Gaussian 09 GINC-KIMIK2020 CBGUSER 000116301 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.2190999999998 0 1 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22800.inp" -scrdir="/scratch/" chk=000116301.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116301 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 32 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 31.9720718 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 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 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 9 10 11 15 18 16 19 17 20 7 8 11 9 21 22 10 23 24 25 26 27 28 12 13 14 16 29 15 30 17 17 31 32 33 34 35 36 37 38 39 1.8218 1.8216 1.23 1.3625 1.4263 1.3623 1.4262 1.3634 1.4257 1.4691 1.4631 1.3981 1.524 1.0922 1.0971 1.5241 1.0969 1.0952 1.0943 1.0952 1.0953 1.0943 1.4676 1.3924 1.3925 1.3949 1.0874 1.3949 1.0874 1.3948 1.3948 1.0933 1.0946 1.0946 1.0944 1.0947 1.0935 1.0935 1.0957 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 16 17 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 2 2 6 11 11 13 12 12 16 12 12 15 3 3 14 4 4 13 5 5 15 3 3 3 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 18 19 20 8 11 11 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 12 12 13 14 14 16 29 29 15 30 30 14 17 17 13 17 17 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 98.6682 117.0148 117.0249 116.9867 115.0034 125.447 119.4945 111.3306 111.1945 107.7825 108.8039 111.1609 106.4695 111.3287 108.129 110.0736 111.3758 108.94 106.8954 111.3387 108.2323 108.447 110.0303 110.8621 107.8197 111.4789 108.3766 108.2639 110.7942 110.0192 107.7934 125.7619 116.1196 118.1174 119.8471 119.805 120.3479 119.8221 120.3089 119.8689 119.8222 120.3285 119.8492 119.4159 120.5781 120.006 119.3845 120.6103 120.0052 120.0278 119.9756 119.9966 108.2477 110.6542 110.4718 108.6378 108.6693 110.0961 110.691 110.4943 108.2578 110.0534 108.6323 108.6475 110.0602 112.2455 107.8982 110.3865 107.9943 108.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 6 6 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 3 3 14 14 4 4 13 13 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 10 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 7 25 26 8 27 28 14 17 31 32 33 13 17 34 35 36 15 16 37 38 39 9 21 22 9 21 22 10 23 24 10 23 24 2 12 2 12 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 13 14 13 14 16 29 16 29 15 30 15 30 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 -52.1665 -173.2208 70.0657 52.1499 -70.0398 173.2985 90.0574 -90.0045 179.1697 60.2289 -61.9576 90.0181 -90.0004 60.9218 -61.2509 179.8837 -60.029 120.0027 96.7866 -26.5824 -145.5982 -65.058 173.4379 57.0979 112.215 -9.2892 -125.6292 64.9542 -57.6997 -174.1377 -112.4936 124.8526 8.4146 -179.9946 -0.408 -2.8342 176.7524 60.4261 -179.5774 -60.4 -176.6877 -56.6913 62.4862 -59.7546 60.2418 179.4193 -60.406 60.3792 179.4743 60.3606 -178.8542 -59.7591 178.0237 -61.1911 57.9041 89.6229 -90.4633 -90.0035 89.9103 179.9119 -0.0592 -0.0014 -179.9725 -179.9067 -0.0207 0.0067 179.8927 179.9759 -0.0057 -0.0529 179.9655 179.9336 -0.0049 0.0471 -179.8915 0.0918 -179.9399 -179.9704 -0.0021 -0.0056 -179.9739 179.9758 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11540 LenP2D= 36510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00354 0.00436 0.00623 0.00695 0.00753 0.00805 0.01286 0.01374 0.01544 0.01785 0.01941 0.02125 0.02158 0.02180 0.02200 0.02291 0.02380 0.02723 0.02936 0.03093 0.03422 0.04157 0.04449 0.04892 0.05055 0.05461 0.05603 0.06201 0.06241 0.08579 0.09148 0.09335 0.09435 0.10177 0.10244 0.10428 0.10556 0.10757 0.10819 0.10961 0.11228 0.11518 0.13058 0.14271 0.14823 0.15795 0.15887 0.15980 0.16013 0.16045 0.16096 0.16126 0.16178 0.16291 0.17009 0.17177 0.20175 0.21934 0.22717 0.22969 0.23373 0.23722 0.23980 0.24666 0.24833 0.24994 0.25174 0.25351 0.26433 0.28655 0.29079 0.30081 0.31078 0.32915 0.33960 0.34012 0.34051 0.34191 0.34219 0.34234 0.34250 0.34294 0.34319 0.34336 0.34344 0.34405 0.34438 0.34498 0.34606 0.34700 0.35104 0.35148 0.35435 0.35584 0.37069 0.39233 0.40939 0.41764 0.42482 0.43595 0.44873 0.46355 0.47457 0.48260 0.49224 0.50141 0.51508 0.53659 0.70018 0.91732 RFO step: Lambda=-2.38140069D-08. 1 2 0.00076559 0.00000039 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.57436 3.58452 2.40916 2.67247 2.80230 2.65381 2.79843 2.67243 2.80684 2.79960 2.80268 2.64402 2.91686 2.08097 2.09315 2.90774 2.09159 2.08508 2.08447 2.08611 2.08363 2.08365 2.85247 2.67145 2.67856 2.66833 2.06598 2.66245 2.06809 2.69237 2.69348 2.07970 2.08694 2.09051 2.09161 2.08310 2.07950 2.08735 2.08883 2.07980 1.67242 2.00839 2.04367 1.98683 2.01516 2.18208 2.05605 1.95618 1.90689 1.90156 1.90003 1.90789 1.89019 1.96513 1.89071 1.86988 1.91323 1.91153 1.91245 1.95932 1.84044 1.89642 1.92674 1.93308 1.90497 1.94409 1.90031 1.83876 1.93632 1.93471 1.90678 2.11625 2.09494 2.07136 2.05531 2.13429 2.08762 2.10713 2.09931 2.07672 2.09395 2.12423 2.06414 2.05922 2.11642 2.10554 2.04431 2.14469 2.09138 2.11724 2.08810 2.07772 1.83770 1.93640 1.91898 1.93069 1.91864 1.92000 1.91805 1.93649 1.83119 1.92552 1.91676 1.93382 1.92738 1.91848 1.84031 1.92524 1.92931 1.92153 -0.92404 -3.02280 1.22004 0.92488 -1.21592 3.02383 2.09377 -1.11537 3.11080 1.02147 -1.10640 -2.24157 0.98066 1.10119 -1.03307 -3.12232 -1.19279 1.96554 1.03350 -1.09465 3.11794 -1.09480 3.08088 1.01896 1.77960 -0.32790 -2.38982 1.11197 -1.00684 -3.06863 -1.78269 2.38169 0.31990 -2.77443 0.40538 0.09429 -3.00908 1.05977 3.10773 -1.06351 -3.11195 -1.06398 1.04796 -1.05035 0.99762 3.10956 -1.07473 1.04525 -3.11615 1.03121 -3.13200 -1.01022 3.12998 -1.03322 1.08856 0.72186 -2.30205 -2.45747 0.80180 -3.08355 0.05032 -0.05637 3.07749 3.05475 -0.04136 0.03295 -3.06316 -3.05040 0.01314 0.09882 -3.12083 3.10796 0.03348 -0.07757 3.13114 0.00987 3.13482 3.08212 -0.07611 -0.04649 3.11146 -3.10535 0.05260 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -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 0.00001 0.00001 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 -0.00001 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 0.00001 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 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0.00001 0.00000 0.00005 -0.00004 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00019 0.00021 -0.00004 0.00006 -0.00008 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00007 -0.00003 0.00004 -0.00002 0.00000 -0.00006 -0.00001 0.00008 0.00020 -0.00009 -0.00013 -0.00001 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00015 -0.00019 -0.00022 0.00002 0.00008 0.00011 0.00129 0.00106 -0.00029 -0.00035 -0.00037 -0.00021 -0.00014 0.00049 0.00029 0.00040 -0.00019 -0.00039 0.00012 0.00016 0.00012 -0.00006 -0.00018 -0.00022 0.00023 0.00011 0.00008 -0.00020 -0.00026 -0.00016 -0.00047 -0.00053 -0.00043 -0.00042 -0.00060 -0.00011 -0.00028 0.00016 0.00018 0.00024 0.00018 0.00020 0.00025 0.00028 0.00030 0.00036 0.00024 0.00016 0.00017 0.00023 0.00015 0.00016 0.00025 0.00016 0.00017 0.00041 0.00037 0.00059 0.00055 -0.00005 -0.00012 -0.00001 -0.00008 0.00002 0.00013 -0.00002 0.00009 -0.00003 -0.00010 0.00004 -0.00003 -0.00005 0.00017 -0.00015 0.00006 -0.00023 -0.00004 -0.00047 -0.00028 0.00036 0.00017 0.00043 0.00024 3.57434 3.58455 2.40916 2.67245 2.80229 2.65390 2.79848 2.67252 2.80680 2.79967 2.80275 2.64402 2.91683 2.08097 2.09314 2.90772 2.09160 2.08509 2.08447 2.08611 2.08363 2.08365 2.85248 2.67146 2.67855 2.66830 2.06599 2.66247 2.06808 2.69240 2.69344 2.07970 2.08691 2.09051 2.09163 2.08310 2.07953 2.08738 2.08881 2.07981 1.67244 2.00870 2.04346 1.98661 2.01528 2.18204 2.05603 1.95613 1.90686 1.90154 1.90017 1.90781 1.89024 1.96509 1.89068 1.86987 1.91331 1.91159 1.91239 1.95922 1.84047 1.89642 1.92680 1.93307 1.90499 1.94417 1.90023 1.83876 1.93627 1.93475 1.90679 2.11625 2.09499 2.07132 2.05534 2.13425 2.08764 2.10711 2.09932 2.07673 2.09395 2.12425 2.06412 2.05904 2.11663 2.10550 2.04437 2.14461 2.09140 2.11720 2.08813 2.07773 1.83765 1.93647 1.91895 1.93073 1.91862 1.92000 1.91798 1.93647 1.83127 1.92572 1.91667 1.93370 1.92737 1.91849 1.84037 1.92521 1.92929 1.92152 -0.92419 -3.02299 1.21982 0.92490 -1.21584 3.02394 2.09506 -1.11431 3.11051 1.02112 -1.10677 -2.24178 0.98052 1.10168 -1.03278 -3.12192 -1.19298 1.96515 1.03362 -1.09449 3.11806 -1.09487 3.08070 1.01875 1.77983 -0.32779 -2.38974 1.11177 -1.00710 -3.06879 -1.78316 2.38116 0.31947 -2.77485 0.40478 0.09419 -3.00936 1.05993 3.10791 -1.06327 -3.11177 -1.06379 1.04821 -1.05007 0.99792 3.10992 -1.07449 1.04541 -3.11599 1.03144 -3.13185 -1.01006 3.13023 -1.03306 1.08873 0.72228 -2.30168 -2.45688 0.80235 -3.08359 0.05020 -0.05638 3.07741 3.05477 -0.04123 0.03292 -3.06307 -3.05043 0.01304 0.09886 -3.12085 3.10791 0.03365 -0.07772 3.13120 0.00964 3.13479 3.08165 -0.07638 -0.04612 3.11163 -3.10492 0.05283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003950 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.611949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 9 10 11 15 18 16 19 17 20 7 8 11 9 21 22 10 23 24 25 26 27 28 12 13 14 16 29 15 30 17 17 31 32 33 34 35 36 37 38 39 1.8915 1.8968 1.2749 1.4142 1.4829 1.4043 1.4809 1.4142 1.4853 1.4815 1.4831 1.3992 1.5435 1.1012 1.1076 1.5387 1.1068 1.1034 1.1031 1.1039 1.1026 1.1026 1.5095 1.4137 1.4174 1.412 1.0933 1.4089 1.0944 1.4247 1.4253 1.1005 1.1044 1.1063 1.1068 1.1023 1.1004 1.1046 1.1054 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 15 16 17 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 2 2 6 11 11 13 12 12 16 12 12 15 3 3 14 4 4 13 5 5 15 3 3 3 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 18 19 20 8 11 11 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 12 12 13 14 14 16 29 29 15 30 30 14 17 17 13 17 17 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 95.8228 115.0724 117.0936 113.8368 115.4602 125.0239 117.8028 112.081 109.2569 108.9515 108.8634 109.3141 108.2996 112.5934 108.3297 107.1364 109.62 109.5226 109.5754 112.2607 105.4495 108.657 110.3938 110.7571 109.1469 111.388 108.8798 105.3532 110.9427 110.8505 109.2504 121.2521 120.0313 118.6803 117.7608 122.2858 119.6118 120.7299 120.2815 118.9872 119.9747 121.7094 118.2664 117.9849 121.2618 120.6386 117.1303 122.882 119.8272 121.309 119.6395 119.0447 105.2925 110.9476 109.9496 110.6205 109.9301 110.0079 109.8961 110.9526 104.9194 110.3242 109.822 110.7999 110.4309 109.9206 105.4423 110.3083 110.5411 110.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 6 6 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 3 3 14 14 4 4 13 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 10 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 7 25 26 8 27 28 14 17 31 32 33 13 17 34 35 36 15 16 37 38 39 9 21 22 9 21 22 10 23 24 10 23 24 2 12 2 12 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 13 14 13 14 16 29 16 29 15 30 15 30 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 -52.9436 -173.1938 69.9033 52.9918 -69.6671 173.2527 119.9644 -63.9061 178.2359 58.5257 -63.3922 -128.4325 56.1877 63.0934 -59.1906 -178.8959 -68.3417 112.6171 59.215 -62.7189 178.6449 -62.7276 176.5216 58.3823 101.9634 -18.7873 -136.9266 63.7113 -57.6874 -175.8193 -102.1406 136.4607 18.3288 -158.9632 23.2267 5.4027 -172.4074 60.7202 178.06 -60.9345 -178.3016 -60.9618 60.0437 -60.1805 57.1594 178.1649 -61.5774 59.8886 -178.5425 59.0838 -179.4502 -57.8813 179.3348 -59.1992 62.3697 41.3598 -131.8975 -140.8027 45.94 -176.6741 2.8831 -3.2299 176.3273 175.0242 -2.3696 1.8877 -175.5061 -174.7751 0.7527 5.662 -178.8101 178.0731 1.9184 -4.4442 179.4011 0.5654 179.6122 176.5927 -4.3605 -2.6634 178.2736 -177.