Gaussian 09 GINC-KIMIK2029 CBGUSER 000291354 EM64L-G09RevD.01 11-Apr-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 174.13449999999995 0 1 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19039.inp" -scrdir="/scratch/" chk=000291354.chk nprocshared=4 mem=7GB #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 000291354 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 6 7 8 4 5 15 16 6 17 18 7 19 20 21 22 23 24 9 10 11 25 12 26 13 27 13 28 14 29 1.2162 1.4945 1.4944 1.4146 1.5348 1.5349 1.1072 1.1065 1.5381 1.1082 1.1056 1.5382 1.1055 1.1081 1.113 1.1133 1.1134 1.1128 1.4209 1.4188 1.3872 1.0887 1.3875 1.0889 1.4055 1.0916 1.407 1.0953 1.4752 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 2 2 2 4 4 21 2 2 2 5 5 23 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 13 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 13 29 29 110.6003 118.3835 118.4032 111.1918 109.8685 109.8811 109.8724 109.8877 106.0083 110.9671 109.8651 110.2506 109.7287 109.877 106.0334 110.9586 110.2392 109.8376 109.8783 109.7339 106.0763 112.0948 109.8674 107.0885 110.706 110.5216 106.3415 112.0906 107.0894 109.8935 110.4908 110.7083 106.3477 120.4939 120.6807 118.5292 120.3956 119.9036 119.6962 120.32 120.0898 119.5863 120.8634 119.3988 119.7375 120.9405 120.4625 118.5967 118.9471 121.0136 120.0393 123.1932 120.7639 116.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 12 12 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 4 21 22 4 21 22 5 23 24 5 23 24 9 10 9 10 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 1 29 1 29 -57.3315 179.1341 64.0422 83.9934 -39.541 -154.6329 57.3383 -63.9953 -179.1084 -83.9781 154.6882 39.5752 -162.9508 23.3911 -24.6328 161.7091 -52.703 68.8192 -174.6731 69.1514 -169.3263 -52.8186 -174.5854 -53.0631 63.4446 52.7072 174.6654 -68.7976 -69.145 52.8133 169.3502 174.5857 -63.4561 53.0809 55.3579 178.4204 -64.0209 -66.2443 56.8182 174.3769 177.5457 -59.3919 58.1669 -55.3722 63.9841 -178.4671 -177.5409 -58.1845 59.3643 66.1933 -174.4503 -56.9015 -173.0929 6.1269 0.6996 179.9195 173.1246 -6.1532 -0.6559 -179.9337 -0.5343 179.6532 -179.7558 0.4317 0.4476 -179.7434 179.729 -0.4619 0.3064 -179.7197 -179.8817 0.0921 -0.2629 179.763 179.9246 -0.0496 179.2213 -0.751 -0.8051 179.2226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 33235 LenC2= 6087 LenP2D= 20826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00188 0.00507 0.00559 0.01095 0.01505 0.01716 0.01791 0.01947 0.01993 0.02034 0.02084 0.02104 0.02149 0.02157 0.02217 0.02888 0.03915 0.04352 0.04545 0.04949 0.04982 0.05521 0.05944 0.06399 0.06834 0.07085 0.07562 0.07901 0.08057 0.08609 0.09013 0.09075 0.10178 0.12000 0.12068 0.15373 0.15487 0.15782 0.15982 0.16007 0.16125 0.16638 0.21818 0.22001 0.22707 0.22938 0.23897 0.24461 0.25852 0.27122 0.28190 0.28406 0.29652 0.31689 0.32060 0.32126 0.32257 0.32425 0.32732 0.32811 0.32872 0.33011 0.33075 0.33084 0.33306 0.34010 0.34214 0.34620 0.34850 0.35555 0.36538 0.39185 0.41027 0.42683 0.44146 0.45984 0.48969 0.52370 0.61605 0.85319 RFO step: Lambda=-2.55158909D-06. 1 2 3 0.00198804 0.00000192 0.00000000 0.00004245 0.00004243 0.00004243 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 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 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 2.39436 2.79934 2.79816 2.64286 2.92688 2.92759 2.09803 2.08981 2.93132 2.09269 2.09202 2.92934 2.09198 2.09274 2.07642 2.09713 2.09728 2.07695 2.71665 2.72230 2.64849 2.06488 2.64174 2.06532 2.68563 2.07526 2.69076 2.07129 2.77687 2.12006 1.93424 2.15350 2.15019 1.94155 1.90373 1.92518 1.90237 1.92632 1.86272 1.92884 1.92061 1.92728 1.90087 1.91071 1.87455 1.92306 1.92774 1.92087 1.91313 1.90299 1.87530 1.93079 1.93782 1.88257 1.93909 1.90534 1.86594 1.93329 1.87969 1.93643 1.90331 1.94505 1.86328 2.12319 2.12017 2.03958 2.11340 2.10615 2.06363 2.11840 2.10245 2.06232 2.12201 2.08027 2.08089 2.11748 2.10418 2.06152 2.05545 2.10404 2.12369 2.18806 2.09889 1.99624 -1.07109 3.05073 1.01169 1.76008 -0.40128 -2.44032 1.07814 -1.00184 -3.03520 -1.75373 2.44947 0.41611 -2.92665 0.23892 -0.13323 3.03234 -0.90844 1.19159 -3.02515 1.19056 -2.99259 -0.92615 -3.05209 -0.95206 1.11438 0.91044 3.02668 -1.18870 -1.18936 0.92687 2.99468 3.05344 -1.11351 0.95430 0.98098 -3.14157 -1.08801 -1.13083 1.02980 3.08337 3.10748 -1.01507 1.03850 -0.98969 1.07600 3.12858 -3.11461 -1.04892 1.00366 1.12020 -3.09730 -1.04472 -3.10752 0.03889 0.01115 -3.12563 3.10828 -0.02640 -0.01043 3.13808 -0.00599 -3.14132 3.13089 -0.00443 0.00448 -3.13753 3.13931 -0.00270 -0.00042 -3.13817 3.13491 -0.00285 0.00118 3.13888 -3.14001 -0.00231 3.13804 -0.00388 0.00044 -3.14148 0.00005 0.00010 0.00001 0.00012 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00013 -0.00002 -0.00001 -0.00006 0.00012 0.00010 -0.00002 -0.00006 -0.00006 -0.00006 -0.00007 