Gaussian 09 GINC-KIMIK2024 CBGUSER 000227305 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2297999999998 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15983.inp" -scrdir="/scratch/" chk=000227305.chk nprocshared=4 mem=7500MB #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 000227305 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 32 16 16 16 16 14 12 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 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 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 2 0 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 (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 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 2 3 6 11 21 44 21 15 36 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 14 34 35 37 38 39 16 17 18 40 19 41 20 42 20 43 21 1.4556 1.4543 1.7198 1.7632 1.3613 0.981 1.2353 1.4388 1.029 1.53 1.5326 1.097 1.0971 1.5305 1.0966 1.0966 1.5227 1.0975 1.0975 1.5297 1.0968 1.0968 1.0948 1.0941 1.5286 1.0968 1.0968 1.5204 1.0963 1.0962 1.0946 1.0947 1.0945 1.3949 1.3949 1.3948 1.087 1.3948 1.0868 1.3949 1.0869 1.3949 1.0863 1.4542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 21 1 1 15 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 1 1 1 9 9 30 10 10 10 13 13 32 12 12 12 14 14 34 13 13 13 37 37 38 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 11 6 11 11 44 15 36 36 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 37 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 21 21 5 20 20 119.9043 107.7321 107.4454 110.7922 108.4574 100.7736 111.8337 117.7373 115.1682 113.6113 113.6022 109.1638 109.4602 109.0158 108.6291 106.742 111.1842 109.4341 109.5599 109.8939 109.4933 107.1885 115.5843 108.6879 108.426 109.0698 108.8247 105.8062 111.3543 109.4786 109.6509 109.4999 109.6088 107.1532 113.0308 107.4838 107.8925 110.1622 109.2868 108.8784 111.3175 109.4865 109.6584 109.6663 109.4824 107.1359 111.4968 109.8648 109.8664 109.0758 109.2155 107.219 110.9904 111.0084 110.258 108.3139 108.0886 108.0756 119.9904 120.005 120.0046 119.9955 120.6126 119.3918 119.9999 120.8245 119.1708 120.0036 118.8618 121.1346 119.9974 117.5758 122.4265 119.999 119.9904 120.0106 122.0938 112.4791 125.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2 2 3 3 11 11 2 2 2 3 3 3 6 6 6 44 44 1 1 36 36 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 6 6 17 17 6 6 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 21 21 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 15 36 15 36 15 36 9 30 31 9 30 31 9 30 31 5 20 16 17 16 17 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 21 19 21 18 21 18 21 4 5 4 5 -169.3257 52.3359 -36.3806 -174.7189 78.2637 -60.0747 67.3709 -54.4035 -171.6724 -63.6107 174.6148 57.3459 -179.9993 58.2263 -59.0426 -0.0216 -179.9642 -108.8007 71.2231 30.1589 -149.8173 176.2641 -62.1533 55.0996 -61.8465 59.7362 176.989 54.6559 176.2385 -66.5086 177.3761 -59.644 54.924 55.4045 178.3844 -67.0476 -60.5536 62.4262 176.9942 178.6504 57.4215 -59.8675 57.3364 -63.8925 178.8184 -60.1461 178.625 61.3359 -178.0066 -57.7509 61.831 59.2156 179.4713 -60.9468 -55.7666 64.4891 -175.929 -178.6348 59.946 -57.331 -57.4184 -178.8375 63.8855 59.8586 -61.5605 -178.8375 -178.6378 -57.5886 60.1358 -57.3235 63.7256 -178.5499 59.9557 -178.9951 -61.2707 -60.21 60.3116 -179.9515 178.2817 -61.1966 58.5403 61.3946 -178.0837 -58.3468 -179.9843 0.1048 -0.008 -179.919 179.9843 0.7931 0.008 -179.1831 0.0059 -179.9631 179.9179 -0.0511 -0.0059 -179.8325 179.1986 -0.628 -0.0038 -179.9728 179.9645 -0.0045 0.0038 179.9728 179.8217 -0.2092 179.9379 -0.0024 -0.0311 -179.