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2190999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153768 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8.041863 1.483113 2.506693 0.000000 1.891470 4.427322 6.309494 6.819624 7.362182 2.509290 1.543536 3.061023 0.000000 1.896849 3.586996 7.840279 7.847995 8.895515 2.514110 3.078052 1.538709 2.811350 0.000000 4.419447 1.274873 4.982998 4.902560 5.764066 1.399155 2.555718 2.468408 3.499246 3.424221 0.000000 5.416795 2.414536 3.723503 3.709856 4.256944 2.502655 3.019341 3.852935 4.047578 4.769983 1.509464 0.000000 6.290767 2.929826 4.233798 2.403015 3.743365 3.676123 4.164556 4.927076 4.877609 5.610140 2.502955 1.413668 0.000000 5.963982 3.585714 2.419692 4.237880 3.759564 3.086923 3.195021 4.480098 4.477805 5.573609 2.563839 1.417434 2.446998 0.000000 7.185487 4.755359 1.414209 3.764330 2.474647 4.462367 4.395003 5.879999 5.548507 6.915370 3.846034 2.447374 2.820172 1.408906 0.000000 7.453015 4.294293 3.762025 1.404337 2.454624 4.892937 5.141343 6.232601 5.867579 6.944622 3.814472 2.456068 1.412020 2.836480 2.456269 0.000000 7.844674 5.064800 2.474090 2.485387 1.414191 5.216308 5.232726 6.642643 6.150927 7.516615 4.350376 2.843456 2.455083 2.461881 1.424742 1.425329 0.000000 9.278547 6.767531 1.482911 5.442243 3.083631 6.505892 6.421425 7.799942 7.709847 9.018154 5.974766 4.720515 5.065742 3.511631 2.444667 4.410696 3.096411 0.000000 9.764034 6.162612 5.428892 1.480866 2.978639 7.234455 7.587611 8.476518 8.223360 9.134423 6.020136 4.801393 3.576304 5.142551 4.436614 2.461594 3.090625 5.521818 0.000000 9.267624 7.360580 3.142257 3.843576 1.485315 7.112032 6.703192 8.592498 7.413141 9.340608 6.502597 5.020623 4.652497 4.385081 3.113825 3.474174 2.429788 3.571165 4.126331 0.000000 3.826322 3.929787 4.152747 5.550910 5.500146 2.117435 1.101201 3.437209 2.166621 4.075165 2.673636 2.533568 3.604574 2.457334 3.471024 4.356018 4.292744 5.547145 6.811087 5.620072 0.000000 3.038940 4.426353 5.274528 7.224547 7.103706 2.118382 1.107648 2.750290 2.177231 3.452286 3.340030 3.814746 5.081271 3.671939 4.845554 5.984904 5.882471 6.569277 8.443728 7.234023 1.790389 0.000000 3.014176 3.686687 6.873403 8.111811 8.536480 2.111197 2.735314 1.106821 3.418018 2.176327 3.269575 4.502880 5.722751 4.833122 6.226642 6.946180 7.168195 7.926433 9.252693 9.016268 3.714091 2.512102 0.000000 3.824922 2.286103 7.026488 7.295303 8.203969 2.093182 3.419448 1.103377 4.055396 2.172507 2.494326 3.971809 4.932547 4.722461 6.107132 6.280156 6.792117 7.948826 8.358049 8.925587 4.204283 3.714005 1.805780 0.000000 2.430220 5.459260 6.454357 7.305619 7.581693 3.459067 2.187657 4.049687 1.103053 3.785425 4.443684 4.757627 5.557724 4.959358 5.866145 6.368922 6.492566 7.909633 8.713992 7.415705 2.515029 2.500623 4.222271 5.086782 0.000000 2.476335 4.188286 6.446909 6.150294 7.052662 2.789593 2.192926 3.452779 1.103921 3.039382 3.385108 3.839190 4.371866 4.531199 5.508627 5.367021 5.859433 7.827756 7.597476 7.149204 2.514954 3.100062 4.083688 4.274433 1.798374 0.000000 2.483410 3.266797 7.967815 7.286646 8.659352 2.789922 3.463088 2.190026 3.040660 1.102609 3.301570 4.600738 5.184024 5.627144 6.898062 6.539688 7.295666 9.132791 8.585876 9.156343 4.289212 4.108414 3.099196 2.518390 4.068699 2.854341 0.000000 2.433381 4.319218 8.809584 8.855444 9.942766 3.465902 4.067709 2.188870 3.783234 1.102622 4.347544 5.763639 6.607087 6.548583 7.917849 7.967260 8.552140 9.944696 10.109539 10.419868 5.107272 4.260784 2.511835 2.537482 4.661428 4.064913 1.798107 0.000000 6.290299 2.718510 5.326492 2.601104 4.616423 3.929166 4.592857 4.969033 5.070742 5.444879 2.697208 2.179987 1.093268 3.440343 3.912741 2.164544 3.440141 6.119506 3.775428 5.534358 4.226186 5.590548 5.902181 4.860097 5.851191 4.402648 4.831730 6.386289 0.000000 5.724660 3.891051 2.607790 5.331938 4.626803 2.919080 2.928195 4.176191 4.393416 5.406076 2.820475 2.199424 3.449816 1.094384 2.154780 3.929775 3.440138 3.682605 6.202085 5.119612 2.369669 3.078714 4.284393 4.497850 4.825529 4.706862 5.672610 6.305806 4.361397 0.000000 9.827370 7.693945 2.066651 6.436830 3.886280 7.209857 6.980121 8.475245 8.266312 9.703544 6.832669 5.634021 6.073236 4.329155 3.333864 5.423039 4.056802 1.100528 6.505924 4.041739 6.108443 6.988514 8.486904 8.694631 8.352988 8.480786 9.902241 10.613345 7.144697 4.309004 0.000000 9.871895 7.097572 2.142339 4.935893 2.398246 7.080250 7.038258 8.423133 8.232253 9.573450 6.388711 5.017048 5.053243 4.002050 2.731417 4.136812 2.836610 1.104361 4.792005 3.028006 6.108291 7.321077 8.665200 8.527212 8.446413 8.213588 9.571885 10.535184 6.055693 4.420494 1.812962 0.000000 9.279055 6.394970 2.131256 5.698632 3.741738 6.324719 6.460602 7.503950 7.850978 8.824531 5.736611 4.635454 5.076340 3.500517 2.752970 4.615026 3.501284 1.106251 5.724742 4.498788 5.716777 6.572174 7.604354 7.525045 8.173948 8.001652 8.967602 9.684076 6.074738 3.561932 1.806918 1.810915 0.000000 9.897960 5.838735 5.638162 2.129235 3.553219 7.179877 7.729954 8.324098 8.474952 9.072554 5.875344 4.781936 3.625948 5.183953 4.619415 2.775658 3.453537 5.588287 1.106832 4.886229 7.044799 8.556875 