Gaussian 09 GINC-KIMIK2073 CBGUSER 000210339 EM64L-G09RevD.01 11-Nov-2017 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 326.2834999999998 0 1 AuxInfo=1/0/N:22,9,10,17,18,19,20,11,13,12,15,14,16,21,8,5,6,7,4,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,17.1,18.1/rA:45SSOOOO1O1NCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;s9;s8s9;s3s10;s8;s3;s1s13;s14;s16;s16;s17;s18;s4s19s20;s4;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23457.inp" -scrdir="/scratch/" chk=000210339.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 000210339 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 32 32 16 16 16 16 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 2 15 5 6 7 12 14 21 22 45 11 13 31 10 11 23 24 12 25 26 27 28 29 30 15 32 33 16 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42 43 44 2.0568 1.8218 1.6789 1.4241 1.422 1.4495 1.4502 1.3789 1.4473 0.9718 1.4964 1.4967 1.0272 1.5303 1.5376 1.1099 1.1073 1.5297 1.1089 1.1093 1.1134 1.1116 1.1033 1.1032 1.5273 1.1144 1.1164 1.5033 1.1056 1.1068 1.1129 1.1101 1.4076 1.3993 1.3892 1.0896 1.3988 1.0938 1.4114 1.0871 1.3991 1.0839 1.0937 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 1 5 5 6 12 21 2 11 11 13 10 10 10 11 11 23 9 9 9 12 12 25 8 8 8 9 9 27 3 3 3 10 10 29 8 8 8 15 15 32 3 3 3 16 16 34 1 1 1 13 13 36 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 4 4 4 42 42 43 1 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 6 7 6 7 7 14 22 45 13 31 31 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 42 43 44 43 44 44 102.5502 97.475 109.8975 109.7896 105.558 106.6506 124.0002 113.2331 117.8084 117.2722 111.7961 109.6974 109.409 110.7718 110.3697 110.1798 109.317 110.2799 105.8051 111.1255 110.9317 111.0465 109.2282 109.1159 105.2059 108.9468 107.871 113.1358 109.8123 110.2271 106.7739 103.1216 109.1829 109.2318 112.539 112.547 109.9433 107.028 108.9472 113.2171 110.2674 111.1283 106.2551 106.0809 108.6943 108.7864 112.0452 111.1873 109.9005 109.6322 106.8616 110.9565 110.8929 112.3431 105.9691 119.2853 120.8106 119.9012 120.441 120.0761 119.4829 120.7476 119.22 120.031 118.6698 121.8323 119.4977 118.393 119.854 121.7529 112.4994 125.6542 121.8463 110.3451 110.3425 101.7959 111.9355 110.9896 110.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 2 2 2 1 6 7 14 14 14 12 12 12 22 22 21 21 21 13 13 13 31 31 31 11 11 11 31 31 31 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 32 32 32 33 33 33 3 3 34 34 35 35 14 14 18 18 14 14 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 15 15 15 5 5 5 12 12 12 14 14 14 21 21 22 22 22 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 7 13 36 37 45 45 45 10 29 30 16 34 35 19 20 42 43 44 9 27 28 9 27 28 15 32 33 15 32 33 12 25 26 12 25 26 12 25 26 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 1 36 37 1 36 37 1 36 37 17 18 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 4 20 4 20 4 19 4 19 72.3761 -178.0406 -38.3769 -81.68 158.0708 42.9883 133.9507 20.8192 -112.7425 179.6917 59.8354 -60.42 179.4728 -59.8686 59.7792 -179.6856 0.3579 61.9746 -62.247 179.8604 177.0139 -63.8288 54.0442 55.4601 174.6174 -67.5096 166.6465 47.4256 -70.5624 -71.6334 169.1457 51.1577 -179.4968 -57.7751 58.8453 -58.2837 63.438 -179.9416 58.2034 179.9251 -63.4545 176.5328 58.5932 -58.7719 54.7003 -63.2393 179.3956 -61.2258 -179.1655 63.4695 -178.0426 -60.524 64.3771 59.2474 176.766 -58.3329 -55.2646 62.254 -172.8449 -177.4128 -59.6505 58.7268 -59.0477 58.7147 177.0919 58.5067 176.2691 -65.3537 161.1724 -19.4466 42.7077 -137.9113 -80.7158 98.6651 179.0209 -0.9371 -0.3658 179.6762 -179.249 1.1778 0.1281 -179.445 0.3371 -179.833 -179.7047 0.1253 0.1265 -179.8157 179.6963 -0.2459 179.964 -0.0777 0.1299 -179.9117 179.7994 -0.1533 -0.2596 179.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 17391 NPrTT= 85607 LenC2= 11464 LenP2D= 34655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00082 0.00211 0.00291 0.00369 0.00370 0.00424 0.00495 0.00612 0.00792 0.00996 0.01066 0.01178 0.01387 0.01531 0.01968 0.02006 0.02035 0.02066 0.02091 0.02104 0.02106 0.02137 0.02156 0.03553 0.03609 0.04033 0.04298 0.04585 0.04819 0.04859 0.05211 0.05391 0.05467 0.05534 0.05767 0.06209 0.06372 0.07320 0.08241 0.08269 0.08714 0.09075 0.09932 0.10592 0.11015 0.11371 0.11521 0.12042 0.12145 0.12220 0.12634 0.12672 0.12860 0.13547 0.13769 0.13940 0.14246 0.15762 0.15997 0.16003 0.16008 0.16017 0.16046 0.16064 0.16260 0.16718 0.16996 0.19755 0.20922 0.21911 0.21929 0.21957 0.22016 0.22125 0.22484 0.22764 0.22998 0.23115 0.23835 0.23947 0.24574 0.25120 0.25364 0.26837 0.28596 0.28844 0.29457 0.29794 0.30181 0.30365 0.31955 0.32156 0.32250 0.32421 0.32526 0.32610 0.32616 0.32677 0.32722 0.32876 0.32909 0.32958 0.33029 0.33107 0.33337 0.33502 0.33564 0.33944 0.34391 0.34496 0.34593 0.34910 0.35173 0.35860 0.38041 0.38249 0.39058 0.41235 0.41799 0.43303 0.45254 0.45455 0.45811 0.49107 0.50666 0.52996 0.60476 1.08110 RFO step: Lambda=-5.64857726D-09. 1 2 0.00056559 0.00000019 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 4.69413 3.53250 3.52087 3.05649 3.07277 2.76907 2.76479 2.65695 2.76602 1.89682 2.78736 2.77745 1.94442 2.91962 2.91182 2.09264 2.09950 2.89416 2.09205 2.09206 2.09397 2.11288 2.10603 2.10549 2.90687 2.09156 2.10757 2.87003 2.10671 2.10712 2.08980 2.09858 2.68422 2.66667 2.65609 2.07438 2.67447 2.06595 2.68018 2.06776 2.67512 2.06797 2.09340 2.09336 2.07870 1.63534 1.68851 2.03954 1.86178 1.87355 1.88391 2.07254 1.96060 2.04792 1.86760 2.04828 1.97569 1.97507 1.95891 1.92768 1.90904 1.89700 1.90552 1.86309 1.95727 1.92292 1.92469 1.89590 1.89408 1.86637 1.94035 1.88466 1.95408 1.91553 1.90772 1.85946 1.87826 1.91996 1.92010 1.93033 1.93224 1.88330 1.89575 1.88979 1.98753 1.92010 1.90330 1.86688 1.91438 1.91434 1.91337 1.92484 1.92526 1.87121 1.95644 1.87227 1.86244 1.95891 1.92520 1.88429 2.08640 2.12559 2.07120 2.11234 2.09375 2.07710 2.11256 2.07093 2.09970 2.08982 2.12180 2.07156 2.08663 2.08204 2.11451 2.01115 2.17820 2.09383 1.94403 1.94407 1.83592 1.91034 1.91409 1.91408 1.82905 -2.47574 -0.10916 -1.68964 2.43563 0.41974 2.77066 0.66058 -1.59274 3.12790 1.02370 -1.04869 3.12896 -1.03768 1.01252 -3.14050 -0.00006 1.06941 -1.06884 -3.14131 -3.09088 -0.98867 1.05292 0.84107 2.94328 -1.29832 2.93915 0.85443 -1.21958 -0.99252 -3.07724 1.13193 3.13998 -1.02918 1.02703 -1.02331 1.09072 -3.13625 1.02229 3.13631 -1.09066 -3.11947 1.07983 -0.95355 1.02633 -1.05755 -3.09093 -0.99976 -3.08364 1.16616 -3.13328 -1.03563 1.05096 1.02039 3.11804 -1.07855 -1.00280 1.09485 -3.10174 -3.11881 -1.01027 1.09168 -1.05314 1.05539 -3.12585 0.98924 3.09778 -1.08346 3.10799 -0.03632 0.99778 -2.14653 -1.06592 2.07295 3.13755 -0.00440 -0.00140 3.13983 -3.13813 0.00539 0.00076 -3.13890 0.00090 3.14134 -3.14034 0.00010 0.00038 -3.14043 3.14001 -0.00080 3.14077 0.00027 0.00030 -3.14020 -3.14129 -0.00089 -0.00050 3.13990 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00017 -0.00020 -0.00019 -0.00013 -0.00013 -0.00015 -0.00012 -0.00012 -0.00014 -0.00012 -0.00013 -0.00014 -0.00026 -0.00028 -0.00024 -0.00023 -0.00025 -0.00021 -0.00025 -0.00027 -0.00023 -0.00006 -0.00006 -0.00010 -0.00007 -0.00008 -0.00012 -0.00004 -0.00005 -0.00009 -0.00032 -0.00037 -0.00032 -0.00037 -0.00036 -0.00041 -0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00008 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 4.69391 3.53248 3.52077 3.05650 3.07275 2.76913 2.76485 2.65698 2.76604 1.89683 2.78739 2.77747 1.94443 2.91963 2.91181 2.09264 2.09950 2.89415 2.09205 2.09206 2.09398 2.11288 2.10602 2.10549 2.90684 2.09156 2.10757 2.87000 2.10670 2.10711 2.08981 2.09857 2.68422 2.66666 2.65609 2.07438 2.67447 2.06595 2.68018 2.06776 2.67511 2.06796 2.09340 2.09335 2.07870 1.63536 1.68839 2.03964 1.86179 1.87346 1.88397 2.07255 1.96053 2.04791 1.86758 2.04820 1.97565 1.97502 1.95892 1.92767 1.90904 1.89700 1.90551 1.86310 1.95725 1.92291 1.92469 1.89589 1.89411 1.86638 1.94033 1.88467 1.95407 1.91553 1.90773 1.85947 1.87825 1.91993 1.92008 1.93036 1.93225 1.88332 1.89574 1.88978 1.98751 1.92010 1.90334 1.86689 1.91436 1.91434 1.91334 1.92486 1.92527 1.87123 1.95645 1.87227 1.86246 1.95889 1.92521 1.88426 2.08640 2.12558 2.07119 2.11233 2.09376 2.07709 2.11256 2.07092 2.09970 2.08982 2.12179 2.07157 2.08662 2.08203 2.11453 2.01114 2.17822 2.09383 1.94402 1.94406 1.83592 1.91035 1.91410 1.91409 1.82922 -2.47571 -0.10900 -1.68939 2.43589 0.42003 2.77016 0.66005 -1.59326 3.12774 1.02353 -1.04886 3.12909 -1.03755 1.01266 -3.14057 -0.00013 1.06950 -1.06876 -3.14123 -3.09123 -0.98902 1.05258 0.84092 2.94313 -1.29845 2.93930 0.85459 -1.21940 -0.99258 -3.07729 1.13190 3.13981 -1.02938 1.02684 -1.02348 1.09052 -3.13645 1.02212 3.13611 -1.09085 -3.11960 1.07970 -0.95370 1.02621 -1.05767 -3.09107 -0.99988 -3.08377 1.16602 -3.13354 -1.03591 1.05072 1.02016 3.11779 -1.07876 -1.00304 1.09458 -3.10196 -3.11886 -1.01033 1.09158 -1.05321 1.05531 -3.12596 0.98920 3.09773 -1.08355 3.10767 -0.03669 0.99746 -2.14690 -1.06629 2.07254 3.13750 -0.00446 -0.00141 3.13982 -3.13809 0.00547 0.00075 -3.13887 0.00091 3.14133 -3.14032 0.00010 0.00039 -3.14041 3.13999 -0.00081 3.14077 0.00027 0.00031 -3.14019 -3.14130 -0.00091 -0.00051 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002564 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.429815e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 2 15 5 6 7 12 14 21 22 45 11 13 31 10 11 23 24 12 25 26 27 28 29 30 15 32 33 16 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42 43 44 2.484 1.8693 1.8632 1.6174 1.626 1.4653 1.4631 1.406 1.4637 1.0038 1.475 1.4698 1.0289 1.545 1.5409 1.1074 1.111 1.5315 1.1071 1.1071 1.1081 1.1181 1.1145 1.1142 1.5382 1.1068 1.1153 1.5188 1.1148 1.115 1.1059 1.1105 1.4204 1.4111 1.4055 1.0977 1.4153 1.0933 1.4183 1.0942 1.4156 1.0943 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 1 5 5 6 12 21 2 11 11 13 10 10 10 11 11 23 9 9 9 12 12 25 8 8 8 9 9 27 3 3 3 10 10 29 8 8 8 15 15 32 3 3 3 16 16 34 1 1 1 13 13 36 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 4 4 4 42 42 43 1 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 6 7 6 7 7 14 22 45 13 31 31 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 42 43 44 43 44 44 93.6981 96.7448 116.8569 106.672 107.3463 107.9401 118.7477 112.334 117.3371 107.0057 117.3575 113.1987 113.1633 112.2372 110.4482 109.3799 108.6902 109.1782 106.7474 112.1431 110.1751 110.2765 108.627 108.5229 106.9352 111.1738 107.9828 111.9606 109.7517 109.3043 106.5394 107.6162 110.0058 110.0136 110.5998 110.7094 107.9051 108.6184 108.2773 113.8772 110.0135 109.0508 106.9646 109.6861 109.6838 109.628 110.2853 110.3092 107.2126 112.0956 107.2733 106.7098 112.2371 110.3059 107.962 119.542 121.7871 118.6708 121.028 119.963 119.009 121.0408 118.6553 120.3038 119.7378 121.5702 118.6919 119.5549 119.2924 121.1527 115.2304 124.8019 119.9677 111.3847 111.3867 105.1904 109.4546 109.6693 109.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 2 2 2 1 6 7 14 14 14 12 12 12 22 22 21 21 21 13 13 13 31 31 31 11 11 11 31 31 31 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 32 32 32 33 33 33 3 3 34 34 35 35 14 14 18 18 14 14 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 15 15 15 5 5 5 12 12 12 14 14 14 21 21 22 22 22 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 7 13 36 37 45 45 45 10 29 30 16 34 35 19 20 42 43 44 9 27 28 9 27 28 15 32 33 15 32 33 12 25 26 12 25 26 12 25 26 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 1 36 37 1 36 37 1 36 37 17 18 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 4 20 4 20 4 19 4 104.7968 -141.8493 -6.2542 -96.8092 139.5513 24.0495 158.7474 37.8482 -91.2571 179.2153 58.6538 -60.0856 179.2762 -59.4548 58.0131 -179.9373 -0.0032 61.273 -61.2403 -179.9838 -177.0942 -56.6464 60.328 48.1896 168.6374 -74.3882 168.4011 48.9555 -69.8767 -56.8673 -176.313 64.8548 179.9075 -58.9677 58.8448 -58.6311 62.4936 -179.6939 58.5727 179.6975 -62.4901 -178.7327 61.8698 -54.6344 58.8044 -60.5931 -177.0973 -57.2822 -176.6797 66.8161 -179.524 -59.3375 60.2157 58.4639 178.6505 -61.7964 -57.456 62.7306 -177.7163 -178.6944 -57.8843 62.5485 -60.3407 60.4694 -179.0978 56.6796 177.4896 -62.0776 178.0749 -2.0811 57.1687 -122.9873 -61.0729 118.7711 179.7685 -0.2519 -0.0804 179.8992 -179.8018 0.3088 0.0435 -179.8458 0.0515 179.9853 -179.9283 0.0055 0.0215 -179.9334 179.909 -0.0459 179.9528 0.0152 0.0171 -179.9205 -179.9825 -0.0513 -0.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2834999999998 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0.000000 16.574357 17.370066 7.064259 1.463712 16.801070 18.982310 16.626457 12.871852 10.656641 9.116558 11.426557 8.529362 13.829112 6.640279 15.224211 5.144699 4.892282 4.303761 3.724263 2.889406 2.451413 0.000000 6.666031 7.704392 4.140910 10.522696 8.094991 9.216345 6.857670 2.719398 1.107375 2.192881 2.166595 2.802196 4.097625 5.153757 4.910478 6.482883 7.671132 6.804538 8.916822 8.186387 9.145833 11.047847 0.000000 6.793240 7.255452 4.119084 10.504019 7.523313 8.784604 6.173321 2.716530 1.111007 2.181863 2.175628 2.786584 4.127044 5.125497 5.029236 6.458262 7.633889 6.797967 8.883915 8.180007 9.126594 11.040505 1.780350 0.000000 7.973739 9.056318 2.634538 8.521443 8.945051 10.656563 8.389427 4.179541 2.189159 1.107065 2.808158 2.157375 5.227435 4.013570 6.490950 4.918766 6.287628 4.794503 7.309339 6.070755 7.218085 8.839067 2.552180 3.102511 0.000000 8.067066 8.664176 2.624615 8.518674 8.418900 10.271519 7.827153 4.167641 2.190461 1.107072 2.808762 2.156025 5.239102 3.997649 6.568575 4.907747 6.262109 4.807742 7.289361 6.083631 7.214500 8.849870 3.109933 2.539502 1.779104 0.000000 5.395304 6.682279 5.133643 11.063229 6.627297 8.258523 6.271822 2.100643 2.180857 2.824282 1.108084 4.240202 2.741288 6.491678 4.061131 7.503841 8.866689 7.350679 9.912557 8.580635 9.787105 11.269682 2.503492 3.094124 2.617495 3.181878 0.000000 5.608005 6.221479 5.061195 10.968722 5.952290 7.838545 5.587223 2.158531 2.182537 