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 11716 LenP2D= 35522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00147 0.00279 0.00347 0.00367 0.00373 0.00387 0.00417 0.00494 0.00650 0.01368 0.01846 0.01922 0.02073 0.02126 0.02158 0.02161 0.02166 0.02201 0.02203 0.02301 0.02608 0.03482 0.03492 0.03523 0.03559 0.03672 0.03838 0.04297 0.04563 0.04807 0.04822 0.04828 0.04843 0.04881 0.04912 0.05474 0.05547 0.05612 0.05788 0.07925 0.08207 0.08246 0.08405 0.08427 0.08441 0.08467 0.09073 0.10362 0.11677 0.11991 0.12063 0.12208 0.12272 0.12279 0.12306 0.12329 0.12940 0.15321 0.15876 0.15987 0.16003 0.16007 0.16062 0.16132 0.16261 0.16480 0.17959 0.20550 0.21506 0.21720 0.21910 0.21928 0.22009 0.22160 0.22320 0.22842 0.23358 0.23671 0.24379 0.24964 0.25364 0.27358 0.29278 0.29433 0.29507 0.29656 0.29911 0.30298 0.31074 0.33897 0.33948 0.34007 0.34029 0.34036 0.34042 0.34053 0.34060 0.34091 0.34097 0.34126 0.34191 0.34270 0.34283 0.34294 0.34390 0.34681 0.34892 0.35176 0.35255 0.35419 0.36779 0.38702 0.42576 0.42797 0.43704 0.45970 0.46424 0.47048 0.48298 0.51031 0.51958 0.52652 0.63544 0.73139 0.89279 RFO step: Lambda=-1.13640059D-08. 1 2 3 0.00181871 0.00000115 0.00000000 0.00000042 0.00000002 0.00000002 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 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.08299 3.07412 3.79160 3.64999 2.65722 1.87924 2.37404 2.67675 1.96514 2.92223 2.93136 2.09625 2.09618 2.92001 2.09649 2.09660 2.88708 2.09158 2.09129 2.92072 2.09796 2.09789 2.08232 2.08183 2.92125 2.09786 2.09777 2.91772 2.09618 2.09626 2.09080 2.09088 2.08907 2.69830 2.69332 2.65095 2.07267 2.65179 2.06622 2.68460 2.06861 2.68566 2.06565 2.80242 2.11795 1.87717 1.89286 1.91711 1.89115 1.72742 1.89442 2.02660 1.75613 1.96213 1.95431 1.90787 1.90771 1.91545 1.91419 1.86198 1.97107 1.90757 1.90748 1.90922 1.90833 1.85666 1.93029 1.91062 1.91295 1.91665 1.91623 1.87630 1.97441 1.90931 1.90862 1.90622 1.90606 1.85545 1.91927 1.80113 1.79583 1.99358 1.99640 1.93639 1.97614 1.90868 1.90866 1.90584 1.90625 1.85432 1.97111 1.90522 1.90548 1.91184 1.91177 1.85478 1.93713 1.93730 1.94628 1.87787 1.88126 1.88120 2.10944 2.08833 2.08412 2.09824 2.08730 2.09759 2.09595 2.08469 2.10254 2.09750 2.11371 2.07183 2.10053 2.10384 2.07877 2.08928 2.06238 2.13152 2.11922 1.96578 2.19819 -2.03427 0.08818 0.30392 2.42637 2.28177 -1.87896 1.14608 -0.98753 -3.00323 -1.18422 2.96535 0.94965 3.10083 0.96722 -1.04848 -0.00580 3.13634 2.06947 -1.12699 0.06050 -3.13596 3.13012 -1.02356 1.00182 -1.02665 1.10286 3.12824 1.00541 3.13492 -1.12289 3.13926 -1.02981 1.02413 1.01719 3.13131 -1.09793 -1.02294 1.09118 -3.13806 3.13807 1.00889 -1.01665 1.00948 -1.11969 3.13795 -1.01730 3.13671 1.11117 3.12943 -1.13868 1.11929 1.01889 3.03396 -0.99125 -1.04057 0.97450 -3.05071 3.13478 1.00538 -1.01847 -1.01750 3.13628 1.11243 1.00488 -1.12453 3.13481 3.13890 -1.01309 1.00761 -1.01329 1.11790 3.13861 1.00763 3.13882 -1.12366 -1.04497 