9.098978 8.068892 9.071774 7.891365 8.535407 9.986827 3.744803 6.192983 6.624658 4.918596 5.576574 0.000000 10.197356 6.777803 4.948994 2.139060 2.270823 7.614819 7.834943 8.935868 8.559686 9.683623 6.482300 5.125543 4.080347 5.166663 4.199470 2.761865 2.850568 4.879470 1.102332 3.393557 6.961152 8.605470 9.621331 8.883176 8.953801 8.024111 9.226929 10.687373 4.516642 6.175894 5.781939 4.020905 5.207154 1.813220 0.000000 10.367141 6.877269 6.442669 2.059854 3.844345 8.022504 8.360308 9.227871 8.849210 9.757046 6.808756 5.669735 4.350138 6.123499 5.450431 3.336198 4.068846 6.558575 1.100425 4.785793 7.603782 9.272813 10.063726 9.106043 9.324408 8.125746 9.117121 10.723836 4.346281 7.201236 7.509702 5.779460 6.804293 1.806115 1.813169 0.000000 8.941803 7.386507 2.474871 4.616476 2.138149 6.839990 6.299449 8.311038 7.097363 9.123901 6.408299 4.980180 4.925256 4.090788 2.850162 3.951699 2.709155 3.068816 5.019753 1.104579 5.206687 6.683072 8.609215 8.720308 7.017027 6.994538 9.068611 10.187222 5.906905 4.624889 3.343554 2.826630 4.091296 5.667678 4.319667 5.772452 0.000000 8.854522 7.276561 3.821890 3.602194 2.132314 6.978377 6.486790 8.452094 6.980714 9.030537 6.410089 4.991454 4.505750 4.584339 3.524518 3.407080 2.728117 4.511223 4.149405 1.105359 5.416416 7.116153 8.947154 8.845907 6.937138 6.608655 8.772159 10.127865 5.271027 5.383554 5.016963 4.053199 5.389257 5.045630 3.620064 4.648430 1.813679 0.000000 10.362756 8.352654 3.925496 4.459319 2.070744 8.194475 7.799316 9.672349 8.502984 10.433582 7.544871 6.048439 5.597442 5.401259 4.068881 4.320811 3.326325 4.017016 4.426850 1.100582 6.714234 8.307963 10.090935 9.976241 8.477205 8.224697 10.232174 11.511924 6.432915 6.113419 4.343783 3.278435 4.974160 5.214531 3.519566 4.962808 1.812315 1.808055 0.000000 0.5575375 0.1470308 0.1356222 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11370 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1296.96451695980 -1296.88913933547 0.075377624329 -1297.15417487321 -0.265035537744 -1297.05866435810 0.095510515112 -1297.26211266046 -0.203448302354 -1297.29252291028 -0.030410249820 -1297.29377690398 -0.001253993707 -1297.29428882818 -0.000511924198 -1297.29432136709 -0.000032538911 -1297.29432694108 -0.000005573991 -1297.29441133093 -0.000084389843 -1297.29441191324 -0.000000582313 -1297.29441172815 0.000000185089 -1297.29441206148 -0.000000333324 -1297.29441208004 -0.000000018569 -1297.29441208181 -0.000000001769 -1297.29441208205 -0.000000000236 -1297.29441208205 0.000000000002 -1297.29441208 18 1.293577368249e+03 -6.556815203871e+03 2.211051860487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50235257e-01 3.53866771e-01 1.62249657e+00 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 16 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 -0.031944337 0.017122789 0.023433317 -0.028587716 -0.032067756 -0.047857991 0.010691384 -0.004181649 0.037170846 0.015017922 0.013921770 -0.030411427 0.018456612 0.014890513 -0.021414691 0.007643821 -0.005387722 -0.009716866 0.007130653 -0.001748554 -0.002473780 -0.002453465 -0.005607104 -0.004189322 0.013246545 0.001609160 0.000191996 0.001393041 -0.007715263 -0.013045171 0.002474731 0.020174354 0.034799243 0.002782415 0.007685508 0.015640226 -0.005620760 0.004648191 -0.004960490 -0.002255686 -0.008701516 0.003793064 -0.021480959 -0.004588146 -0.012715064 -0.012723694 -0.005738129 0.000139851 0.001547046 -0.003487132 0.004435225 0.011116862 -0.010616689 -0.009204611 0.000762449 0.011149012 0.007547531 0.014192618 0.001751098 0.018815597 0.007908207 -0.001660399 -0.003054472 -0.005126380 -0.001161821 0.006784615 -0.005567317 -0.001667993 0.006259177 0.005608914 -0.003169772 -0.005750462 -0.002640422 0.002840539 0.005411179 0.005420942 0.002198685 -0.004785065 0.002732401 0.000406058 -0.006394233 -0.006094387 0.000569100 0.002005763 -0.001535837 0.004395707 -0.003120568 -0.000099391 -0.004850213 0.002686136 0.001772970 -0.001667024 0.005435640 0.004607939 0.002771266 -0.007443771 -0.004010802 -0.005657214 -0.006398407 0.003509781 0.000381190 0.009344312 -0.009361902 0.002325929 0.004687817 0.002398921 0.002506897 -0.004350119 0.000328602 -0.006334827 0.005831555 -0.005628621 -0.001545287 0.004959922 0.004386898 0.006206443 -0.002086502 0.047857991 0.011630430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.33051219774 -1297.33052279546 -0.000010597716 -1297.33052273080 0.000000064659 -1297.33052286393 -0.000000133129 -1297.33052287642 -0.000000012496 -1297.33052287897 -0.000000002543 -1297.33052287900 -0.000000000037 -1297.33052287903 -0.000000000024 -1297.33052287908 -0.000000000050 -1297.33052288 9 1.291988108142e+03 -6.467979654372e+03 2.167918846819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -88.075157 -18.793863 -18.789620 -18.782906 -18.730215 -14.035205 -9.999698 -9.971199 -9.970331 -9.970020 -9.949535 -9.946600 -9.946328 -9.937679 -9.936214 -9.931526 -9.927263 -9.927180 -9.915192 -9.909663 -7.676068 -5.699247 -5.695144 -5.684744 -0.977000 -0.958814 -0.948304 -0.944002 -0.859138 -0.785756 -0.734151 -0.711401 -0.697008 -0.693783 -0.651809 -0.632526 -0.623414 -0.617417 -0.588734 -0.564758 -0.549046 -0.539038 -0.494013 -0.479704 -0.467307 -0.460733 -0.440207 -0.434062 -0.426894 -0.422449 -0.417080 -0.409319 -0.404820 -0.398799 -0.391886 -0.389897 -0.389409 -0.379692 -0.376961 -0.369449 -0.355870 -0.351712 -0.340901 -0.340258 -0.327975 -0.326454 -0.310580 -0.304561 -0.300736 -0.286166 -0.271309 -0.261425 -0.245274 -0.230083 -0.215617 -0.211811 -0.201118 -0.197992 -0.186369 -0.067255 -0.041345 -0.006900 0.004789 0.016103 