2.763640 1.118087 4.197386 2.834888 6.425266 4.272818 7.424431 8.781924 7.270013 9.822034 8.494411 9.696017 11.176646 3.091380 2.553529 3.090897 2.547904 1.784195 0.000000 9.316283 9.809080 2.122875 8.254382 9.954110 11.340853 8.684149 5.185226 2.809520 2.188296 4.241559 1.114462 6.576742 2.688120 7.561265 4.091584 5.137886 4.732943 6.437518 6.125250 6.858986 8.982844 3.153332 2.581984 3.092383 2.522668 4.798489 4.425943 0.000000 9.245452 10.172545 2.122758 8.241975 10.417270 11.706696 9.212189 5.205770 2.818116 2.189480 4.248930 1.114180 6.577155 2.699430 7.504911 4.090704 5.155940 4.704314 6.446205 6.097004 6.847650 8.956503 2.610354 3.154703 2.519471 3.091944 4.445690 4.768634 1.801924 0.000000 4.439014 4.902765 6.407768 12.765945 5.423337 6.413987 3.939439 1.028943 2.661863 4.123283 2.104776 5.110446 2.099680 7.518500 2.666183 8.814718 10.038904 9.013989 11.262527 10.361040 11.410180 13.180812 2.929568 2.453413 4.666769 4.373498 2.983107 2.593221 5.032931 5.305033 0.000000 3.027247 4.649572 7.532370 13.463611 4.694721 6.134351 4.699123 2.098944 4.114032 5.149845 2.690003 6.529916 1.106808 8.870446 2.180963 9.928270 11.285934 9.765013 12.345833 10.969894 12.203940 13.604988 4.284268 4.643938 5.064634 5.361713 2.447809 3.058008 6.903058 6.680421 2.986523 0.000000 2.982204 3.542309 7.800172 13.764798 3.383254 5.145718 3.358871 2.175099 4.329350 5.413721 2.931195 6.773275 1.115276 9.122371 2.174856 10.201042 11.543948 10.068128 12.617926 11.280814 12.499887 13.923173 4.803976 4.476899 5.636633 5.349369 3.277413 2.812536 6.895895 7.132483 2.554422 1.785836 0.000000 11.723101 12.232986 2.117111 6.218947 12.276339 13.772189 11.099939 7.588423 5.138144 4.079825 6.512214 2.689010 8.947076 1.114821 9.989725 2.173348 2.829945 3.303489 4.166960 4.511591 4.854748 7.182477 5.375953 5.038272 4.596680 4.215832 6.887941 6.593065 2.460865 3.065838 7.489378 9.169843 9.234016 0.000000 11.667244 12.524024 2.116568 6.217900 12.657277 14.071825 11.511784 7.599568 5.137514 4.080959 6.518107 2.676827 8.948081 1.115038 9.944234 2.173817 2.856994 3.279862 4.183995 4.493078 4.852768 7.170542 5.067525 5.343502 4.240297 4.583644 6.652511 6.831847 3.029184 2.460111 7.667746 9.007785 9.414310 1.794945 0.000000 2.438228 4.099217 8.695102 14.989435 5.123467 5.297835 3.972648 2.712440 4.948543 6.368374 4.052378 7.419648 2.208324 9.829346 1.105872 11.106289 12.349395 11.234008 13.557414 12.550758 13.652163 15.326669 4.706521 5.161365 6.496679 6.821031 4.169342 4.747508 7.591210 7.310092 2.995055 2.556314 3.114692 9.985386 9.768882 0.000000 2.433386 2.824476 8.869889 15.202833 3.980943 4.164104 2.249854 2.722701 5.072548 6.527358 4.166058 7.576186 2.187487 9.997907 1.110519 11.291777 12.525856 11.441256 13.746191 12.766777 13.859296 15.554028 5.131521 4.951339 6.900261 6.754528 4.662872 4.543323 7.523884 7.669315 2.506464 3.103780 2.530058 9.983274 10.087221 1.792669 0.000000 14.274181 14.928561 4.160257 4.547175 14.949558 16.476918 13.826682 10.156916 7.670982 6.494660 9.023434 5.123252 11.499883 2.742629 12.551559 2.186339 1.097714 3.433949 2.162628 3.920277 3.432153 5.851411 7.755782 7.706823 6.709735 6.671530 9.222971 9.140593 5.146981 5.185470 10.136970 11.604647 11.838925 2.751109 2.802228 12.455941 12.614287 0.000000 11.730258 12.552940 2.347329 4.672713 12.169636 14.168612 11.783510 7.919469 5.691498 4.148981 6.491980 3.746475 8.944477 2.755456 10.296812 2.160121 3.422406 1.093254 3.915352 2.181657 3.440205 4.970198 6.130815 6.138549 3.925752 3.961388 6.410229 6.335731 4.380597 4.333613 8.228507 8.798686 9.116562 3.550582 3.513338 10.391866 10.606609 4.332523 0.000000 16.192920 16.884055 5.890634 2.562011 16.711201 18.465948 15.863142 12.133417 9.664411 8.308185 10.867551 7.140990 13.382397 4.726024 14.559540 3.459393 2.187059 3.916189 1.094211 3.435976 2.167717 4.022333 9.844053 9.804392 8.344547 8.317262 10.947697 10.854697 7.300884 7.318669 12.209909 13.380248 13.643188 4.929072 4.955303 14.516943 14.699714 2.510896 5.009424 0.000000 13.987545 14.811022 4.777706 2.792707 14.263283 16.425228 14.104769 10.320260 8.170962 6.626123 8.865064 6.219343 11.248419 4.730857 12.653929 3.442969 3.916793 2.171644 3.453276 1.094322 2.191870 2.587836 8.611747 8.615985 6.313578 6.340255 8.696755 8.612210 6.775552 6.735084 10.666540 11.020628 11.347019 5.414656 5.388106 12.777082 13.004916 5.014494 2.502345 4.347723 0.000000 16.189546 16.871528 6.921087 2.133566 16.219450 18.474355 16.135461 12.540388 10.394430 8.855167 11.088127 8.374689 13.451339 6.636442 14.880923 5.195548 5.121966 4.227559 4.093545 2.875057 2.775291 1.107781 10.888282 10.737637 8.632375 8.461695 10.976841 10.737867 8.776654 8.928111 12.831498 13.256835 13.461908 7.105790 7.313850 15.060624 15.185675 6.121646 4.762619 4.519927 2.380829 0.000000 16.175661 17.110337 6.931807 2.133572 16.542449 18.725153 16.444142 12.567941 10.410210 8.874044 11.114839 8.379438 13.477495 6.635306 14.872512 5.195627 5.122645 4.227317 4.094036 2.874669 2.775078 1.107757 10.750928 10.897504 8.469809 8.674547 10.856453 10.913881 8.958105 8.741835 12.954290 13.173273 13.615053 7.324695 7.082499 14.936855 15.274108 6.122897 4.762889 4.520985 2.380728 1.808794 0.000000 17.668899 18.458092 8.130794 2.048469 17.869775 20.069158 17.711923 13.971501 11.749628 10.211000 12.526451 9.594933 14.927060 7.637124 16.323968 6.125775 5.716726 5.370946 4.433304 3.962595 3.329735 1.100000 12.131393 12.121617 9.934713 9.942441 12.365882 12.270597 10.024812 10.001452 14.275590 14.697301 15.014249 8.139117 8.130577 16.424253 16.652567 6.595624 6.066830 4.490877 3.681576 1.804852 1.804824 0.000000 4.173154 2.360682 11.709203 17.384677 1.003753 2.815782 3.231471 6.279130 8.405593 9.440825 7.131923 10.735866 5.162442 12.993921 4.997957 14.019743 15.333081 13.828865 16.358925 14.954612 16.184179 17.439765 8.945518 8.250379 9.775667 9.131720 7.536404 6.732269 10.641261 11.214303 6.211871 5.682182 4.291960 12.934940 13.412502 6.037206 4.776040 15.626621 12.875268 17.371080 14.929296 16.816547 17.220022 18.497947 0.000000 0.7446637 0.0349198 0.0344616 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= 247 247 247 247 247 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 85607 LenC2= 11174 LenP2D= 33725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.07D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1771.84215534342 -1768.53403392260 3.308121420813 -1772.13743771368 -3.603403791078 -1771.96476741467 0.172670299012 -1772.55754088190 -0.592773467225 -1772.56070184090 -0.003160959007 -1772.56788864678 -0.007186805880 -1772.56830570462 -0.000417057837 -1772.56854205166 -0.000236347041 -1772.56856473927 -0.000022687606 -1772.56856677486 -0.000002035594 -1772.56850071165 0.000066063208 -1772.56850203307 -0.000001321416 -1772.56850168236 0.000000350713 -1772.56850213655 -0.000000454191 -1772.56850214903 -0.000000012487 -1772.56850215014 -0.000000001106 -1772.56850215025 -0.000000000115 -1772.56850215024 0.000000000012 -1772.56850215 19 