1.04258 3.14042 3.11075 -1.08489 1.01295 1.08279 -3.11285 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0.00001 -0.00004 -0.00004 -0.00001 -0.00002 3.08310 3.07401 3.79161 3.64986 2.65720 1.87924 2.37404 2.67673 1.96511 2.92222 2.93138 2.09624 2.09619 2.92001 2.09649 2.09660 2.88706 2.09157 2.09129 2.92072 2.09795 2.09789 2.08231 2.08184 2.92125 2.09785 2.09777 2.91771 2.09619 2.09625 2.09081 2.09088 2.08907 2.69831 2.69328 2.65094 2.07267 2.65181 2.06623 2.68461 2.06861 2.68564 2.06564 2.80243 2.11808 1.87690 1.89284 1.91719 1.89113 1.72751 1.89444 2.02650 1.75606 1.96212 1.95432 1.90786 1.90770 1.91541 1.91425 1.86198 1.97107 1.90754 1.90750 1.90923 1.90834 1.85666 1.93029 1.91068 1.91293 1.91667 1.91616 1.87631 1.97441 1.90931 1.90863 1.90621 1.90605 1.85545 1.91931 1.80110 1.79585 1.99357 1.99638 1.93636 1.97612 1.90868 1.90866 1.90585 1.90624 1.85432 1.97112 1.90522 1.90547 1.91184 1.91177 1.85477 1.93715 1.93730 1.94628 1.87787 1.88125 1.88120 2.10953 2.08826 2.08411 2.09824 2.08727 2.09762 2.09600 2.08467 2.10252 2.09750 2.11373 2.07180 2.10050 2.10385 2.07880 2.08929 2.06234 2.13154 2.11921 1.96580 2.19817 -2.03590 0.08644 0.30231 2.42465 2.28021 -1.88063 1.14695 -0.98666 -3.00234 -1.18350 2.96607 0.95039 3.10142 0.96781 -1.04786 -0.00579 3.13634 2.06895 -1.12749 0.06015 -3.13629 3.13039 -1.02331 1.00206 -1.02644 1.10305 3.12842 1.00561 3.13509 -1.12272 3.13926 -1.02974 1.02424 1.01723 3.13142 -1.09779 -1.02291 1.09128 -3.13793 3.13836 1.00920 -1.01635 1.00982 -1.11934 3.13830 -1.01697 3.13705 1.11151 3.12995 -1.13816 1.11976 1.01932 3.03439 -0.99087 -1.04013 0.97494 -3.05032 3.13521 1.00579 -1.01806 -1.01707 3.13669 1.11284 1.00530 -1.12413 3.13520 3.13911 -1.01287 1.00782 -1.01307 1.11813 3.13882 1.00785 3.13905 -1.12344 -1.04479 1.04276 3.14060 3.11090 -1.08473 1.01311 1.08295 -3.11268 -1.01484 3.04661 -0.08327 -0.04027 3.11303 -3.07203 0.06981 0.01552 -3.12582 0.03647 -3.12388 -3.11690 0.00594 0.01283 -3.13775 -3.12902 0.00358 -0.00793 3.12860 -3.13121 0.00532 -0.01687 3.12999 3.13359 -0.00274 -3.13836 0.00380 -0.00196 3.14021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.007996 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230731e-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 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 2 3 6 11 21 44 21 15 36 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 14 34 35 37 38 39 16 17 18 40 19 41 20 42 20 43 21 1.6314 1.6268 2.0064 1.9315 1.4061 0.9945 1.2563 1.4165 1.0399 1.5464 1.5512 1.1093 1.1093 1.5452 1.1094 1.1095 1.5278 1.1068 1.1067 1.5456 1.1102 1.1102 1.1019 1.1017 1.5459 1.1101 1.1101 1.544 1.1093 1.1093 1.1064 1.1064 1.1055 1.4279 1.4252 1.4028 1.0968 1.4033 1.0934 1.4206 1.0947 1.4212 1.0931 1.483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 21 1 1 15 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 1 1 1 9 9 30 10 10 10 13 13 32 12 12 12 14 14 34 13 13 13 37 37 38 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 11 6 11 11 44 15 36 36 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 37 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 21 21 5 20 20 121.3496 107.554 108.4527 109.8423 108.3547 98.9741 108.5422 116.1157 100.6188 112.4216 111.9738 109.3131 109.304 109.7473 109.6751 106.6834 112.934 