0.021009 0.046444 0.055688 0.074524 0.085013 0.091834 0.099687 0.103111 0.109560 0.111334 0.118071 0.127436 0.128372 0.137033 0.143720 0.147824 0.151145 0.158302 0.160261 0.164810 0.166093 0.167184 0.171405 0.173594 0.179378 0.182550 0.190939 0.194451 0.200511 0.204889 0.211421 0.216405 0.225226 0.234491 0.240457 0.241110 0.257123 0.259920 0.264043 0.274613 0.280240 0.283734 0.288516 0.295243 0.297068 0.302825 0.306280 0.310424 0.315617 0.323165 0.329575 0.345831 0.349550 0.353307 0.365093 0.374320 0.378326 0.389552 0.400726 0.404939 0.412533 0.422269 0.432410 0.453507 0.455626 0.465359 0.472466 0.475039 0.491392 0.501936 0.517603 0.526242 0.529341 0.536809 0.554480 0.572786 0.590699 0.599045 0.601171 0.610931 0.620722 0.637829 0.683112 0.692619 0.717104 0.718671 0.738847 0.756866 0.775227 0.783769 0.787919 0.814857 0.830497 0.839578 0.854271 0.871526 0.886685 0.896482 0.904005 0.914998 0.916317 0.928590 0.931356 0.933944 0.966226 0.971780 0.988304 0.998231 1.009114 1.027958 1.043387 1.056916 1.068414 1.080098 1.086431 1.103817 1.109467 1.119763 1.124498 1.127119 1.138857 1.152530 1.166349 1.167226 1.177935 1.184916 1.191875 1.210816 1.216922 1.277930 1.331977 1.394577 1.409324 1.470483 1.704547 1.706420 1.742414 1.772839 5.143637 5.157662 5.228734 7.395433 22.279383 22.478727 22.506706 22.517068 22.525698 22.527940 22.537721 22.576650 22.597118 22.602679 22.646883 22.661989 22.707109 22.786978 31.503777 41.534833 41.553547 41.565993 41.572690 191.633275 121.096299 29.117540 29.117493 29.117292 29.117586 22.046709 15.956598 15.955500 15.955448 15.955037 15.958509 15.958499 15.958086 15.958449 15.958016 15.957200 15.957244 15.953739 15.953013 15.953053 18.392822 17.453590 17.459702 17.473604 2.409577 2.540184 2.644054 2.398635 2.038783 1.608771 1.761604 1.487666 1.737245 1.724565 1.641707 1.761135 1.663451 1.744782 1.492802 1.789403 1.653346 1.642739 1.534427 1.442224 1.638187 1.522193 1.400682 1.592341 1.349943 1.289290 1.193599 1.190227 1.315489 1.236541 1.407749 1.358682 1.240272 1.275929 1.239428 1.224386 1.336709 1.530455 1.647299 1.382888 1.458598 1.491623 1.914575 1.765072 1.585429 1.815147 1.816645 2.089134 2.041265 2.143157 2.051424 1.849594 1.957155 2.210981 1.933835 1.797493 1.640513 2.106166 1.940642 2.025804 2.090372 1.936321 2.012821 1.727666 1.131926 1.311307 1.531093 1.392906 1.411543 1.507830 1.228448 1.258102 1.388451 1.444222 1.273510 1.273381 1.219347 1.607586 1.384469 1.491885 1.279880 1.394072 1.287652 1.538829 1.361761 1.211740 1.312493 2.193728 1.796059 1.355319 1.633362 1.329820 1.505283 1.982367 1.289393 1.519280 1.508594 1.424680 1.506004 1.598755 1.438691 1.702326 1.552957 1.879643 1.828642 1.826982 1.747443 1.671843 1.852307 2.191193 1.526402 2.018019 1.540733 1.549843 1.994527 1.903496 2.250652 1.951022 2.249202 2.150025 2.061067 2.482682 2.784270 2.003719 2.245177 1.834969 2.302371 2.111344 1.873037 2.006860 2.242675 2.073870 2.123401 1.857866 2.473137 2.709378 2.107582 2.898486 2.522626 2.406789 2.429817 2.451907 2.210539 2.501567 2.147885 2.583723 2.504119 2.467502 2.626168 2.517444 2.384926 2.673341 2.662807 2.546486 2.805593 2.951133 2.883546 2.745252 3.000179 2.814961 2.841808 2.786923 2.955330 2.924540 2.685824 2.931818 2.884010 2.814107 2.890198 2.980119 2.962373 2.700346 2.627998 2.698590 2.764818 2.651851 2.709045 2.679775 2.858607 2.702847 2.741917 2.839967 2.731568 2.684941 2.748859 2.769292 2.749589 2.800432 2.772775 2.762200 2.876397 2.994485 2.951529 3.810102 5.375725 5.188866 5.429911 5.444570 13.852733 13.886036 13.873285 29.713133 57.406572 57.409880 57.396439 57.404692 57.392319 57.392466 57.408778 57.408755 57.387400 57.393601 57.386015 57.391022 57.399881 57.385036 80.072849 105.843292 105.840751 105.842774 105.841425 495.161325 1.291988108142D+03 PT16411.400S 2017-08-22T01:06:01.000+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 30 31 32 33 34 35 36 37 38 39 S 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 0.241343 -0.232981 -0.290328 -0.262066 -0.253250 -0.111662 -0.347167 -0.349305 -0.706710 -0.708111 0.066479 0.452347 -0.579554 -0.583465 0.288527 0.306449 -0.007951 -0.536641 -0.533280 -0.530164 0.253815 0.243515 0.237676 0.269097 0.265845 0.268325 0.277619 0.268870 0.270811 0.266719 0.231232 0.237494 0.226906 0.222239 0.210521 0.240565 0.245882 0.207651 0.232708 0.00000 -14.03521 -9.99970 -9.97120 -9.97033 -9.97002 -9.94953 -9.94660 -9.94633 -9.93768 -9.93621 -9.93153 -9.92726 -9.92718 -9.91519 -9.90966 -7.67607 -5.69925 -5.69514 -5.68474 -0.97700 -0.95881 -0.94830 -0.94400 -0.85914 -0.78576 -0.73415 -0.71140 -0.69701 -0.69378 -0.65181 -0.63253 -0.62341 -0.61742 -0.58873 -0.56476 -0.54905 -0.53904 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74105 1.22734 0.97778 1.00870 1.07242 0.86330 1.79270 1.81151 1.79079 0.21230 0.20941 0.21244 0.62023 0.86082 0.59758 0.47847 0.94671 0.39842 1.13252 0.85919 0.97069 0.87457 1.28285 1.04895 1.04224 0.42892 0.39154 0.24534 1.13233 0.85941 0.94067 0.91717 1.10509 1.16760 1.15213 0.27546 0.34880 0.40717 1.13233 0.85941 0.94241 0.90669 1.10790 1.08135 1.23898 0.27775 0.32837 0.41194 1.13232 0.85943 0.93744 0.92301 1.05866 1.34281 1.02660 0.30864 0.46460 0.25555 1.15923 0.83107 0.82050 0.70655 0.98184 1.14045 0.94412 0.14136 0.37124 0.04194 1.17431 0.81423 0.73300 0.62372 0.94739 0.92693 0.76315 0.14774 0.15686 0.04843 1.17430 0.81425 0.73285 0.61328 0.77858 0.89975 0.96156 0.02646 0.13962 0.19909 1.17434 0.81421 0.71553 0.78480 0.79315 0.91095 0.93417 0.11024 0.20598 0.22875 1.17434 0.81422 0.71697 0.77587 0.91828 0.92758 0.79169 0.18243 0.23456 0.13143 1.17452 0.81396 