1.768172469558e+03 -8.021761620187e+03 2.556811233610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03041942e+00 2.66212944e-01 -1.42535162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 8 8 8 8 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 1 1 1 1 0.000247002 0.011067738 -0.091806325 0.099680103 0.039439671 -0.048613089 0.001954785 0.003222898 -0.000188451 0.011792206 0.002093635 0.002886261 0.059568866 0.015414437 0.019290479 -0.172818395 0.132650541 0.014075541 -0.004407954 -0.199215656 0.090140029 0.001556426 0.018883441 -0.001027875 -0.002317418 0.004700832 -0.004003958 -0.001526860 -0.004919649 0.000998995 -0.005507080 -0.010864576 -0.008231568 0.002962210 0.016743793 0.000379763 0.012244062 -0.006437255 0.001539630 -0.003817701 0.007756329 -0.000383039 0.014175645 -0.016309736 0.000068967 -0.002189001 -0.009195845 0.001149028 -0.000731178 -0.005148152 0.000668877 -0.009832539 0.003016220 -0.004424184 -0.001102218 0.000000331 -0.000527119 0.001037706 0.003196241 -0.000665165 0.008353940 -0.008903847 0.004350256 0.011767358 -0.005024622 0.004598817 -0.001060488 0.002553009 0.000209736 -0.000789766 0.000432141 0.002824115 -0.000092445 -0.003253958 -0.000921341 0.000306371 -0.003465761 0.000626109 -0.000701804 -0.002872428 0.002360370 -0.000107002 0.001036143 0.003467415 -0.004869714 -0.004861030 0.003355168 -0.004159149 -0.004766807 -0.004306535 -0.000311811 -0.004108899 0.002922323 -0.001043410 -0.005847930 0.001315894 -0.000982280 -0.001516967 -0.003110607 0.003641899 -0.005425607 0.001846923 0.001276024 -0.006028547 -0.002027350 -0.001444316 0.004921782 0.003863052 -0.001633885 0.004737964 0.000424195 -0.000275057 -0.005030963 0.001463655 0.000231646 -0.001303595 0.000934967 0.004367694 0.000137447 0.001368131 0.000101404 0.006709055 -0.001707589 -0.004921811 0.007753653 0.002319516 -0.002123514 0.005208652 -0.007667438 0.000237440 0.008111042 -0.002043709 -0.006735991 0.014714835 0.012207125 0.199215656 0.030511568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1772.68334870005 -1772.68338621088 -0.000037510838 -1772.68224937577 0.001136835111 -1772.68337075002 -0.001121374251 -1772.68338635657 -0.000015606545 -1772.68338668498 -0.000000328410 -1772.68338665516 0.000000029817 -1772.68338671934 -0.000000064177 -1772.68338678664 -0.000000067305 -1772.68338680705 -0.000000020406 -1772.68338681369 -0.000000006641 -1772.68338681438 -0.000000000692 -1772.68338681477 -0.000000000387 -1772.68338681487 -0.000000000105 -1772.68338681483 0.000000000048 -1772.68338681480 0.000000000030 -1772.68338681 16 1.765816243156e+03 -7.854466246045e+03 2.475186811320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.313865 -88.124300 -18.813202 -18.804180 -18.803175 -18.789331 -18.767562 -14.013059 -9.960080 -9.950636 -9.949988 -9.949264 -9.947892 -9.944119 -9.939820 -9.911582 -9.908688 -9.905412 -9.904968 -9.902798 -9.900768 -9.899596 -7.904494 -7.722878 -5.924606 -5.923641 -5.920490 -5.747612 -5.742286 -5.730945 -1.008706 -0.964334 -0.939154 -0.927195 -0.912459 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0.252812 0.266890 0.280474 0.285824 0.289887 0.292820 0.296406 0.298579 0.303586 0.307819 0.313190 0.329840 0.337777 0.340815 0.343122 0.349639 0.352270 0.363365 0.368055 0.370376 0.384800 0.392780 0.398952 0.401681 0.407545 0.415221 0.422154 0.425532 0.431453 0.438465 0.444013 0.448141 0.453741 0.470653 0.472078 0.475982 0.480631 0.496956 0.507401 0.512014 0.516393 0.527551 0.538964 0.543280 0.584013 0.585445 0.592969 0.609001 0.613648 0.625922 0.640754 0.655963 0.663497 0.671950 0.696746 0.706894 0.728519 0.739778 0.741248 0.746162 0.754754 0.775794 0.784377 0.785160 0.792273 0.814017 0.825462 0.841557 0.861322 0.874925 0.880825 0.892558 0.901367 0.916595 0.924115 0.940132 0.953002 0.959203 0.968831 0.974081 0.979313 0.993074 1.006374 1.030469 1.033334 1.044131 1.048683 1.051673 1.073978 1.075031 1.097326 1.113559 1.123612 1.129506 1.133413 1.140459 1.153532 1.167427 1.178187 1.187716 1.208812 1.230808 1.276023 1.295675 1.316249 1.345152 1.356044 1.409435 1.477123 1.514153 1.542118 1.782291 1.786942 4.975552 5.018158 5.026312 5.102173 5.124430 5.165729 7.092252 7.332803 22.311361 22.472067 22.512806 22.513677 22.530096 22.556610 22.580396 22.583655 22.600257 22.625528 22.648399 22.665269 22.718272 22.786411 31.477731 41.330715 41.361248 41.421178 41.541694 41.560178 191.283184 191.560063 121.098372 121.096428 29.119439 29.118741 29.118583 29.116577 29.117738 22.048620 15.957208 15.958334 15.959139 15.958373 15.956156 15.958746 15.959005 15.957789 15.954994 15.955197 15.957223 15.954706 15.954594 15.954583 18.407273 18.395851 17.469587 17.475548 17.478750 17.455517 17.461836 17.477609 2.614464 2.538824 2.470459 2.781298 2.889946 1.759467 1.535757 1.623444 1.583499 1.667805 1.596356 1.849370 2.103963 2.079503 2.172937 1.753078 1.426774 1.679155 1.558302 1.306594 1.562870 2.278101 1.378113 1.187024 1.510632 1.286033 1.192112 1.511657 2.469063 1.623488 1.080651 1.388574 1.157792 1.462652 1.272207 1.067181 1.268848 2.098506 1.301855 1.365898 1.392994 1.482706 1.360250 1.158449 1.289762 1.530362 1.330407 1.549075 1.621165 1.072251 2.215245 2.326009 2.063816 2.271500 2.274414 2.030310 1.551350 2.474463 1.929527 1.207362 2.081194 1.715160 1.673583 2.858028 3.269034 3.217509 1.385713 1.591065 2.373708 2.696165 1.568589 1.731077 1.874044 1.207651 1.085671 1.147361 1.429526 1.206448 1.312228 1.687759 1.317033 1.308875 1.440767 1.195508 1.218344 1.266227 1.302357 1.185714 1.400243 1.349864 1.417618 1.301190 1.431682 1.183121 1.312151 1.484010 1.494187 1.350116 1.407499 1.484722 1.307110 1.685581 1.634291 1.580152 1.483054 1.484365 1.121602 1.699543 1.441190 1.040140 1.262339 1.394408 1.671358 1.159702 1.841062 1.470724 1.328671 2.085367 1.794318 1.780407 1.392030 1.659636 1.727237 1.350527 1.478819 2.240101 2.208250 1.660538 1.568160 2.519852 1.768593 2.137737 2.156631 1.933155 1.936445 1.933143 1.495596 2.302025 2.433298 2.477313 2.137259 2.239776 2.339616 2.178030 2.551013 2.602707 1.629284 2.167103 2.172649 1.860678 2.289447 2.346476 2.616125 2.258761 2.418913 2.459385 2.525283 2.614520 3.128820 2.865096 2.563895 1.950803 2.344783 2.632191 2.623038 2.350792 2.598239 2.690916 2.467484 2.520663 2.887951 2.769468 2.742898 2.424089 2.774941 2.969990 2.871495 2.910798 2.807200 2.952094 2.821196 2.721204 2.860961 2.751743 2.904169 2.979936 2.854125 2.590134 3.026576 3.007208 2.905375 2.773807 2.716970 2.738223 2.586253 2.911451 2.864498 2.668759 2.701619 2.675987 2.829469 2.924600 2.758113 2.679150 2.818868 2.557359 2.688465 2.666765 3.120465 2.842881 3.318014 3.859580 2.800824 3.286853 4.159223 2.918272 3.051037 2.985332 4.627505 3.616752 5.297322 5.182589 13.812612 13.847226 13.884175 13.838790 13.872484 13.851049 29.590014 29.678275 57.407462 57.407754 57.406070 57.394042 57.410582 57.402694 57.406279 57.399675 57.386297 57.392651 57.382055 57.380208 57.397322 57.382267 80.072906 105.861941 105.858526 105.854692 105.845718 