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00014 0.00014 0.00000 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00002 0.00000 -0.00001 0.00004 0.00007 -0.00002 -0.00010 -0.00001 0.00001 0.00008 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00005 0.00010 -0.00015 0.00006 0.00005 -0.00011 0.00006 0.00006 -0.00012 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00002 0.00012 0.00013 0.00009 0.00009 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00006 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00016 0.00009 0.00008 -0.00001 0.00004 0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00008 -0.00010 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00018 0.00006 -0.00025 -0.00051 -0.00041 0.00001 0.00006 -0.00008 -0.00004 -0.00009 0.00015 -0.00030 0.00003 0.00007 0.00002 0.00005 0.00013 -0.00011 0.00006 -0.00004 -0.00002 0.00001 0.00011 -0.00010 0.00009 -0.00024 0.00050 -0.00033 0.00000 -0.00023 0.00000 0.00008 -0.00009 0.00008 0.00015 0.00004 -0.00013 0.00009 -0.00004 0.00011 -0.00010 -0.00003 0.00004 -0.00005 -0.00005 -0.00001 0.00005 -0.00005 -0.00003 0.00007 0.00006 -0.00018 0.00012 -0.00003 -0.00001 0.00004 -0.00059 -0.00127 -0.00118 -0.00169 -0.00237 -0.00228 0.00042 0.00067 0.00043 0.00155 0.00179 0.00155 -0.00129 -0.00143 -0.00256 -0.00271 -0.00026 -0.00040 -0.00018 -0.00026 -0.00041 -0.00018 -0.00009 -0.00024 -0.00001 0.00031 0.00025 0.00039 0.00025 0.00019 0.00034 0.00015 0.00009 0.00023 0.00040 0.00087 0.00095 0.00054 0.00101 0.00108 0.00032 0.00080 0.00087 -0.00033 -0.00053 -0.00035 -0.00032 -0.00052 -0.00034 -0.00045 -0.00065 -0.00047 0.00003 -0.00031 0.00016 -0.00018 -0.00006 -0.00037 -0.00020 -0.00050 -0.00003 -0.00014 0.00030 0.00018 0.00010 -0.00005 0.00039 0.00024 -0.00008 -0.00006 0.00004 0.00006 0.00004 0.00002 0.00019 0.00017 -0.00016 0.00020 -0.00014 0.00022 -0.00004 0.00004 0.00001 0.00013 -0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00006 0.00004 -0.00001 -0.00003 -0.00001 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0.00228 0.00211 -0.00133 -0.00135 -0.00315 -0.00317 -0.00021 -0.00036 -0.00018 -0.00020 -0.00034 -0.00016 -0.00009 -0.00023 -0.00005 0.00033 0.00032 0.00041 0.00025 0.00024 0.00033 0.00021 0.00020 0.00029 0.00036 0.00100 0.00097 0.00049 0.00113 0.00110 0.00025 0.00090 0.00087 -0.00038 -0.00053 -0.00040 -0.00035 -0.00050 -0.00037 -0.00051 -0.00066 -0.00053 0.00010 -0.00028 0.00012 -0.00026 -0.00016 -0.00052 -0.00019 -0.00054 0.00001 -0.00012 0.00038 0.00025 0.00012 -0.00007 0.00047 0.00028 -0.00008 -0.00003 0.00004 0.00010 0.00002 -0.00004 0.00020 0.00015 -0.00014 0.00011 -0.00009 0.00017 2.39448 2.79945 2.79823 2.64298 2.92690 2.92762 2.09803 2.08978 2.93136 2.09268 2.09201 2.92934 2.09197 2.09272 2.07640 2.09711 2.09724 2.07691 2.71663 2.72224 2.64848 2.06486 2.64172 2.06526 2.68561 2.07524 2.69074 2.07128 2.77674 2.12005 1.93400 2.15342 2.15003 1.94161 1.90379 1.92510 1.90233 1.92623 1.86282 1.92852 1.92066 1.92729 1.90090 1.91085 1.87466 1.92295 1.92776 1.92081 1.91317 1.90302 1.87539 1.93074 1.93805 1.88226 1.93964 1.90503 1.86581 1.93303 1.87970 1.93655 1.90329 1.94513 1.86336 2.12324 2.12013 2.03958 2.11340 2.10630 2.06348 2.11843 2.10253 2.06221 2.12199 2.08028 2.08090 2.11745 2.10418 2.06156 2.05547 2.10391 2.12379 2.18801 2.09884 1.99633 -1.07172 3.04927 1.01045 1.75784 -0.40435 -2.44317 1.07866 -1.00116 -3.03469 -1.75162 2.45175 0.41822 -2.92798 0.23757 -0.13638 3.02917 -0.90866 1.19123 -3.02533 1.19037 -2.99293 -0.92631 -3.05218 -0.95229 1.11433 0.91078 3.02700 -1.18829 -1.18911 0.92711 2.99501 3.05365 -1.11331 0.95459 0.98134 -3.14057 -1.08704 -1.13035 1.03093 3.08447 3.10773 -1.01417 1.03936 -0.99006 1.07548 3.12819 -3.11496 -1.04942 1.00328 1.11969 -3.09795 -1.04525 -3.10742 0.03861 0.01127 -3.12588 3.10812 -0.02692 -0.01062 3.13754 -0.00598 -3.14144 3.13128 -0.00418 0.00460 -3.13760 3.13978 -0.00242 -0.00050 -3.13820 3.13495 -0.00275 0.00119 3.13885 -3.13981 -0.00216 3.13789 -0.00377 0.00035 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000045 0.008694 0.001988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.592074e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 6 7 8 4 5 15 16 6 17 18 7 19 20 21 22 23 24 9 10 11 25 12 26 13 27 13 28 14 29 1.267 1.4813 1.4807 1.3985 1.5488 1.5492 1.1102 1.1059 1.5512 1.1074 1.1071 1.5501 1.107 1.1074 1.0988 1.1098 1.1098 1.0991 1.4376 1.4406 1.4015 1.0927 1.398 1.0929 1.4212 1.0982 1.4239 1.0961 1.4695 1.1219 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 6 7 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 2 2 2 4 4 21 2 2 2 5 5 23 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 13 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 13 29 29 110.8237 123.3865 123.1966 111.2428 109.0758 110.3048 108.998 110.37 106.7261 110.5145 110.0428 110.4249 108.912 