0.78669 0.27587 0.88712 0.75864 0.84552 0.10628 0.17664 0.04120 1.17434 0.81392 0.75314 0.42927 0.88605 0.89631 0.82775 -0.06325 -0.20264 0.11049 1.17434 0.81394 0.74832 0.60100 0.89908 0.90476 0.82296 0.18667 0.20990 0.20381 1.17432 0.81394 0.74437 0.58715 0.89940 0.91426 0.82116 0.13045 0.21329 0.23019 1.17442 0.81388 0.76454 0.34524 0.90634 0.83055 0.80276 -0.06169 0.00328 0.14455 1.17443 0.81387 0.76604 0.35656 0.91907 0.77249 0.84568 -0.06990 0.01084 0.15140 1.17437 0.81389 0.75808 0.37183 0.76532 0.91434 0.87114 0.01063 0.10408 0.18016 1.17438 0.81431 0.74699 0.69674 0.78293 0.92288 0.91996 0.11336 0.16981 0.18618 1.17438 0.81431 0.74814 0.69407 0.75947 0.97766 0.88941 0.09971 0.21138 0.15560 1.17438 0.81430 0.74715 0.69785 0.96803 0.97133 0.68363 0.20869 0.19288 0.06610 0.51263 0.22830 0.51106 0.25965 0.51174 0.25665 0.50544 0.23038 0.50857 0.23508 0.50833 0.22842 0.50829 0.21066 0.50884 0.23532 0.50759 0.20345 0.51103 0.21138 0.51389 0.25558 0.50941 0.23742 0.51253 0.26199 0.51260 0.26839 0.50825 0.23184 0.51401 0.25528 0.50969 0.23575 0.51219 0.25466 0.51405 0.25622 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 S 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 0.178009 -0.276826 -0.305835 -0.287126 -0.309043 -0.138308 -0.335773 -0.339749 -0.672122 -0.667375 0.133567 0.374633 -0.564780 -0.528540 0.276131 0.259531 0.036154 -0.527534 -0.524118 -0.524343 0.259068 0.229284 0.231615 0.264175 0.256352 0.263255 0.281053 0.255841 0.288952 0.277587 0.230531 0.253174 0.225489 0.219004 0.259913 0.230711 0.254565 0.233151 0.229729 0.00000 1.44635976e+00 -5.21634001e-01 8.98072710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6763 -1.3259 2.2827 4.5259 -116.2186 -123.1642 -129.1452 4.1708 2.6058 1.1680 6.6240 -0.3216 -6.3025 4.1708 2.6058 1.1680 273.7471 -67.9332 -49.1617 69.8051 -31.8735 -63.3221 94.3073 -0.4959 -33.8230 -5.9081 -8130.3772 -1411.1825 -1343.2639 -249.7885 686.7008 -388.4322 167.1660 179.2163 199.8738 -1466.8568 -1586.2817 -435.7479 51.9579 69.9712 -77.9353 0 -1297.3305229 3.438E-9 1.099E-5 4.9248077,-0.2390658,-4.6857419,3.1008984,1.9373188,0.8683981 C01 [X(C14H19N1O4S1)] 1.4463598 -0.521634 0.8980727 @ 0.000004298 0.000004554 0.000015062 -0.000010767 0.000008507 -0.000001757 -0.000017569 -0.000028951 -0.000040674 0.000001784 0.000014488 -0.000011741 0.000032465 0.000000429 0.000002347 0.000001273 0.000010651 0.000003174 0.000015308 0.000004023 0.000021697 -0.000023204 0.000010098 -0.000008007 0.000003966 -0.000001432 0.000011543 -0.000000452 -0.000000526 0.000006552 0.000001142 -0.000006864 0.000007046 0.000001686 -0.000002056 0.000007037 0.000005299 0.000013084 0.000008842 -0.000014348 -0.000001701 0.000013949 0.000019684 0.000007692 0.000005241 -0.000007884 -0.000026389 0.000004768 -0.000026872 0.000017677 -0.000023471 0.000013137 0.000006906 0.000005112 -0.000006851 -0.000020586 0.000012130 -0.000002439 -0.000001302 -0.000021526 0.000006330 -0.000003624 -0.000000525 -0.000004193 0.000004529 0.000001479 0.000001942 0.000002792 0.000001830 -0.000004894 0.000005432 0.000004062 0.000007448 -0.000000671 0.000009382 0.000003739 -0.000001385 0.000007834 0.000000209 0.000005680 0.000014641 -0.000002787 0.000008485 0.000013253 -0.000003261 0.000003024 0.000002385 0.000000931 -0.000001032 -0.000005672 -0.000002613 -0.000007088 -0.000013704 -0.000004250 -0.000009887 -0.000015100 -0.000004488 -0.000004214 -0.000011418 -0.000012317 0.000007582 -0.000010420 0.000002626 0.000008714 -0.000001932 0.000010845 0.000003230 -0.000001843 0.000002429 -0.000011280 -0.000004129 0.000006182 -0.000011573 -0.000001545 0.000006466 -0.000007018 -0.000005901 278.2190999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000116301 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2190999999998 0 1 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24755.inp" -scrdir="/scratch/" chk=000116301-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 000116301 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 32 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 31.9720718 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 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 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| 0.000142 0.000048 0.103244 0.027603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.7421384252 246 568 246 79 79 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 39 39 39 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 0 278.2190999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996700 0.000000 7.939824 5.952971 0.000000 8.374100 5.170215 4.957234 0.000000 9.123713 6.448869 2.893559 2.888105 0.000000 3.245558 2.331044 5.362109 6.036885 6.602313 0.000000 2.858696 3.687926 5.088245 6.304902 6.505325 1.481485 0.000000 2.845076 2.763573 6.727756 7.303387 8.041863 1.483113 2.506693 0.000000 1.891471 4.427323 6.309494 6.819625 7.362182 2.509290 1.543536 3.061023 0.000000 1.896848 3.586997 7.840279 7.847996 8.895515 2.514110 3.078053 1.538710 2.811350 0.000000 4.419447 1.274873 4.982998 4.902559 5.764066 1.399155 2.555718 2.468408 3.499246 3.424222 0.000000 5.416795 2.414535 3.723503 3.709856 4.256944 2.502655 3.019341 3.852935 4.047579 4.769983 1.509464 0.000000 6.290767 2.929827 4.233798 2.403015 3.743365 3.676124 4.164556 4.927077 4.877609 5.610141 2.502955 1.413669 0.000000 5.963982 3.585714 2.419692 4.237880 3.759565 3.086923 3.195021 4.480097 4.477805 5.573609 2.563838 1.417434 2.446998 0.000000 7.185487 4.755359 1.414209 3.764330 2.474648 4.462367 4.395002 5.879998 5.548507 6.915370 3.846033 2.447373 2.820172 1.408906 