105.841712 495.026672 495.139338 1.765816243156D+03 PT15499.900S 2017-11-11T02:36:16.000+01:00 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O 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 H H H H 0.194764 0.967595 -0.279163 -0.261703 -0.627548 -0.513296 -0.482623 -0.280836 -0.393005 -0.387589 -0.384167 -0.271109 -0.311875 -0.367392 -0.735499 0.399482 -0.385974 -0.385213 -0.370333 -0.363301 0.325076 -0.540956 0.216443 0.185847 0.209367 0.213811 0.214875 0.192724 0.188752 0.194778 0.244654 0.219431 0.274285 0.198944 0.200656 0.303423 0.297965 0.232935 0.271181 0.254744 0.243938 0.221930 0.221457 0.242303 0.410222 0.00000 -18.78933 -18.76756 -14.01306 -9.96008 -9.95064 -9.94999 -9.94926 -9.94789 -9.94412 -9.93982 -9.91158 -9.90869 -9.90541 -9.90497 -9.90280 -9.90077 -9.89960 -7.90449 -7.72288 -5.92461 -5.92364 -5.92049 -5.74761 -5.74229 -5.73094 -1.00871 -0.96433 -0.93915 -0.92720 -0.91246 -0.84998 -0.77477 -0.74936 -0.72916 -0.69997 -0.67596 -0.67170 -0.65021 -0.63645 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74118 1.22714 0.98021 1.00674 1.10465 0.89651 1.79695 1.80636 1.78752 0.21154 0.20999 0.21487 0.67382 0.79696 0.52097 0.57302 0.79210 0.55898 0.74119 1.22716 0.97954 1.00510 1.18934 0.57758 1.79508 1.79346 1.79877 0.20860 0.21039 0.21035 0.68135 0.64126 0.70082 0.26718 0.41679 0.58635 1.13238 0.85938 0.94197 0.92251 0.94376 1.11557 1.35425 0.17094 0.37731 0.47149 1.13233 0.85936 0.94533 0.90153 1.09651 1.02357 1.30842 0.32108 0.20215 0.47783 1.13269 0.85915 0.96926 0.96280 1.20149 0.97682 1.14753 0.50219 0.38614 0.42090 1.13291 0.85884 0.98830 1.01370 0.83326 1.22080 1.18865 0.28303 0.49283 0.48260 1.13290 0.85887 0.98502 1.01385 1.10614 1.05208 1.08807 0.42741 0.40220 0.43693 1.15931 0.83109 0.83101 0.74330 0.91240 1.02088 1.11799 0.08557 0.25222 0.32387 1.17428 0.81424 0.72285 0.62464 0.85784 0.87932 0.92394 0.08092 0.13773 0.17131 1.17427 0.81423 0.72456 0.61779 0.85304 0.88197 0.93379 0.06024 0.12507 0.20201 1.17434 0.81426 0.73266 0.62240 0.79103 0.89010 0.94488 0.02364 0.12523 0.24316 1.17443 0.81416 0.74437 0.60610 0.74463 0.88300 0.95099 0.00214 0.12377 0.20565 1.17434 0.81428 0.73438 0.59681 0.81263 0.86901 0.94731 -0.00826 0.11236 0.21159 1.17438 0.81413 0.74142 0.65193 0.80052 0.84611 0.95244 0.05485 0.12744 0.18682 1.17435 0.81412 0.71672 0.83111 0.80768 0.88071 0.95243 0.10476 0.18404 0.30112 1.17436 0.81402 0.75238 0.41495 0.89254 0.91071 0.79347 -0.14634 -0.19296 0.20758 1.17438 0.81409 0.74972 0.54432 0.91180 0.93068 0.77272 0.00894 0.19356 0.25111 1.17438 0.81398 0.74915 0.58500 0.94002 0.91448 0.75620 0.14025 0.10751 0.23553 1.17435 0.81410 0.74900 0.54198 0.93917 0.89898 0.78862 0.13206 0.07282 0.24646 1.17432 0.81412 0.74559 0.52363 0.90091 0.93097 0.80425 -0.00192 0.16236 0.28643 1.17448 0.81404 0.77633 0.31849 0.79340 0.91912 0.81373 -0.00400 -0.11878 0.19472 1.17435 0.81432 0.74812 0.68577 0.97458 0.70105 0.95937 0.23255 0.06137 0.18684 0.51185 0.27110 0.51265 0.30280 0.51141 0.27699 0.51133 0.27654 0.51449 0.26508 0.51133 0.28801 0.51467 0.30113 0.51465 0.29735 0.50156 0.22844 0.51326 0.26544 0.50864 0.26255 0.51239 0.28678 0.51217 0.28756 0.50247 0.19768 0.49605 0.19751 0.51614 0.25694 0.51213 0.21442 0.51197 0.23952 0.51584 0.24659 0.51175 0.26806 0.51177 0.26815 0.51320 0.24334 0.47336 0.14734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O 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 H H H H 0.100514 0.969696 -0.289575 -0.268110 -0.558964 -0.494928 -0.503473 -0.277634 -0.387059 -0.386962 -0.361714 -0.249229 -0.264470 -0.350042 -0.767046 0.379285 -0.351318 -0.416497 -0.357561 -0.340653 0.318463 -0.538324 0.217044 0.184553 0.211595 0.212129 0.220433 0.200663 0.184209 0.188006 0.270004 0.221293 0.228802 0.200834 0.200264 0.299849 0.306438 0.226922 0.273447 0.248510 0.237573 0.220196 0.220077 0.243459 0.379301 0.00000 1.49857477e+00 1.70132518e-01 -2.37072902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8090 0.4324 -0.6026 3.8805 -209.0091 -132.8595 -147.7954 5.0312 0.4045 3.1608 -45.7877 30.3618 15.4259 5.0312 0.4045 3.1608 985.5217 -36.4014 0.6963 194.6314 155.6630 -15.8474 72.8942 4.1627 13.8672 -57.5933 -42984.0991 -1280.5318 -730.8838 1000.6106 -106.9286 613.2521 -2.8116 -98.0600 10.3178 -5375.2090 -6063.2446 -309.7603 368.6066 -100.9601 31.1937 0 -1772.6833868 2.518E-9 5.597E-6 -34.0420579,22.5732802,11.4687776,3.740572,0.3007585,2.3499844 C01 [X(C14H23N1O5S2)] 1.4985748 0.1701325 -0.2370729 @ 0.000007942 0.000005681 0.000019890 0.000021124 0.000008708 -0.000013588 0.000004579 0.000016846 -0.000005242 0.000007756 -0.000005915 0.000001683 0.000001468 -0.000006243 -0.000010159 -0.000018441 0.000005413 0.000014054 0.000002506 -0.000003563 0.000002658 -0.000000573 -0.000007985 -0.000002494 -0.000002036 -0.000001294 0.000000769 0.000006401 0.000002274 0.000000726 0.000005288 0.000007937 0.000001346 -0.000016712 -0.000010657 0.000000399 -0.000010288 0.000008919 0.000001979 0.000011039 -0.000011652 0.000002202 -0.000007494 0.000012491 -0.000000936 -0.000005741 0.000000512 -0.000000528 -0.000000762 -0.000002847 -0.000002456 0.000000702 -0.000004627 -0.000002193 0.000000404 -0.000002445 -0.000002846 0.000004759 -0.000002660 0.000000486 -0.000012853 -0.000003675 -0.000002647 0.000002099 0.000004152 -0.000002399 -0.000001128 0.000002015 -0.000001567 -0.000000051 0.000000822 -0.000000662 -0.000000730 0.000000145 0.000000064 -0.000001006 -0.000000471 0.000000007 0.000000064 0.000001744 0.000000729 -0.000000579 -0.000000534 0.000000570 0.000002504 0.000000620 -0.000002446 -0.000000238 0.000001626 -0.000000743 -0.000000970 0.000002349 0.000001734 0.000002218 0.000002019 0.000002458 0.000002684 0.000000737 0.000002045 -0.000001595 -0.000002178 -0.000003393 -0.000001466 0.000001228 -0.000002702 0.000002099 -0.000000161 0.000001111 -0.000000117 0.000001077 -0.000000141 -0.000000406 -0.000002243 -0.000002657 -0.000000300 -0.000001259 0.000000416 -0.000001454 -0.000003424 -0.000002520 -0.000001237 -0.000003754 0.000000615 0.000002074 -0.000004957 -0.000000290 0.000001141 -0.000003224 0.000001691 0.000001034 -0.000003490 -0.000000452 -0.000003709 0.000001941 0.000005430 326.2834999999998 AuxInfo=1/0/N:22,9,10,17,18,19,20,11,13,12,15,14,16,21,8,4,3,1;5,6,7,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,18.1;2.1,3.1,4.3/rA:45S1S3OOOO1O1NCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s8s9;s3s10;s8;s3;s1s13;s14;s16;s16;s17;s18;s4s19s20;s4;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210339 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H23NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2834999999998 0 1 AuxInfo=1/0/N:22,9,10,17,18,19,20,11,13,12,15,14,16,21,8,4,3,1;5,6,7,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,18.1;2.1,3.1,4.3/rA:45S1S3OOOO1O1NCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s8s9;s3s10;s8;s3;s1s13;s14;s16;s16;s17;s18;s4s19s20;s4;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24740.inp" -scrdir="/scratch/" chk=000210339-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 