109.4755 107.4037 110.1831 110.4516 110.0579 109.6142 109.0334 107.4465 110.6264 111.0287 107.8633 111.1018 109.168 106.9107 110.7692 107.6981 110.9491 109.0516 111.4431 106.758 121.6501 121.4769 116.8596 121.0888 120.6733 118.2373 121.3751 120.4616 118.1621 121.5821 119.1908 119.2261 121.3224 120.5609 118.1167 117.7689 120.5524 121.6784 125.3663 120.2578 114.3759 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 12 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 4 21 22 4 21 22 5 23 24 5 23 24 9 10 9 10 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 1 29 1 -61.369 174.7937 57.9654 100.8454 -22.9919 -139.8202 61.7731 -57.4014 -173.9043 -100.4813 140.3442 23.8413 -167.6846 13.6894 -7.6337 173.7403 -52.0499 68.2731 -173.3285 68.2143 -171.4627 -53.0643 -174.8722 -54.5491 63.8493 52.1646 173.4157 -68.1073 -68.1456 53.1056 171.5825 174.9493 -63.7996 54.6774 56.2058 -179.9988 -62.3383 -64.7919 59.0034 176.664 178.0455 -58.1592 59.5014 -56.7048 61.6505 179.2546 -178.4542 -60.0988 57.5052 64.1826 -177.462 -59.858 -178.0478 2.2282 0.6387 -179.0852 178.0915 -1.5124 -0.5975 179.7986 -0.3434 -179.9845 179.387 -0.254 0.2565 -179.7672 179.8692 -0.1545 -0.0241 -179.804 179.6168 -0.1631 0.0674 179.8447 -179.9095 -0.1322 179.7964 -0.2221 0.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452708 0.000000 8.510263 2.955451 0.000000 7.621104 2.515632 1.534833 0.000000 7.956371 2.515611 1.534893 2.532748 0.000000 7.127629 1.494512 2.531948 1.538055 2.930822 0.000000 7.474759 1.494397 2.532002 2.930792 1.538218 2.457318 0.000000 5.066108 1.414614 3.888676 3.278176 3.278257 2.498943 2.499099 0.000000 4.796394 2.461753 4.671681 4.410872 3.642530 3.795610 2.898909 1.420941 0.000000 4.238566 2.462209 4.658368 3.629585 4.398829 2.896483 3.792360 1.418831 2.440889 0.000000 3.626027 3.725965 5.886276 5.494648 4.903264 4.930085 4.282597 2.436822 1.387211 2.800955 0.000000 2.852492 3.725556 5.875067 4.893668 5.483626 4.281122 4.926335 2.434311 2.798426 1.387497 2.422690 0.000000 2.370650 4.237173 6.419866 5.713311 5.711694 5.144701 5.143073 2.827258 2.429021 2.431536 1.405491 1.407028 0.000000 1.216216 5.711759 7.821395 7.097655 7.100595 6.582742 6.585942 4.302440 3.782314 3.776244 2.507652 2.496832 1.475226 0.000000 9.411504 3.418030 1.107180 2.176382 2.176485 2.853311 2.853319 4.590795 5.409239 5.399797 6.702612 6.694511 7.277976 8.715242 0.000000 8.964736 3.943319 1.106540 2.176065 2.176202 3.490013 3.490166 4.685838 5.371184 5.354053 6.481590 6.466697 6.979524 8.307752 1.768052 0.000000 6.873649 2.822067 2.177111 1.108210 2.852884 2.178187 3.383812 3.090749 4.139403 3.216270 5.024273 4.300470 5.107425 6.404642 3.088229 2.469666 0.000000 8.330681 3.465015 2.180046 1.105552 3.491737 2.178103 3.922688 4.246200 5.459345 4.372615 6.494572 5.618382 6.580024 7.922454 2.473075 2.540687 1.768378 0.000000 8.850597 3.464922 2.179895 3.491557 1.105475 3.922593 2.178206 4.246320 4.384481 5.448017 5.627186 6.483530 6.577717 7.927073 2.472944 2.540706 3.865810 4.331043 0.000000 7.271208 2.821661 2.176712 2.852252 1.108078 3.383206 2.178298 3.090510 3.235438 4.122395 4.314903 5.008604 5.105298 6.408017 3.087971 2.469439 2.727930 3.865303 1.768709 0.000000 6.649858 2.145441 3.503629 2.194289 3.953764 1.112998 3.425446 2.667117 4.082465 2.497981 4.998272 3.824732 4.914528 6.271434 3.860424 4.343541 2.509870 2.527253 4.988419 4.236535 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 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1.17438 0.81394 0.75346 0.57054 0.91420 0.94706 0.75460 0.12708 0.13461 0.21199 1.17430 0.81400 0.75425 0.40196 0.90004 0.91606 0.82345 -0.06896 -0.29716 0.18770 1.17454 0.81392 0.79356 0.46179 0.90007 0.92424 0.70626 0.13272 0.16077 0.16751 0.51397 0.29058 0.51491 0.26131 0.51204 0.26302 0.51342 0.28087 0.51351 0.28155 0.51207 0.26387 0.51503 0.27222 0.51215 0.26638 0.51211 0.26664 0.51532 0.27399 0.52040 0.26603 0.52011 0.26324 0.51768 0.24944 0.51105 0.22113 0.52158 0.31504 6.5670 -1.5580 -1.1843 6.8524 -95.4205 -75.8505 -88.2718 8.4634 4.6530 -1.0529 -8.9062 10.6638 -1.7576 8.4634 4.6530 -1.0529 86.6598 -2.7458 -1.6155 -13.5692 -38.6836 -38.5714 0.5621 -3.6627 -4.7451 10.1097 -4142.7418 -617.5892 -382.5608 163.4955 370.0713 -4.9890 -22.7081 225.2101 -30.6127 -693.8725 -710.6118 -176.3613 -55.7995 65.0303 4.4504 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 0 174.13449999999995 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577611 0.000000 8.975110 2.937958 0.000000 8.061285 2.493895 1.548837 0.000000 8.368311 2.494665 1.549215 2.556897 0.000000 7.325077 1.481348 2.547350 1.551188 2.942430 0.000000 7.651670 1.480725 2.541681 2.936214 1.550141 2.438538 0.000000 5.201023 1.398541 4.073328 3.454643 3.450488 2.535821 2.533003 0.000000 4.891592 2.476400 4.876933 4.591703 3.845063 3.846369 2.968176 1.437591 0.000000 