0.91463 0.92179 0.93125 0.95200 0.96782 0.99008 1.01322 1.03510 1.03800 1.04727 1.06541 1.08195 1.08407 1.11080 1.11321 1.13338 1.15927 1.17344 1.19983 1.20566 1.21237 1.24914 1.25333 1.26148 1.31062 1.32314 1.34239 1.37899 1.45962 1.51086 1.53085 1.55246 1.79113 22.33014 22.48132 22.55597 22.56423 22.57308 22.58435 22.60616 22.65031 22.67491 22.68519 22.69160 22.69245 22.72709 22.78799 31.54531 41.54909 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 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.419877 -0.059102 -0.178510 -0.133524 -0.179059 -0.294442 -0.521084 -0.456785 -0.443570 -0.646477 0.593666 -0.477473 -0.391688 -0.223121 -0.250666 -0.245843 0.255351 0.230767 0.249414 0.219689 0.230385 0.224831 0.238762 0.173580 0.195715 0.231205 0.230144 0.228116 0.184597 0.319351 0.224991 0.219509 0.222772 0.221811 0.226563 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.100526 -0.059102 0.076841 0.097243 0.070355 -0.074753 -0.065868 -0.044443 -0.016649 -0.003619 0.593666 -0.252482 -0.172179 -0.000349 -0.028855 -0.019280 0.00000 -2.15151410e-01 -1.86508671e-02 -7.27564798e-01 1.87824330e+02 8.75633837e-01 1.48528264e+02 1.80420274e+00 9.52475524e+00 1.14010050e+02 -25.1714 -12.4182 -0.0001 0.0004 0.0007 5.2134 38.2280 53.4263 81.1562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7004 53.2454 80.9076 140.3041 171.3090 199.2373 207.6892 223.2779 234.8817 261.4192 284.7171 293.7790 377.0395 392.3819 405.1102 447.6878 466.3884 475.2319 527.1537 545.2358 585.8512 616.8453 669.1419 705.2558 732.5401 759.2925 775.9363 793.8369 827.2144 849.3117 860.7266 876.9548 909.3649 915.5080 955.2675 965.4817 971.6987 988.5196 991.4675 991.9402 996.1814 1025.5556 1027.9841 1049.2335 1060.6887 1083.0071 1108.8844 1114.0073 1139.8659 1155.5653 1165.9790 1171.2816 1182.8569 1188.6170 1204.0867 1214.9141 1216.0494 1241.8090 1257.3178 1267.2214 1275.9501 1292.8488 1300.5449 1310.7747 1328.4907 1332.3360 1337.7801 1354.8876 1366.4643 1386.0115 1427.6043 1441.6106 1456.5175 1464.9635 1476.2529 1482.2365 1483.8892 1492.5907 1593.4982 1613.7746 2873.0939 2952.0836 2985.1936 2993.3873 3010.9927 3012.0921 3022.7450 3030.1975 3039.1240 3042.6589 3063.9990 3069.0431 3087.3568 3109.7176 3111.6379 3129.2804 3140.9519 3160.6561 3540.9098 3.8988 3.6941 4.3485 3.3794 3.1980 2.1230 1.2399 2.3168 2.2676 1.5277 3.4461 2.6684 2.0539 4.1414 2.8104 4.2124 3.8204 3.2850 3.2752 3.5121 5.1015 6.4042 3.5522 1.6752 4.3197 2.0691 1.8296 2.4499 2.5311 1.2532 2.4158 2.3159 3.4304 1.5305 2.6872 2.2739 1.3972 2.7370 3.2014 1.4670 2.7518 2.2309 2.0632 1.9149 1.9767 1.6037 2.2888 1.3891 1.3927 1.3485 1.7086 1.0600 1.7287 1.1131 1.5185 1.8507 1.5803 1.6554 1.4823 1.4736 1.5179 1.3272 1.5916 1.5051 1.5627 1.3164 1.2982 1.4490 1.1859 5.4728 1.1395 2.1268 1.0731 1.0804 1.1359 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