000210339 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 32 32 16 16 16 16 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000043 0.092503 0.025521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.7798033332 282 644 282 93 93 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2834999999998 AuxInfo=1/0/N:22,9,10,17,18,19,20,11,13,12,15,14,16,21,8,4,3,1;5,6,7,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,18.1;2.1,3.1,4.3/rA:45S1S3OOOO1O1NCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s8s9;s3s10;s8;s3;s1s13;s14;s16;s16;s17;s18;s4s19s20;s4;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484027 0.000000 10.303512 11.068123 0.000000 16.401309 17.163823 6.448145 0.000000 3.275499 1.863164 10.977512 16.734756 0.000000 3.523719 1.617425 12.659483 18.774318 2.807915 0.000000 3.336464 1.626040 10.141915 16.314790 2.825198 2.791036 0.000000 4.136565 5.047538 6.254313 12.536598 5.401506 6.600484 4.386440 0.000000 6.607212 7.416115 3.812541 10.199745 7.599550 8.982005 6.536695 2.488326 0.000000 7.887784 8.706786 2.418908 8.693479 8.661437 10.303292 7.871348 3.864798 1.544997 0.000000 5.337225 6.256587 4.980461 11.136727 6.279151 7.853987 5.613822 1.475008 1.540866 2.561864 0.000000 9.152527 9.900799 1.465329 7.889078 9.984980 11.466750 8.919661 5.040887 2.552709 1.531525 3.925836 0.000000 2.832633 3.976983 7.493572 13.609408 4.213404 5.530093 3.745883 1.469761 3.852621 5.074751 2.515619 6.379452 0.000000 11.569114 12.283902 1.463065 5.761396 12.281690 13.852643 11.262614 7.467562 4.981308 3.753255 6.290992 2.432511 8.780600 0.000000 1.869320 3.203707 8.682647 14.938510 4.078970 4.573801 3.092073 2.443364 4.903921 6.291080 3.813837 7.449725 1.538249 9.880777 0.000000 12.735905 13.472222 2.438078 4.243969 13.322717 15.062571 12.508323 8.691609 6.238713 4.851679 7.409575 3.763863 9.924761 1.518753 11.119048 0.000000 14.055241 14.753593 3.765938 3.685342 14.651935 16.330174 13.728089 9.975160 7.497267 6.180821 8.742040 4.962220 11.251354 2.539995 12.397251 1.420430 0.000000 12.671956 13.461074 2.761092 3.767652 13.134279 15.072051 12.620314 8.771236 6.439978 4.926877 7.381387 4.225895 9.869176 2.560434 11.177402 1.411140 2.435628 0.000000 15.182837 15.897590 4.895889 2.385036 15.690079 17.488313 14.916460 11.149857 8.698096 7.302647 9.854247 6.207172 12.369691 3.840989 13.577852 2.459952 1.405543 2.822158 0.000000 13.910431 14.704860 4.175028 2.500543 14.279621 16.318883 13.904203 10.087313 7.806833 6.277078 8.668777 5.640071 11.125744 3.862247 12.473932 2.460476 2.822608 1.415269 2.453834 0.000000 15.117942 15.877179 5.060616 1.405995 15.518893 17.485369 15.000425 11.202450 8.835600 7.345285 9.823557 6.492733 12.314577 4.359800 13.615274 2.841268 2.442286 2.446098 1.418293 1.415611 0.000000 16.574357 17.370067 7.064259 1.463712 16.801070 18.982310 16.626457 12.871852 10.656642 9.116558 11.426557 8.529362 13.829111 6.640278 15.224212 5.144699 4.892282 4.303761 3.724263 2.889405 2.451412 0.000000 6.666031 7.704392 4.140910 10.522696 8.094991 9.216345 6.857670 2.719399 1.107375 2.192881 2.166595 2.802196 4.097625 5.153757 4.910479 6.482883 7.671131 6.804538 8.916821 8.186387 9.145834 11.047846 0.000000 6.793239 7.255452 4.119084 10.504019 7.523314 8.784604 6.173321 2.716531 1.111007 2.181863 2.175628 2.786584 4.127044 5.125497 5.029237 6.458262 7.633889 6.797967 8.883915 8.180007 9.126594 11.040505 1.780349 0.000000 7.973739 9.056319 2.634537 8.521442 8.945051 10.656564 8.389428 4.179542 2.189159 1.107065 2.808158 2.157375 5.227436 4.013569 6.490951 4.918766 6.287627 4.794503 7.309339 6.070755 7.218085 8.839066 2.552180 3.102511 0.000000 8.067065 8.664176 2.624615 8.518674 8.418900 10.271519 7.827152 4.167641 2.190462 1.107072 2.808761 2.156025 5.239102 3.997649 6.568575 4.907747 6.262109 4.807742 7.289361 6.083631 7.214501 8.849870 3.109932 2.539502 1.779104 0.000000 5.395304 6.682280 5.133643 11.063228 6.627297 8.258523 6.271822 2.100643 2.180856 2.824282 1.108084 4.240202 2.741288 6.491678 4.061132 7.503840 8.866688 7.350679 9.912556 8.580635 9.787105 11.269681 2.503491 3.094124 2.617495 3.181877 0.000000 5.608004 6.221479 5.061195 10.968723 5.952290 7.838546 5.587222 2.158531 2.182536 2.763640 1.118086 4.197387 2.834887 6.425266 4.272818 7.424431 8.781924 7.270013 9.822033 8.494411 9.696018 11.176646 3.091380 2.553529 3.090898 2.547904 1.784195 0.000000 9.316283 9.809081 2.122875 8.254382 9.954111 11.340853 8.684149 5.185227 2.809522 2.188297 4.241559 1.114462 6.576743 2.688120 7.561266 4.091584 5.137886 4.732944 6.437518 6.125250 6.858987 8.982844 3.153332 2.581984 3.092384 2.522668 4.798489 4.425944 0.000000 9.245452 10.172546 2.122758 8.241975 10.417271 11.706697 9.212189 5.205771 2.818117 2.189480 4.248930 1.114180 6.577155 2.699430 7.504912 4.090703 5.155940 4.704314 6.446205 6.097004 6.847650 8.956503 2.610354 3.154703 2.519470 3.091944 4.445690 4.768634 1.801924 0.000000 4.439013 4.902765 6.407768 12.765945 5.423336 6.413987 3.939439 1.028943 2.661863 4.123284 2.104776 5.110446 2.099680 7.518501 2.666183 8.814718 10.038904 9.013989 11.262527 10.361040 11.410180 13.180812 2.929568 2.453413 4.666769 4.373497 2.983107 2.593220 5.032931 5.305034 0.000000 3.027246 4.649572 7.532370 13.463611 4.694721 6.134352 4.699123 2.098944 4.114032 5.149845 2.690004 6.529916 1.106808 8.870446 2.180962 9.928271 11.285934 9.765013 12.345833 10.969894 12.203941 13.604989 4.284268 4.643939 5.064635 5.361713 2.447809 3.058008 6.903059 6.680422 2.986523 0.000000 2.982203 3.542310 7.800172 13.764798 3.383255 5.145719 3.358871 2.175098 4.329349 5.413721 2.931195 6.773275 1.115275 9.122371 2.174856 10.201042 11.543948 10.068128 12.617925 11.280814 12.499888 13.923173 4.803976 4.476899 5.636633 5.349369 3.277413 2.812536 6.895895 7.132483 2.554421 1.785836 0.000000 11.723101 12.232986 2.117111 6.218947 12.276339 13.772189 11.099939 7.588423 5.138144 4.079825 6.512213 2.689009 8.947076 1.114821 9.989725 2.173348 2.829946 3.303490 4.166960 4.511591 4.854749 7.182478 5.375953 5.038272 4.596679 4.215832 6.887940 6.593065 2.460864 3.065838 7.489378 9.169843 9.234015 0.000000 11.667243 12.524024 2.116568 6.217900 12.657277 14.071825 11.511784 7.599568 5.137515 4.080959 6.518107 2.676826 8.948081 1.115038 9.944235 2.173817 2.856994 3.279863 4.183995 4.493078 4.852769 7.170542 5.067525 5.343502 4.240297 4.583644 6.652511 6.831847 3.029183 2.460111 7.667746 9.007785 9.414310 1.794944 0.000000 2.438228 4.099217 8.695103 14.989436 5.123467 5.297836 3.972649 2.712440 4.948543 6.368375 4.052379 7.419649 2.208325 9.829347 1.105873 11.106290 12.349396 11.234008 13.557414 12.550759 13.652164 15.326670 4.706521 5.161365 6.496679 6.821031 4.169342 4.747508 7.591211 7.310093 2.995056 2.556314 3.114692 9.985386 9.768882 0.000000 2.433386 2.824476 8.869888 15.202833 3.980943 4.164104 2.249854 2.722700 5.072547 6.527358 4.166058 7.576186 2.187487 9.997907 1.110519 11.291777 