4.351814 2.476927 4.933813 3.909145 4.637348 2.980441 3.852465 1.440580 2.452200 0.000000 3.694796 3.754450 6.158615 5.737690 5.162280 5.003101 4.369335 2.472183 1.401520 2.813467 0.000000 2.955973 3.754333 6.201641 5.209741 5.771353 4.376011 5.007252 2.475181 2.819352 1.397950 2.435738 0.000000 2.433102 4.286430 6.761205 6.029855 6.023659 5.251475 5.249577 2.888224 2.463798 2.459939 1.421176 1.423891 0.000000 1.267042 5.755793 8.180898 7.431314 7.419208 6.691670 6.684140 4.357620 3.804074 3.810058 2.510412 2.526727 1.469454 0.000000 9.768184 3.393192 1.110228 2.180704 2.180023 2.847550 2.839378 4.700965 5.545579 5.583927 6.890413 6.919096 7.519893 8.970736 0.000000 9.569592 3.924614 1.105880 2.193311 2.194478 3.509911 3.506083 4.918671 5.632694 5.706132 6.840410 6.898670 7.429210 8.795383 1.778279 0.000000 7.439198 2.774309 2.191096 1.107403 2.872913 2.178543 3.382448 3.317562 4.362738 3.594972 5.340043 4.736635 5.529006 6.852982 3.097075 2.500454 0.000000 8.780717 3.444946 2.195725 1.107051 3.517032 2.185593 3.921334 4.399706 5.625555 4.634391 6.726931 5.927013 6.889000 8.259679 2.479894 2.565342 1.784734 0.000000 9.257125 3.446397 2.196380 3.517225 1.107027 3.929115 2.186447 4.394305 4.572629 5.664562 5.878625 6.755811 6.879565 8.240824 2.479668 2.566710 3.893829 4.358665 0.000000 7.792468 2.772408 2.191642 2.871819 1.107429 3.384076 2.179224 3.309941 3.499063 4.425801 4.663704 5.388299 5.518997 6.836260 3.096898 2.502855 2.747126 3.893326 1.785225 0.000000 6.832183 2.137729 3.511002 2.200184 3.963527 1.098792 3.400624 2.684721 4.116868 2.557637 5.053971 3.898728 5.001058 6.367022 3.838647 4.361672 2.521613 2.524791 4.990598 4.245223 0.000000 8.179539 2.105821 2.799047 2.183612 3.292496 1.109752 2.644637 3.328542 4.551496 3.848724 5.771339 5.237387 6.090345 7.534513 2.647330 3.826601 3.092275 2.509438 4.081167 4.009446 1.774341 0.000000 8.466487 2.103197 2.784534 3.275514 2.181239 2.637294 1.109831 3.327004 3.866028 4.536382 5.253073 5.759813 6.091306 7.531034 2.628471 3.814206 3.998233 4.060251 2.512769 3.091901 3.624896 2.355142 0.000000 7.432464 2.136408 3.509717 3.962319 2.203765 3.399750 1.099073 2.681821 2.558501 4.114510 3.902307 5.053386 5.000703 6.356565 3.830064 4.364501 4.252225 4.986690 2.527178 2.533244 4.245861 3.626338 1.772876 0.000000 5.820656 2.740678 4.760693 4.827195 3.475546 4.203021 2.641780 2.205298 1.092689 3.457006 2.146470 3.911523 3.437115 4.656459 5.362970 5.490364 4.712922 5.910588 3.975585 3.183439 4.709949 4.769077 3.525267 1.895352 0.000000 4.999704 2.736552 4.864012 3.595358 4.908273 2.658317 4.210758 2.205924 3.455464 1.092919 3.905966 2.142645 3.434475 4.668446 5.431175 5.625936 3.363337 4.092611 5.981863 4.825573 1.883739 3.483472 4.737178 4.703554 4.384384 0.000000 3.988382 4.635013 6.890300 6.637964 5.736440 5.967448 5.001999 3.460454 2.161383 3.911633 1.098180 3.433538 2.179402 2.721711 7.621419 7.521726 6.233365 7.667130 6.305968 5.180726 6.102787 6.693870 5.882803 4.340276 2.454108 5.004119 0.000000 2.650149 4.644938 6.972503 5.826248 6.701486 5.027601 5.981868 3.470406 3.915311 2.171134 3.423537 1.096079 2.167918 2.726931 7.681933 7.629945 5.308376 6.400760 7.723920 6.318955 4.353572 5.874025 6.684418 6.105110 5.007281 2.471158 4.331871 0.000000 2.072817 6.295242 8.671799 8.088367 7.745329 7.382433 7.028299 4.921219 4.062555 4.645617 2.662579 3.488948 2.186029 1.121888 9.467663 9.263712 7.518545 8.990361 8.459443 7.117279 7.184497 8.200539 7.897381 6.540547 4.710911 5.595128 2.396592 3.827517 0.000000 1.9233806 0.3186944 0.2923985 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 33235 LenC2= 6047 LenP2D= 20607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.184200225984 -595.197623487141 -0.013423261156 -595.357278436292 -0.159654949152 -595.372011191714 -0.014732755422 -595.439595873285 -0.067584681571 -595.439753958105 -0.000158084820 -595.440122767881 -0.000368809776 -595.440200366553 -0.000077598672 -595.440202023998 -0.000001657444 -595.440302009763 -0.000099985765 -595.440302238563 -0.000000228800 -595.440302217139 0.000000021423 -595.440302368035 -0.000000150895 -595.440302377167 -0.000000009132 -595.440302377684 -0.000000000517 -595.440302377723 -0.000000000040 -595.440302377736 -0.000000000013 -595.440302377744 -0.000000000009 -595.440302378 18 5.928300491725e+02 -3.103974319480e+03 1.056254619469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58366860e+00 -6.12982338e-01 -4.65953714e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043625094 0.055635342 0.022322854 0.004539596 -0.001276771 0.014594084 0.006733650 -0.000335363 0.005323013 -0.000107157 0.004786310 0.004839365 0.000299480 -0.005552596 0.003523455 -0.005023088 0.006093564 -0.011212127 -0.004583740 -0.003649863 -0.012593165 0.012944163 -0.000727655 -0.013787955 0.005284156 -0.003980354 -0.001353044 0.000417698 