0.000000 7.453015 4.294293 3.762024 1.404338 2.454623 4.892937 5.141343 6.232601 5.867579 6.944623 3.814472 2.456068 1.412020 2.836480 2.456268 0.000000 7.844674 5.064800 2.474090 2.485388 1.414191 5.216308 5.232726 6.642642 6.150927 7.516616 4.350375 2.843456 2.455083 2.461881 1.424742 1.425329 0.000000 9.278547 6.767531 1.482911 5.442244 3.083632 6.505892 6.421424 7.799941 7.709847 9.018154 5.974766 4.720515 5.065742 3.511631 2.444667 4.410696 3.096411 0.000000 9.764034 6.162612 5.428891 1.480866 2.978639 7.234455 7.587611 8.476518 8.223361 9.134424 6.020136 4.801393 3.576303 5.142551 4.436614 2.461594 3.090625 5.521818 0.000000 9.267624 7.360580 3.142256 3.843576 1.485315 7.112032 6.703192 8.592498 7.413141 9.340608 6.502597 5.020623 4.652496 4.385081 3.113826 3.474174 2.429788 3.571165 4.126331 0.000000 3.826323 3.929788 4.152746 5.550910 5.500146 2.117436 1.101201 3.437209 2.166622 4.075165 2.673636 2.533568 3.604575 2.457334 3.471023 4.356018 4.292744 5.547145 6.811088 5.620071 0.000000 3.038940 4.426353 5.274528 7.224547 7.103706 2.118382 1.107648 2.750289 2.177232 3.452286 3.340030 3.814746 5.081271 3.671939 4.845554 5.984904 5.882471 6.569277 8.443729 7.234023 1.790390 0.000000 3.014176 3.686687 6.873403 8.111811 8.536480 2.111197 2.735314 1.106820 3.418018 2.176327 3.269575 4.502879 5.722751 4.833121 6.226641 6.946180 7.168194 7.926432 9.252693 9.016267 3.714091 2.512102 0.000000 3.824922 2.286103 7.026488 7.295303 8.203969 2.093182 3.419448 1.103377 4.055397 2.172507 2.494326 3.971809 4.932548 4.722461 6.107132 6.280156 6.792117 7.948826 8.358049 8.925587 4.204283 3.714005 1.805780 0.000000 2.430220 5.459260 6.454357 7.305619 7.581693 3.459067 2.187657 4.049686 1.103052 3.785425 4.443684 4.757627 5.557724 4.959358 5.866145 6.368922 6.492566 7.909633 8.713993 7.415705 2.515030 2.500623 4.222271 5.086781 0.000000 2.476335 4.188287 6.446909 6.150294 7.052662 2.789593 2.192925 3.452779 1.103921 3.039382 3.385108 3.839191 4.371866 4.531199 5.508627 5.367021 5.859433 7.827756 7.597476 7.149204 2.514955 3.100062 4.083688 4.274433 1.798374 0.000000 2.483409 3.266798 7.967815 7.286646 8.659353 2.789922 3.463088 2.190027 3.040660 1.102609 3.301570 4.600738 5.184024 5.627143 6.898062 6.539688 7.295666 9.132791 8.585876 9.156343 4.289212 4.108414 3.099197 2.518390 4.068698 2.854341 0.000000 2.433381 4.319218 8.809585 8.855445 9.942766 3.465902 4.067709 2.188871 3.783235 1.102622 4.347544 5.763639 6.607087 6.548583 7.917849 7.967260 8.552140 9.944696 10.109540 10.419868 5.107273 4.260784 2.511835 2.537481 4.661428 4.064914 1.798107 0.000000 6.290299 2.718510 5.326492 2.601105 4.616423 3.929165 4.592857 4.969033 5.070743 5.444879 2.697207 2.179987 1.093268 3.440343 3.912741 2.164545 3.440141 6.119506 3.775428 5.534358 4.226186 5.590549 5.902180 4.860097 5.851191 4.402648 4.831730 6.386289 0.000000 5.724660 3.891050 2.607790 5.331938 4.626804 2.919080 2.928195 4.176190 4.393416 5.406076 2.820475 2.199424 3.449816 1.094384 2.154780 3.929775 3.440138 3.682605 6.202085 5.119612 2.369668 3.078714 4.284392 4.497850 4.825529 4.706862 5.672610 6.305806 4.361397 0.000000 9.827371 7.693945 2.066652 6.436831 3.886280 7.209857 6.980121 8.475245 8.266312 9.703545 6.832669 5.634021 6.073237 4.329155 3.333864 5.423039 4.056802 1.100528 6.505924 4.041739 6.108442 6.988514 8.486904 8.694632 8.352988 8.480786 9.902241 10.613345 7.144697 4.309005 0.000000 9.871895 7.097571 2.142339 4.935893 2.398246 7.080251 7.038258 8.423132 8.232254 9.573450 6.388710 5.017048 5.053243 4.002051 2.731418 4.136812 2.836610 1.104362 4.792005 3.028006 6.108291 7.321077 8.665199 8.527212 8.446414 8.213589 9.571885 10.535184 6.055693 4.420495 1.812962 0.000000 9.279055 6.394970 2.131256 5.698633 3.741738 6.324719 6.460603 7.503949 7.850978 8.824532 5.736611 4.635453 5.076340 3.500517 2.752970 4.615026 3.501284 1.106251 5.724742 4.498788 5.716777 6.572174 7.604354 7.525045 8.173948 8.001652 8.967602 9.684076 6.074738 3.561932 1.806919 1.810914 0.000000 9.897960 5.838735 5.638161 2.129235 3.553219 7.179877 7.729953 8.324097 8.474952 9.072554 5.875343 4.781936 3.625947 5.183953 4.619415 2.775658 3.453537 5.588287 1.106832 4.886229 7.044799 8.556875 9.098978 8.068892 9.071774 7.891365 8.535407 9.986827 3.744803 6.192983 6.624657 4.918596 5.576574 0.000000 10.197355 6.777803 4.948993 2.139060 2.270823 7.614819 7.834943 8.935867 8.559686 9.683623 6.482299 5.125543 4.080346 5.166663 4.199470 2.761865 2.850568 4.879470 1.102331 3.393558 6.961152 8.605470 9.621330 8.883175 8.953801 8.024111 9.226928 10.687373 4.516642 6.175894 5.781939 4.020905 5.207153 1.813220 0.000000 10.367141 6.877270 6.442669 2.059855 3.844345 8.022504 8.360308 9.227871 8.849211 9.757047 6.808756 5.669736 4.350137 6.123500 5.450432 3.336198 4.068846 6.558576 1.100426 4.785794 7.603782 9.272813 10.063726 9.106043 9.324408 8.125746 9.117122 10.723837 4.346282 7.201236 7.509702 5.779460 6.804293 1.806115 1.813169 0.000000 8.941803 7.386507 2.474870 4.616476 2.138149 6.839990 6.299449 8.311037 7.097363 9.123901 6.408299 4.980180 4.925256 4.090789 2.850162 3.951699 2.709156 3.068817 5.019753 1.104578 5.206686 6.683072 8.609214 8.720308 7.017027 6.994538 9.068611 10.187222 5.906905 4.624889 3.343554 2.826631 4.091297 5.667678 4.319667 5.772452 0.000000 8.854522 7.276561 3.821890 3.602194 2.132314 6.978377 6.486790 8.452093 6.980714 9.030537 6.410089 4.991454 4.505750 4.584339 3.524518 3.407079 2.728118 4.511224 4.149406 1.105360 5.416416 7.116153 8.947153 8.845907 6.937138 6.608655 8.772159 10.127865 5.271027 5.383554 5.016963 4.053200 5.389257 5.045630 3.620064 