12.525856 11.441256 13.746190 12.766776 13.859296 15.554027 5.131521 4.951339 6.900261 6.754528 4.662872 4.543322 7.523884 7.669315 2.506464 3.103779 2.530057 9.983273 10.087221 1.792669 0.000000 14.274181 14.928561 4.160257 4.547175 14.949558 16.476918 13.826681 10.156916 7.670982 6.494660 9.023433 5.123252 11.499883 2.742628 12.551560 2.186339 1.097714 3.433949 2.162628 3.920277 3.432153 5.851411 7.755781 7.706823 6.709734 6.671530 9.222970 9.140593 5.146980 5.185470 10.136970 11.604647 11.838924 2.751109 2.802228 12.455941 12.614287 0.000000 11.730257 12.552940 2.347328 4.672713 12.169637 14.168612 11.783509 7.919469 5.691498 4.148980 6.491979 3.746475 8.944476 2.755456 10.296812 2.160121 3.422406 1.093254 3.915352 2.181657 3.440206 4.970198 6.130814 6.138549 3.925752 3.961388 6.410229 6.335731 4.380597 4.333612 8.228507 8.798686 9.116561 3.550582 3.513339 10.391866 10.606609 4.332522 0.000000 16.192920 16.884056 5.890635 2.562011 16.711201 18.465949 15.863142 12.133418 9.664412 8.308185 10.867551 7.140990 13.382397 4.726025 14.559541 3.459394 2.187059 3.916189 1.094212 3.435976 2.167717 4.022333 9.844053 9.804392 8.344547 8.317263 10.947697 10.854697 7.300885 7.318670 12.209909 13.380249 13.643188 4.929072 4.955303 14.516944 14.699715 2.510897 5.009425 0.000000 13.987545 14.811023 4.777706 2.792707 14.263283 16.425229 14.104769 10.320260 8.170962 6.626123 8.865064 6.219344 11.248419 4.730857 12.653929 3.442970 3.916793 2.171644 3.453275 1.094322 2.191870 2.587836 8.611747 8.615985 6.313578 6.340256 8.696754 8.612210 6.775553 6.735084 10.666540 11.020628 11.347020 5.414656 5.388106 12.777083 13.004916 5.014494 2.502346 4.347723 0.000000 16.189546 16.871529 6.921087 2.133566 16.219450 18.474355 16.135461 12.540389 10.394431 8.855167 11.088127 8.374689 13.451340 6.636442 14.880923 5.195549 5.121967 4.227559 4.093545 2.875058 2.775291 1.107782 10.888282 10.737637 8.632375 8.461695 10.976841 10.737867 8.776655 8.928111 12.831498 13.256836 13.461909 7.105791 7.313851 15.060625 15.185675 6.121646 4.762619 4.519927 2.380829 0.000000 16.175661 17.110337 6.931807 2.133572 16.542450 18.725154 16.444142 12.567941 10.410211 8.874044 11.114839 8.379438 13.477495 6.635305 14.872512 5.195627 5.122645 4.227317 4.094036 2.874669 2.775077 1.107756 10.750928 10.897505 8.469809 8.674547 10.856453 10.913881 8.958105 8.741835 12.954290 13.173274 13.615053 7.324696 7.082499 14.936856 15.274108 6.122897 4.762889 4.520985 2.380728 1.808794 0.000000 17.668898 18.458092 8.130794 2.048469 17.869775 20.069158 17.711922 13.971500 11.749628 10.210999 12.526450 9.594933 14.927060 7.637123 16.323968 6.125774 5.716726 5.370946 4.433304 3.962594 3.329734 1.099999 12.131392 12.121616 9.934712 9.942441 12.365882 12.270597 10.024812 10.001452 14.275589 14.697300 15.014249 8.139117 8.130577 16.424253 16.652567 6.595624 6.066830 4.490876 3.681576 1.804851 1.804823 0.000000 4.173154 2.360682 11.709203 17.384677 1.003753 2.815781 3.231471 6.279129 8.405593 9.440825 7.131923 10.735866 5.162442 12.993921 4.997956 14.019743 15.333081 13.828865 16.358924 14.954612 16.184179 17.439765 8.945518 8.250379 9.775667 9.131720 7.536405 6.732269 10.641261 11.214303 6.211870 5.682182 4.291960 12.934940 13.412501 6.037206 4.776039 15.626621 12.875268 17.371080 14.929296 16.816547 17.220022 18.497946 0.000000 C14H23NO5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2834999999998 AuxInfo=1/0/N:22,9,10,17,18,19,20,11,13,12,15,14,16,21,8,4,3,1;5,6,7,2/E:(4,5)(6,7);(2,3)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,18.1;2.1,3.1,4.3/rA:45S1S3OOOO1O1NCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;s9;s8s9;s3s10;s8;s3;s1s13;s14;s16;s16;s17;s18;s4s19s20;s4;s9;s9;s10;s10;s11;s11;s12;s12;s8;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7446637 0.0349198 0.0344616 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= 17391 NPrTT= 85607 LenC2= 11174 LenP2D= 33725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.07D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1771.90641035604 -1772.16364118356 -0.257230827522 -1772.00063427893 0.163006904630 -1770.05455945565 1.946074823278 -1770.05452958724 0.000029868409 -1768.65417423790 1.400355349341 -1752.37556694278 16.278607295119 -1764.59545348506 -12.219886542278 -1770.12565151891 -5.530198033845 -1771.62975170212 -1.504100183215 -1772.27204136232 -0.642289660203 -1771.15646069775 1.115580664573 -1771.62283229373 -0.466371595982 -1772.47270580038 -0.849873506650 -1772.58895642794 -0.116250627552 -1771.73391813857 0.855038289367 -1772.59186865156 -0.857950512993 -1772.67841316515 -0.086544513586 -1772.68055070566 -0.002137540512 -1772.68281034304 -0.002259637383 -1772.68311189958 -0.000301556533 -1772.68322013503 -0.000108235457 -1772.68324019711 -0.000020062075 -1772.68323115926 0.000009037844 -1771.75698064974 0.926250509524 -1772.67269924347 -0.915718593735 -1772.68325811907 -0.010558875597 -1772.68124606971 0.002012049361 -1772.68325586316 -0.002009793454 -1772.68325777315 -0.000001909988 -1772.68325806629 -0.000000293142 -1772.68325833538 -0.000000269083 -1772.68325830583 0.000000029546 -1772.68325833127 -0.000000025444 -1772.68325833632 -0.000000005042 -1772.68325833740 -0.000000001082 -1772.68325833743 -0.000000000028 -1772.68325833741 0.000000000018 -1772.68325833742 -0.000000000010 -1772.68325834 39 1.765816633366e+03 -7.854467074415e+03 2.475187379379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 530000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.20D+07 3.45D+03. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 9.40D+04 4.47D+01. 135 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.14D+02 3.17D+00. 135 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 5.39D-01 9.26D-02. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.77D-05 7.65D-04. 11 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 7.53D-09 6.20D-06. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.52D-13 1.02D-07. 1 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 2.83D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 9.09D-13 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 788.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1978.076 3.586 208.851 10.935 4.773 178.