0.005498139 0.001165782 -0.003708497 -0.007350947 0.001288490 -0.002558168 0.010919441 0.003057725 -0.011929364 -0.004881192 0.003180204 0.040203648 -0.038355495 -0.018939641 0.000142438 0.000315059 -0.002321305 0.000269792 -0.000021800 0.000129814 -0.001273446 -0.001089270 -0.001029276 0.000575703 0.001360958 -0.001255147 0.000715933 -0.001072464 -0.001505650 -0.001415813 0.001074502 -0.000701244 0.006728905 -0.006433938 -0.002122898 -0.000698151 -0.000868857 0.003399135 -0.000709103 -0.000000938 0.003545394 0.006117070 0.007155890 -0.000519797 -0.001821615 -0.002595021 0.000128935 -0.001932087 0.002227956 0.000829814 -0.002463489 -0.003531414 0.000510214 -0.001045020 -0.000304937 0.000381371 -0.002078399 -0.013038286 -0.000878401 0.055635342 0.011234399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.448675512011 -595.448879074605 -0.000203562594 -595.448879264657 -0.000000190051 -595.448879793675 -0.000000529019 -595.448992230435 -0.000112436760 -595.448991799089 0.000000431346 -595.448992465251 -0.000000666162 -595.448992536005 -0.000000070754 -595.448992550027 -0.000000014022 -595.448992550708 -0.000000000681 -595.448992550795 -0.000000000087 -595.448992550792 0.000000000003 -595.448992551 12 5.923751115237e+02 -3.077674091095e+03 1.043335036409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733978 -14.036388 -9.963557 -9.959468 -9.945312 -9.945151 -9.913847 -9.911033 -9.910587 -9.910179 -9.907816 -9.907432 -9.907022 -9.900919 -0.921735 -0.884673 -0.778684 -0.737849 -0.707068 -0.686156 -0.678927 -0.619900 -0.589525 -0.563978 -0.546992 -0.525493 -0.506113 -0.487218 -0.445814 -0.430364 -0.426945 -0.411073 -0.398794 -0.397111 -0.388187 -0.377981 -0.372842 -0.357295 -0.348513 -0.346505 -0.329798 -0.325208 -0.324224 -0.306665 -0.305820 -0.299061 -0.287723 -0.254310 -0.231555 -0.182557 -0.175460 -0.075516 -0.040747 0.012691 0.062855 0.080523 0.082792 0.085841 0.095217 0.096944 0.102847 0.107582 0.115544 0.131194 0.132813 0.139951 0.151424 0.153586 0.164488 0.168188 0.175204 0.179407 0.188573 0.192203 0.195336 0.206793 0.212202 0.222683 0.245042 0.254833 0.260019 0.266537 0.270133 0.280086 0.284568 0.298268 0.303594 0.311645 0.318993 0.328363 0.332364 0.341291 0.346810 0.356558 0.372370 0.375082 0.386898 0.396180 0.400209 0.402155 0.409730 0.421295 0.433952 0.439355 0.439980 0.445729 0.456463 0.468076 0.481597 0.491895 0.497151 0.517059 0.530113 0.549068 0.573576 0.595024 0.629902 0.641146 0.657520 0.700639 0.719570 0.732240 0.743231 0.780692 0.815100 0.840603 0.848545 0.860555 0.904576 0.907017 0.935658 0.941305 0.975047 0.980315 0.986770 1.004480 1.014377 1.042505 1.057433 1.087781 1.104361 1.118216 1.131232 1.138529 1.154294 1.177572 1.202185 1.217472 1.260044 1.279571 1.342767 1.381859 1.462923 1.470514 1.524753 1.690281 22.276484 22.462601 22.515237 22.559242 22.575744 22.581982 22.593764 22.644771 22.648323 22.652037 22.732452 22.779548 31.540040 41.554714 29.117837 22.046881 15.957747 15.956060 15.957914 15.958011 15.954805 15.958044 15.958149 15.958312 15.954413 15.954693 15.954575 15.953674 2.654930 1.780012 1.502224 1.470189 1.430495 1.647470 1.613995 1.591112 1.405038 1.564491 1.458147 1.429184 1.277702 1.210200 1.254888 1.046964 1.286291 1.184711 1.195037 1.181375 1.403091 1.247543 1.305623 1.304547 1.444348 1.378516 1.873500 1.309663 1.241573 1.388565 1.321586 1.172617 1.431491 1.484733 1.134852 2.249551 1.670186 1.845766 1.354060 1.774030 1.312747 1.017820 1.469650 1.152306 1.144858 1.236085 1.207791 1.482283 1.457690 1.395238 1.166330 1.187505 1.238865 1.511048 1.395146 1.197161 1.284348 1.247587 1.503319 1.093106 1.443190 1.056655 1.287811 1.461159 1.467241 1.259876 1.367055 1.566794 1.298849 1.553211 1.302198 1.860281 1.792585 1.477796 1.540119 1.500443 1.475864 1.562615 1.858859 1.466481 1.608025 1.902229 2.007161 2.488649 1.844594 2.064478 2.259298 1.558770 1.817441 2.517433 2.202513 1.936419 2.272682 1.965117 2.070035 2.130964 1.872670 1.577986 2.187777 2.662848 2.306804 2.132465 3.144516 2.582545 1.884063 2.284401 1.569736 2.520732 2.669802 2.417836 2.428164 2.528368 3.032175 2.557769 2.925669 2.897566 2.956825 2.933645 2.920309 2.920684 2.922079 2.983036 2.800669 3.035742 2.910006 2.666086 2.728546 2.801231 2.781189 2.712677 2.809638 2.719949 2.663462 2.673107 2.628901 2.667416 2.717813 2.819375 2.906325 2.850620 4.188004 5.056358 57.412545 57.415776 57.407826 57.410026 57.407207 57.400157 57.400306 57.388282 57.375208 57.383455 57.400337 57.381988 80.070304 105.844722 5.923751115237D+02 PT2861.400S 2018-04-11T08:09:55.000+02:00 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.197918 -0.132764 -0.400155 -0.380575 -0.379783 -0.440924 -0.439715 0.497982 -0.356339 -0.352810 -0.413477 -0.401880 0.394377 -0.235371 0.195442 0.223781 0.224945 0.205708 0.204944 0.224062 0.212753 0.221478 0.221253 0.210690 0.213571 