4.648430 1.813679 0.000000 10.362756 8.352654 3.925496 4.459319 2.070744 8.194475 7.799316 9.672349 8.502984 10.433583 7.544871 6.048439 5.597442 5.401259 4.068881 4.320811 3.326325 4.017017 4.426850 1.100582 6.714234 8.307963 10.090935 9.976241 8.477206 8.224697 10.232174 11.511924 6.432915 6.113419 4.343783 3.278436 4.974160 5.214531 3.519566 4.962808 1.812316 1.808055 0.000000 C14H19NO4S 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 0 278.2190999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39SO1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5575375 0.1470308 0.1356222 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= 13203 NPrTT= 66179 LenC2= 11370 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1297.01732775306 -1296.78321885242 0.234108900640 -1297.15335263634 -0.370133783921 -1297.25054626656 -0.097193630224 -1297.31276783008 -0.062221563517 -1297.32877374776 -0.016005917684 -1297.33012461693 -0.001350869169 -1297.33035240567 -0.000227788738 -1297.33038813579 -0.000035730123 -1297.33048501430 -0.000096878509 -1297.33048262443 0.000002389874 -1297.33048558733 -0.000002962904 -1297.33048559147 -0.000000004138 -1297.33048566716 -0.000000075693 -1297.33048567330 -0.000000006134 -1297.33048567359 -0.000000000289 -1297.33048567362 -0.000000000030 -1297.33048567362 0.000000000000 -1297.33048567 18 1.291988454063e+03 -6.467980415838e+03 2.167919337676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063801. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.91D+02 7.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.65D+02 1.85D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.43D-01 7.65D-02. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.21D-04 1.56D-03. 79 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.99D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.01D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.47D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.042 -1.227 183.247 15.669 -4.240 143.099 402.934 0.543 371.197 40.869 -17.634 247.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3399.300S 2017-08-22T01:20:23.000+02:00 -88.07515 -18.79387 -18.78961 -18.78292 -18.73020 -14.03519 -9.99968 -9.97119 -9.97032 -9.97001 -9.94952 -9.94660 -9.94633 -9.93768 -9.93621 -9.93152 -9.92726 -9.92717 -9.91519 -9.90966 -7.67606 -5.69924 -5.69513 -5.68473 -0.97700 -0.95881 -0.94830 -0.94399 -0.85913 -0.78576 -0.73415 -0.71140 -0.69701 -0.69378 -0.65180 -0.63252 -0.62341 -0.61741 -0.58873 -0.56475 -0.54905 -0.53903 -0.49401 -0.47970 -0.46730 -0.46073 -0.44020 -0.43406 -0.42689 -0.42244 -0.41708 -0.40931 -0.40482 -0.39880 -0.39188 -0.38989 -0.38940 -0.37969 -0.37696 -0.36945 -0.35587 -0.35171 -0.34090 -0.34025 -0.32797 -0.32645 -0.31058 -0.30456 -0.30073 -0.28616 -0.27130 -0.26142 -0.24528 -0.23008 -0.21561 -0.21181 -0.20112 -0.19799 -0.18636 -0.06725 -0.04134 -0.00689 0.00479 0.01610 0.02102 0.04645 0.05570 0.07454 0.08503 0.09185 0.09970 0.10311 0.10956 0.11135 0.11806 0.12745 0.12838 0.13704 0.14373 0.14784 0.15120 0.15831 0.16027 0.16483 0.16610 0.16718 0.17141 0.17360 0.17940 0.18255 0.19094 0.19446 0.20050 0.20488 0.21143 0.21646 0.22525 0.23452 0.24045 0.24114 0.25714 0.25992 0.26409 0.27466 0.28027 0.28374 0.28853 0.29528 0.29708 0.30283 0.30629 0.31044 0.31561 0.32321 0.32964 0.34586 0.34962 0.35333 0.36507 0.37433 0.37834 0.38957 0.40073 0.40494 0.41264 0.42232 0.43241 0.45354 0.45566 0.46539 0.47246 0.47507 0.49141 0.50199 0.51763 0.52625 0.52935 0.53685 0.55452 0.57277 0.59068 0.59907 0.60120 0.61095 0.62077 0.63780 0.68316 0.69264 0.71713 0.71869 0.73888 0.75690 0.77528 0.78377 0.78791 0.81487 0.83051 0.83958 0.85432 0.87153 0.88669 0.89649 0.90400 0.91500 0.91632 0.92858 0.93136 0.93395 0.96625 0.97179 0.98831 0.99822 1.00911 1.02797 1.04342 1.05692 1.06841 1.08010 1.08643 1.10382 1.10947 1.11978 1.12448 1.12710 1.13886 1.15255 1.16639 1.16724 1.17792 1.18490 1.19188 1.21081 1.21692 1.27793 1.33200 1.39458 1.40934 1.47052 1.70458 1.70643 1.74245 1.77282 5.14365 5.15769 5.22877 7.39545 22.27939 22.47873 22.50672 22.51708 22.52570 22.52795 22.53772 22.57666 22.59712 22.60268 22.64688 22.66200 22.70711 22.78699 31.50379 41.53483 41.55354 41.56600 41.57269 191.63329 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 S 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 0.178056 -0.276913 -0.305840 -0.287087 -0.308960 -0.138393 -0.335935 -0.339591 -0.672037 -0.667481 0.133750 0.374712 -0.564829 -0.528419 0.276061 0.259676 0.035852 -0.527478 -0.524106 -0.524158 0.259115 0.229304 0.231556 0.264163 0.256344 0.263226 0.281045 0.255851 0.288917 0.277571 0.230505 0.253157 0.225479 0.218987 0.259912 0.230706 0.254500 0.233125 0.229656 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 S O O O O N C C C C C C C C C C C C C C 0.178056 -0.276913 -0.305840 -0.287087 -0.308960 -0.138393 0.152483 0.156128 -0.152466 -0.130585 0.133750 0.374712 -0.275912 -0.250848 0.276061 0.259676 0.035852 0.181663 0.185499 0.193124 0.00000 1.31326315e+00 -1.18013387e+00 2.29892797e-01 2.59041799e+02 -1.22708824e+00 1.83247292e+02 1.56694909e+01 -4.23972402e+00 1.43099447e+02 -13.2903 -7.4272 -3.5071 -0.0010 -0.0006 0.0018 21.2866 35.7252 47.9040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0908 35.2397 47.8833 61.9933 71.9384 78.7359 86.6363 93.8205 134.7442 145.3292 156.5674 159.1698 169.8168 182.6273 196.4643 211.2803 235.9513 244.6530 280.5030 315.5818 322.5078 328.6667 364.6970 394.5447 401.4758 402.9739 429.5728 495.7091 518.3194 533.8361 578.5359 599.3296 607.5673 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