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4624.900S 2017-11-11T02:55:53.000+01:00 -88.31387 -88.12429 -18.81320 -18.80418 -18.80317 -18.78933 -18.76756 -14.01305 -9.96006 -9.95063 -9.94999 -9.94927 -9.94789 -9.94411 -9.93981 -9.91158 -9.90867 -9.90540 -9.90497 -9.90279 -9.90076 -9.89958 -7.90450 -7.72287 -5.92461 -5.92364 -5.92049 -5.74760 -5.74228 -5.73093 -1.00870 -0.96433 -0.93915 -0.92719 -0.91246 -0.84997 -0.77476 -0.74936 -0.72915 -0.69996 -0.67595 -0.67169 -0.65021 -0.63645 -0.61263 -0.59265 -0.56847 -0.55787 -0.54641 -0.53611 -0.51789 -0.48185 -0.47665 -0.46569 -0.45481 -0.44776 -0.44190 -0.43498 -0.42804 -0.42028 -0.41696 -0.41527 -0.41024 -0.40874 -0.39664 -0.38906 -0.37574 -0.37343 -0.36534 -0.36438 -0.36225 -0.34481 -0.33949 -0.33187 -0.32648 -0.32560 -0.32096 -0.31078 -0.30370 -0.29877 -0.29439 -0.28734 -0.27977 -0.27613 -0.27065 -0.26923 -0.26848 -0.26091 -0.22944 -0.22531 -0.21083 -0.19692 -0.18617 -0.18576 -0.10694 -0.04747 -0.03481 -0.02181 -0.02123 0.01738 0.04232 0.04575 0.04612 0.05480 0.07032 0.08071 0.08938 0.09304 0.09907 0.10028 0.10119 0.10389 0.11917 0.12869 0.13214 0.14054 0.14470 0.14738 0.15335 0.15805 0.16035 0.16648 0.16855 0.16940 0.17302 0.18167 0.18535 0.19075 0.19551 0.20004 0.20227 0.20775 0.21134 0.21723 0.22369 0.23044 0.23247 0.24252 0.24969 0.25283 0.26691 0.28048 0.28586 0.28989 0.29282 0.29640 0.29860 0.30360 0.30782 0.31320 0.32985 0.33779 0.34084 0.34310 0.34966 0.35228 0.36337 0.36809 0.37038 0.38480 0.39286 0.39897 0.40170 0.40753 0.41523 0.42220 0.42556 0.43151 0.43848 0.44402 0.44814 0.45376 0.47066 0.47209 0.47598 0.48063 0.49693 0.50740 0.51202 0.51643 0.52755 0.53897 0.54329 0.58403 0.58546 0.59297 0.60901 0.61365 0.62593 0.64077 0.65597 0.66350 0.67195 0.69675 0.70689 0.72851 0.73979 0.74124 0.74615 0.75475 0.77581 0.78437 0.78516 0.79230 0.81403 0.82547 0.84156 0.86132 0.87491 0.88083 0.89257 0.90138 0.91660 0.92411 0.94012 0.95300 0.95919 0.96883 0.97408 0.97932 0.99307 1.00637 1.03050 1.03334 1.04412 1.04869 1.05168 1.07398 1.07504 1.09733 1.11356 1.12364 1.12951 1.13341 1.14046 1.15353 1.16743 1.17819 1.18771 1.20883 1.23080 1.27603 1.29566 1.31625 1.34516 1.35607 1.40945 1.47713 1.51414 1.54211 1.78232 1.78698 4.97557 5.01813 5.02632 5.10218 5.12444 5.16573 7.09224 7.33281 22.31137 22.47207 22.51281 22.51368 22.53010 22.55661 22.58041 22.58366 22.60026 22.62553 22.64841 22.66528 22.71828 22.78642 31.47774 41.33071 41.36125 41.42118 41.54169 41.56018 191.28318 191.56007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O 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 H H H H 0.100540 0.969670 -0.289588 -0.268152 -0.558979 -0.494910 -0.503470 -0.277660 -0.386978 -0.386869 -0.361718 -0.249273 -0.264444 -0.350057 -0.767087 0.379424 -0.351419 -0.416487 -0.357570 -0.340844 0.318697 -0.538396 0.217013 0.184524 0.211562 0.212095 0.220428 0.200649 0.184200 0.188018 0.270004 0.221302 0.228808 0.200827 0.200269 0.299859 0.306441 0.226947 0.273414 0.248519 0.237616 0.220206 0.220098 0.243460 0.379310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O N C C C C C C C C C C C C C C 0.100540 0.969670 -0.289588 -0.268152 -0.179669 -0.494910 -0.503470 -0.007656 0.014559 0.036788 0.059359 0.122945 0.185667 0.051039 -0.160787 0.379424 -0.124472 -0.143073 -0.109051 -0.103228 0.318697 0.145368 0.00000 -1.49426866e+00 1.78919986e-01 2.58898609e-01 1.97807619e+03 3.58630080e+00 2.08851395e+02 1.09347673e+01 4.77283482e+00 1.78916862e+02 -14.9442 -11.5806 -3.5048 -0.7683 -0.0020 -0.0007 -0.0003 10.4694 13.2319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7722 10.2412 12.9149 16.4970 26.0521 31.0270 49.7238 60.3553 63.1064 86.8263 102.7225 106.1274 110.6437 116.7595 131.1268 139.5775 147.5792 154.4063 163.6593 183.3128 208.1793 212.1690 236.5134 239.0161 253.3950 279.6370 300.8380 306.2329 330.5681 335.3627 396.6385 400.7205 412.0280 433.1991 468.7397 509.3754 519.2114 520.7648 543.7542 617.4460 630.1302 702.1589 710.8808 727.1487 739.6580 750.2407 804.1883 818.4593 821.6521 822.6901 824.3869 922.5952 930.1205 933.8911 940.1578 966.6284 979.1497 989.1338 1003.5671 1017.7740 1023.3717 1028.3450 1054.6309 1059.3898 1070.8812 1075.5897 1107.1135 1112.7194 1112.8887 1116.2816 1151.4673 1156.9797 1158.1041 1172.1161 1189.5078 1203.0112 1212.6367 1227.6021 1237.6136 1246.1326 1267.9439 1278.9525 1282.9996 1292.8987 1297.7298 1315.3788 1332.2709 1351.5175 1377.9025 1382.2176 1407.5270 1417.7115 1418.7824 1436.6956 1455.0382 1465.6231 1466.7374 1469.1085 1473.6715 1474.5617 1482.4976 1489.3801 1493.7696 1504.6052 1586.7753 1624.6008 2876.2622 2894.3823 2908.8656 2911.9958 2933.7797 2953.3606 2956.6272 2957.7567 2961.1221 2992.0887 3001.2576 3023.5719 3027.2075 3043.4765 3054.9607 3060.5260 3115.8143 3123.0111 3151.0862 3165.2097 3176.8462 3447.4860 3452.8895 4.1628 6.7152 3.7369 5.8051 3.9041 8.3645 3.2814 3.7064 3.3262 2.6858 2.9730 2.8055 3.7596 3.4485 3.5690 2.4268 4.0474 3.6118 3.3589 2.0418 4.1102 4.8169 1.1474 3.9686 4.1905 7.6177 5.7747 5.9094 3.7494 4.4133 5.5144 12.9867 2.9487 3.4409 4.0117 2.5693 3.8444 17.6039 5.1258 1.2919 7.0385 5.0863 2.9960 4.4729 1.2044 1.0740 1.1493 1.5848 3.7723 1.3609 13.9531 1.2223 9.0999 7.7033 1.3136 1.3514 1.8902 8.7623 2.6940 1.7519 2.5369 3.7117 1.6411 2.3273 2.4862 4.3265 2.2911 1.4852 1.2629 1.3642 2.3099 1.3314 1.6411 1.2479 1.4002 1.0935 2.1425 3.8301 1.2360 1.2471 1.2430 1.0926 1.1194 1.1276 1.3210 1.2837 1.4781 1.5202 1.6540 2.1611 2.0797 2.7013 1.0849 1.1705 1.2318 1.0875 1.0500 1.0702 1.0754 1.0863 1.0895 1.0799 1.0896 2.4891 7.1401 6.2423 1.0702 1.0545 1.0543 1.0694 1.1040 1.1057 1.0332 1.0632 1.0636 1.0611 1.0840 1.0900 1.0993 1.1038 1.0979 1.1043 1.0895 1.0992 1.0881 1.0947 1.0951 1.0748 1.0660 0.0003 0.0004 0.0004 0.0009 0.0016 0.0047 0.0048 0.0080 0.0078 0.0119 0.0185 0.0186 0.0271 0.0277 0.0362 0.0279 0.0519 0.0507 0.0530 0.0404 0.1050 0.1278 0.0378 0.1336 0.1585 0.3510 0.3079 0.3265 0.2414 0.2924 0.5111 1.2287 0.2949 0.3805 0.5193 0.3928 0.6106 2.8128 0.8929 0.2902 1.6466 1.4775 0.8920 1.3934 0.3882 0.3562 0.4379 0.6255 1.5005 0.5427 5.5871 0.6130 4.6384 3.9584 0.6841 0.7440 1.0677 5.0510 1.5986 1.0692 1.5654 2.3126 1.0755 1.5389 1.6799 2.9490 1.6546 1.0834 0.9216 1.0016 1.8045 1.0501 1.2968 1.0101 1.1673 0.9324 1.8562 3.4007 1.1154 1.1409 1.1774 1.0530 1.0857 1.1105 1.3108 1.3086 1.5458 1.6360 1.8502 2.4326 2.4275 3.1989 1.2867 1.4234 1.5366 1.3763 1.3309 1.3609 1.3760 1.3917 1.4109 1.4114 1.4325 3.3200 10.5921 9.7071 5.2165 5.2049 5.2562 5.3427 5.5986 5.6824 5.3215 5.4799 5.4945 5.5971 5.7530 5.8710 5.9356 6.0237 6.0369 6.0945 6.2322 6.3163 6.3655 6.4617 6.5114 7.5264 7.4882 0.5894 0.8181 0.5875 0.3503 1.0168 0.6404 2.4076 1.5622 2.6788 7.2894 0.9797 5.3538 15.0297 19.6812 5.1644 2.2736 30.6406 8.1247 9.3378 156.3067 35.4571 172.1132 0.2284 11.1857 10.6965 70.9813 38.4498 10.5559 4.3974 11.5741 1.0417 43.3827 0.0475 36.8846 6.0760 19.1874 69.1455 447.9203 76.1647 154.2490 3.5109 6.9108 1.9008 8.5335 4.7778 7.9590 2.0837 81.6738 41.6236 7.0143 283.7248 1.5679 111.9836 11.6137 0.2333 0.4294 6.8707 129.8434 5.1897 1.6869 2.8388 0.2026 100.5508 14.2524 1.0193 2.8579 3.1797 5.7419 0.2900 3.2769 0.4673 49.8969 1.2908 593.7153 3.7954 4.5063 106.8371 555.4930 14.4252 1.0771 17.7143 2.8477 0.8399 1.3972 4.1276 1.9339 12.6466 2.8310 44.0629 42.0397 54.6474 6.1664 60.8849 131.0509 1.1065 4.9524 13.1494 0.1744 164.7256 4.0154 0.7558 2.6583 16.6341 156.0001 33.5422 1012.3982 35.3978 20.3905 88.2259 31.4284 54.9637 43.3951 285.1168 8.2791 25.5668 20.6994 28.1581 19.1454 12.8274 51.1576 0.7032 78.6375 39.2875 62.7252 23.8111 49.8533 36.4101 4.5289 148.6883 16 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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