0.216656 0.232874 0.267817 0.163380 0.00000 -9.94515 -9.91385 -9.91103 -9.91059 -9.91018 -9.90782 -9.90743 -9.90702 -9.90092 -0.92173 -0.88467 -0.77868 -0.73785 -0.70707 -0.68616 -0.67893 -0.61990 -0.58952 -0.56398 -0.54699 -0.52549 -0.50611 -0.48722 -0.44581 -0.43036 -0.42694 -0.41107 -0.39879 -0.39711 -0.38819 -0.37798 -0.37284 -0.35730 -0.34851 -0.34650 -0.32980 -0.32521 -0.32422 -0.30667 -0.30582 -0.29906 -0.28772 -0.25431 -0.23156 -0.18256 -0.17546 -0.07552 -0.04075 0.01269 0.06286 0.08052 0.08279 0.08584 0.09522 0.09694 0.10285 0.10758 0.11554 0.13119 0.13281 0.13995 0.15142 0.15359 0.16449 0.16819 0.17520 0.17941 0.18857 0.19220 0.19534 0.20679 0.21220 0.22268 0.24504 0.25483 0.26002 0.26654 0.27013 0.28009 0.28457 0.29827 0.30359 0.31165 0.31899 0.32836 0.33236 0.34129 0.34681 0.35656 0.37237 0.37508 0.38690 0.39618 0.40021 0.40216 0.40973 0.42129 0.43395 0.43936 0.43998 0.44573 0.45646 0.46808 0.48160 0.49190 0.49715 0.51706 0.53011 0.54907 0.57358 0.59502 0.62990 0.64115 0.65752 0.70064 0.71957 0.73224 0.74323 0.78069 0.81510 0.84060 0.84854 0.86055 0.90458 0.90702 0.93566 0.94131 0.97505 0.98032 0.98677 1.00448 1.01438 1.04250 1.05743 1.08778 1.10436 1.11822 1.13123 1.13853 1.15429 1.17757 1.20218 1.21747 1.26004 1.27957 1.34277 1.38186 1.46292 1.47051 1.52475 1.69028 22.27648 22.46260 22.51524 22.55924 22.57574 22.58198 22.59376 22.64477 22.64832 22.65204 22.73245 22.77955 31.54004 41.55471 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73398 -14.03639 -9.96356 -9.95947 -9.94531 -9.94515 -9.91385 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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 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 1.13255 0.85916 0.97658 0.86381 1.20885 1.17649 0.97342 0.36720 0.31928 0.35888 1.15914 0.83113 0.81170 0.73147 0.95233 0.94495 1.18312 0.07320 0.07478 0.38419 1.17430 0.81428 0.72377 0.62325 0.88216 0.84995 0.92127 0.13980 0.05890 0.21747 1.17430 0.81427 0.72504 0.61247 0.88457 0.89263 0.88036 0.11228 0.14048 0.13681 1.17430 0.81427 0.72496 0.61272 0.88772 0.88765 0.88237 0.11947 0.13640 0.13485 1.17431 0.81421 0.73184 0.64534 0.88894 0.83176 0.91633 0.13416 0.11760 0.16101 1.17431 0.81421 0.73174 0.64605 0.87561 0.85056 0.91154 0.13013 0.13707 0.14953 1.17445 0.81409 0.77042 0.30987 0.83163 0.94779 0.77461 -0.05664 -0.19801 0.15433 1.17430 0.81413 0.74480 0.52432 0.91281 0.90496 0.82137 0.09155 0.09955 0.26939 1.17431 0.81410 0.74552 0.53317 0.91075 0.91122 0.81427 0.07993 0.10962 0.26017 1.17442 0.81399 0.75351 0.56575 0.91193 0.93750 0.74939 0.12739 0.12273 0.23544 1.17441 0.81397 0.75479 0.57328 0.91459 0.94361 0.74096 0.11968 0.13671 0.21328 1.17432 0.81403 0.75368 0.40701 0.89920 0.90832 0.81859 -0.08943 -0.28735 0.20557 1.17461 0.81397 0.79007 0.48119 0.89178 0.91305 0.68885 0.12543 0.15897 0.18626 0.51276 0.29549 0.51469 0.25820 0.51187 0.26771 0.51285 0.28258 0.51290 0.28325 0.51196 0.26721 0.51925 0.26193 0.51347 0.27160 0.51338 0.27050 0.51910 0.26186 0.51837 0.26820 0.51825 0.26791 0.51469 0.25871 0.51072 0.22385 0.51317 0.33375 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.236227 -0.146004 -0.405167 -0.373216 -0.374699 -0.415493 -0.420746 0.477460 -0.357174 -0.353057 -0.392060 -0.385295 0.396057 -0.224193 0.191755 0.227114 0.220419 0.204567 0.203843 0.220831 0.218815 0.214937 0.216114 0.219032 0.213436 0.213841 0.226607 0.265429 0.153072 0.00000 3.06867051e+00 -5.96278343e-01 -5.77037726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7998 -1.5156 -1.4667 8.0799 -100.8995 -75.6182 -87.3696 8.9105 4.0868 -1.0154 -12.9371 12.3443 0.5929 8.9105 4.0868 -1.0154 138.4099 -2.8688 -5.3603 -10.7788 -42.3858 -39.9022 3.7770 -2.5770 -4.7177 9.1229 -4732.6069 -617.7071 -312.5529 194.0617 362.2831 -1.6402 -21.0937 193.0498 -27.0642 -749.8127 -752.2489 -168.2553 -51.1102 55.1814 2.0869 0 -595.4489926 9.27E-9 4.112E-5 -9.6184234,9.1776508,0.4407726,6.6247418,3.0384071,-0.754902 C01 [X(C12H15N1O1)] 3.0686705 -0.5962783 -0.5770377 @ -0.000025459 0.000029906 0.000020632 -0.000122325 -0.000005005 -0.000049226 0.000017943 0.000000880 -0.000021140 -0.000000130 -0.000003826 0.000014360 -0.000026534 -0.000006900 0.000010147 -0.000003922 0.000011575 0.000004102 0.000042959 0.000063989 0.000011177 0.000139322 -0.000016257 -0.000023494 -0.000035247 -0.000032864 0.000029350 -0.000094141 -0.000002023 0.000007646 0.000002125 0.000023312 -0.000010118 0.000079632 0.000002483 -0.000011241 -0.000049966 -0.000028503 0.000016530 0.000065680 -0.000056391 -0.000051482 -0.000012873 0.000000065 -0.000008766 -0.000012031 -0.000003812 0.000000195 -0.000008404 0.000007430 -0.000004656 0.000004185 -0.000006331 0.000006646 -0.000001634 0.000008541 -0.000007128 0.000006538 -0.000002231 -0.000006559 0.000169367 -0.000033145 0.000046237 -0.000003563 -0.000015249 0.000019739 0.000003328 0.000021026 0.000015066 0.000056613 0.000046994 -0.000057105 -0.000081584 0.000005161 0.000058737 -0.000114305 -0.000014778 -0.000009235 0.000001423 0.000002079 -0.000005648 0.000002874 -0.000005032 0.000001989 0.000000127 0.000008907 0.000003246 174.13449999999995 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291354 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19903.inp" -scrdir="/scratch/" chk=000291354-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 000291354 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000341 0.000081 0.102867 0.032186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.503094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.5150097785 170 396 170 51 51 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 29 29 29 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 0 174.13449999999995 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577610 0.000000 8.975109 2.937957 0.000000 8.061285 2.493895 1.548837 0.000000 8.368311 2.494665 1.549214 2.556897 0.000000 7.325076 1.481348 2.547350 1.551188 2.942431 0.000000 7.651669 1.480724 2.541681 2.936215 1.550141 2.438538 0.000000 5.201023 1.398542 4.073327 3.454643 3.450488 2.535821 2.533002 0.000000 4.891591 2.476400 4.876933 4.591703 3.845063 3.846369 2.968175 1.437591 0.000000 4.351814 2.476927 4.933812 3.909145 4.637348 2.980440 3.852464 1.440579 2.452199 0.000000 3.694796 3.754450 6.158614 5.737690 5.162280 5.003101 4.369334 2.472182 1.401520 2.813467 0.000000 2.955972 3.754334 6.201641 5.209741 5.771353 4.376011 5.007251 2.475181 2.819352 1.397951 2.435738 0.000000 2.433102 4.286431 6.761205 6.029855 6.023660 5.251475 5.249576 2.888224 2.463798 2.459938 1.421176 1.423890 0.000000 1.267042 5.755793 8.180897 7.431314 7.419208 6.691670 6.684139 4.357620 3.804074 3.810057 2.510411 2.526726 1.469454 0.000000 9.768184 3.393191 1.110227 2.180704 2.180023 2.847550 2.839379 4.700965 5.545578 5.583926 6.890412 6.919095 7.519893 8.970735 0.000000 9.569592 3.924613 1.105881 2.193312 2.194479 3.509912 3.506084 4.918671 5.632695 5.706132 6.840410 6.898670 7.429210 8.795383 1.778279 0.000000 7.439198 2.774309 2.191096 1.107403 2.872913 2.178543 3.382448 3.317562 4.362739 3.594972 5.340043 4.736635 5.529006 6.852981 3.097075 2.500454 0.000000 8.780717 3.444946 2.195725 1.107050 3.517032 2.185593 3.921335 4.399706 5.625555 4.634391 6.726930 5.927013 6.888999 8.259678 2.479894 2.565342 1.784733 0.000000 9.257125 3.446396 2.196380 3.517225 1.107027 3.929115 2.186446 4.394305 4.572628 5.664561 5.878624 6.755810 6.879564 8.240823 2.479668 2.566711 3.893829 4.358665 0.000000 7.792468 2.772407 2.191641 2.871820 1.107429 3.384077 2.179223 3.309941 3.499063 4.425801 4.663704 5.388299 5.518997 6.836260 3.096898 2.502856 2.747127 3.893326 1.785224 0.000000 6.832182 2.137729 3.511002 2.200183 3.963527 1.098792 3.400624 2.684721 4.116868 2.557636 5.053971 3.898728 5.001058 6.367021 3.838647 4.361672 2.521613 2.524791 4.990598 4.245223 0.000000 8.179538 2.105821 2.799047 2.183611 3.292496 1.109752 2.644638 3.328542 4.551496 3.848723 5.771338 5.237387 6.090345 7.534512 2.647330 3.826601 3.092275 2.509437 4.081167 4.009446 1.774340 0.000000 8.466488 2.103197 2.784533 3.275514 2.181240 2.637294 1.109833 3.327004 3.866028 4.536382 5.253073 5.759814 6.091306 7.531035 2.628471 3.814207 3.998234 4.060251 2.512769 3.091901 3.624897 2.355143 0.000000 7.432463 2.136408 3.509716 3.962319 2.203765 3.399750 1.099072 2.681820 2.558501 4.114509 3.902306 5.053385 5.000703 6.356565 3.830064 4.364502 4.252225 4.986689 2.527178 2.533243 4.245861 3.626337 1.772877 0.000000 5.820656 2.740677 4.760692 4.827195 3.475545 4.203020 2.641779 2.205298 1.092689 3.457005 2.146471 3.911523 3.437115 4.656459 5.362969 5.490364 4.712922 5.910587 3.975584 3.183439 4.709948 4.769077 3.525267 1.895351 0.000000 4.999703 2.736553 4.864012 3.595358 4.908273 2.658318 4.210758 2.205924 3.455464 1.092919 3.905965 2.142645 3.434474 4.668445 5.431175 5.625937 3.363337 4.092611 5.981864 4.825573 1.883739 3.483472 4.737179 4.703554 4.384383 0.000000 3.988381 4.635013 6.890299 6.637964 5.736440 5.967448 5.001998 3.460453 2.161382 3.911632 1.098180 3.433538 2.179403 2.721711 7.621419 7.521726 6.233366 7.667129 6.305967 5.180726 6.102786 6.693870 5.882803 4.340275 2.454108 5.004119 0.000000 2.650148 4.644939 6.972504 5.826249 6.701486 5.027601 5.981868 3.470407 3.915311 2.171135 3.423537 1.096079 2.167917 2.726930 7.681933 7.629945 5.308377 6.400760 7.723920 6.318956 4.353572 5.874025 6.684418 6.105110 5.007281 2.471158 4.331870 0.000000 2.072816 6.295242 8.671798 8.088367 7.745329 7.382432 7.028298 4.921219 4.062555 4.645616 2.662579 3.488947 2.186029 1.121888 9.467662 9.263712 7.518545 8.990361 8.459442 7.117279 7.184496 8.200539 7.897381 6.540547 4.710911 5.595127 2.396593 3.827516 0.000000 C12H15NO 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 0 174.13449999999995 AuxInfo=1/0/N:3,4,5,11,12,9,10,6,7,14,13,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29O1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s8;s9;s10;s11s12;s1s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9233810 0.3186945 0.2923985 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= 33235 LenC2= 6047 LenP2D= 20607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.194026519846 -595.169937132337 0.024089387509 -595.343974448569 -0.174037316232 -595.375936701888 -0.031962253318 -595.447636723598 -0.071700021710 -595.448870317174 -0.001233593576 -595.449055999700 -0.000185682526 -595.449077479036 -0.000021479337 -595.449078804115 -0.000001325079 -595.448937702353 0.000141101762 -595.448937627197 0.000000075156 -595.448937969123 -0.000000341925 -595.448938140991 -0.000000171868 -595.448938147648 -0.000000006657 -595.448938148248 -0.000000000600 -595.448938148504 -0.000000000256 -595.448938148509 -0.000000000005 -595.448938149 17 5.923755322632e+02 -3.077674910588e+03 1.043335430398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148957. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 9.26D+02 2.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 3.38D+02 3.06D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 9.67D-01 9.39D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 6.54D-04 2.61D-03. 49 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 8.04D-08 2.36D-05. 5 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 8.38D-12 2.50D-07. 1 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 1.49D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.988 -1.416 129.832 15.426 1.953 82.037 519.352 -22.306 252.209 65.121 3.373 136.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426S 2018-04-11T08:15:59.000+02:00 -18.73397 -14.03638 -9.96354 -9.95946 -9.94531 -9.94515 -9.91384 -9.91103 -9.91059 -9.91018 -9.90781 -9.90741 -9.90701 -9.90091 -0.92173 -0.88467 -0.77868 -0.73785 -0.70707 -0.68615 -0.67892 -0.61990 -0.58953 -0.56398 -0.54699 -0.52549 -0.50610 -0.48721 -0.44581 -0.43037 -0.42694 -0.41107 -0.39879 -0.39711 -0.38818 -0.37798 -0.37284 -0.35729 -0.34851 -0.34650 -0.32979 -0.32521 -0.32423 -0.30666 -0.30581 -0.29907 -0.28772 -0.25431 -0.23155 -0.18255 -0.17546 -0.07551 -0.04073 0.01271 0.06285 0.08052 0.08280 0.08585 0.09521 0.09693 0.10285 0.10760 0.11555 0.13120 0.13283 0.13995 0.15144 0.15360 0.16449 0.16818 0.17520 0.17941 0.18858 0.19221 0.19534 0.20676 0.21221 0.22271 0.24506 0.25485 0.26005 0.26655 0.27017 0.28009 0.28458 0.29829 0.30360 0.31170 0.31899 0.32838 0.33240 0.34131 0.34681 0.35653 0.37240 0.37510 0.38690 0.39619 0.40022 0.40220 0.40972 0.42133 0.43401 0.43936 0.44002 0.44575 0.45647 0.46812 0.48160 0.49189 0.49715 0.51709 0.53013 0.54908 0.57360 0.59507 0.62991 0.64116 0.65744 0.70066 0.71956 0.73224 0.74323 0.78076 0.81508 0.84061 0.84854 0.86057 0.90460 0.90703 0.93566 0.94136 0.97505 0.98033 0.98678 1.00450 1.01438 1.04247 1.05750 1.08779 1.10437 1.11822 1.13125 1.13853 1.15431 1.17760 1.20218 1.21747 1.26007 1.27959 1.34276 1.38188 1.46292 1.47052 1.52473 1.69030 22.27650 22.46260 22.51525 22.55925 22.57575 22.58199 22.59377 22.64477 22.64833 22.65205 22.73246 22.77956 31.54004 41.55472 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.236254 -0.145843 -0.405286 -0.373121 -0.374596 -0.415639 -0.420766 0.477619 -0.357212 -0.353104 -0.392054 -0.385319 0.396039 -0.224132 0.191781 0.227126 0.220405 0.204561 0.203843 0.220781 0.218806 0.214961 0.216111 0.219020 0.213369 0.213804 0.226581 0.265445 0.153074 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 O N C C C C C C C C C C C C -0.236254 -0.145843 0.013621 0.051845 0.050028 0.018129 0.014364 0.477619 -0.143843 -0.139300 -0.165473 -0.119875 0.396039 -0.071058 0.00000 -3.11186083e+00 6.26939965e-01 -1.75401409e-01 2.48988244e+02 -1.41634413e+00 1.29831945e+02 1.54263289e+01 1.95263706e+00 8.20365386e+01 -29.8757 -15.4846 -6.6218 -0.4971 -0.0007 -0.0004 0.0002 23.2581 83.6718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.6628 22.7376 83.6706 120.4068 177.4645 181.9501 256.3014 294.7429 313.6793 339.0251 411.1658 421.1453 431.8393 455.2668 483.9792 505.8574 539.2566 589.0890 630.9125 698.9346 727.2610 795.6004 804.0408 810.6054 820.4954 827.4025 842.3269 884.5997 917.2562 941.0943 943.7358 976.0930 991.1475 994.3545 1002.8029 1029.3432 1080.8867 1107.4887 1125.9789 1137.6410 1156.6821 1189.2027 1216.5427 1231.0793 1247.9536 1256.7059 1272.8765 1310.0155 1323.1028 1333.4146 1338.7147 1342.3325 1348.6565 1354.8042 1390.9213 1405.3891 1449.1433 1452.6946 1460.7154 1467.3465 1481.9017 1497.1735 1523.2976 1547.3257 1599.2315 1630.1852 2847.5009 2967.3992 2970.7685 2974.1451 2986.3501 2986.7915 3038.0625 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