109.296 109.2905 109.3904 109.3393 106.3787 110.5974 109.4705 109.6042 109.8157 109.7921 107.5041 113.1253 109.3951 109.3557 109.2184 109.209 106.3095 109.966 103.1969 102.8934 114.2235 114.385 110.9467 113.2244 109.3591 109.3583 109.1963 109.2201 106.2445 112.9363 109.1608 109.1761 109.5404 109.5362 106.2712 110.9894 110.9994 111.5137 107.5943 107.788 107.7849 120.8618 119.6528 119.4116 120.2201 119.5933 120.1832 120.0894 119.4441 120.4665 120.178 121.1064 118.7072 120.3517 120.5414 119.105 119.7067 118.1655 122.1271 121.4223 112.631 125.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2 2 3 3 11 11 2 2 2 3 3 3 6 6 6 44 44 1 1 36 36 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 6 6 17 17 6 6 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 21 21 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 15 36 15 36 15 36 9 30 31 9 30 31 9 30 31 5 20 16 17 16 17 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 21 19 21 18 21 18 21 4 5 4 -116.5553 5.0523 17.413 139.0207 130.7357 -107.6567 65.6654 -56.5813 -172.0725 -67.851 169.9023 54.4111 177.6642 55.4175 -60.0737 -0.3322 179.6989 118.572 -64.5716 3.4666 -179.677 179.3426 -58.6455 57.4 -58.8227 63.1892 179.2347 57.6056 179.6175 -64.3371 179.8663 -59.0038 58.6784 58.2809 179.4108 -62.907 -58.6099 62.52 -179.7978 179.798 57.8051 -58.2498 57.8391 -64.1538 179.7914 -58.2869 179.7203 63.6654 179.3033 -65.2418 64.1307 58.3782 173.8331 -56.7944 -59.6202 55.8347 -174.7928 179.6098 57.6038 -58.3542 -58.2984 179.6956 63.7376 57.5754 -64.4307 179.6114 179.8459 -58.0457 57.732 -58.0572 64.0512 179.8289 57.7327 179.8411 -64.3812 -59.8723 59.7352 179.9329 178.2327 -62.1598 58.0378 62.0393 -178.3532 -58.1555 174.5505 -4.7765 -2.3134 178.3596 -176.0075 4.0148 0.8949 -179.0828 2.092 -178.9812 -178.585 0.3418 0.7341 -179.7823 -179.2884 0.1952 -0.4521 179.2567 -179.4044 0.3044 -0.9698 179.3334 179.5393 -0.1576 -179.8125 0.2203 -0.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455642 0.000000 1.454302 2.518869 0.000000 7.191593 8.512929 6.623294 0.000000 7.492974 8.842741 7.271743 2.272937 0.000000 1.719813 2.569353 2.616955 6.329638 6.477294 0.000000 4.158116 4.594482 4.615485 9.385206 9.000348 5.264541 0.000000 5.300173 5.541125 5.568898 10.601648 10.312232 6.609997 1.529953 0.000000 2.743824 3.195125 3.177641 8.644686 8.564279 4.091240 1.532635 2.562696 0.000000 6.636637 6.935711 6.946113 11.416175 10.888803 7.788194 2.524963 1.530477 3.909057 0.000000 1.763246 2.601323 2.616819 7.593553 7.444481 2.683374 2.585209 3.943897 1.522726 5.110072 0.000000 7.826989 8.002346 8.029028 12.704971 12.272230 9.112457 3.885849 2.527297 5.089328 1.529674 6.432769 0.000000 9.141283 9.364922 9.388081 13.640365 13.019100 10.311948 5.049683 3.886073 6.401437 2.525172 7.634888 1.528574 0.000000 10.347083 10.488807 10.514814 14.931930 14.400484 11.617736 6.366125 5.047526 7.609258 3.878394 8.935247 2.520238 1.520437 0.000000 2.707588 3.877973 3.020815 4.927826 5.061004 1.438756 5.768807 7.161393 4.741401 8.230929 3.334341 9.603883 10.729042 12.072934 0.000000 3.685705 4.864215 4.118232 4.756241 4.267170 2.453963 5.821221 7.298996 5.118499 8.153818 3.691342 9.609788 10.582158 11.998859 1.394860 0.000000 3.349181 4.527196 3.065744 4.067556 4.803592 2.454187 6.630812 7.909546 5.498330 9.043859 4.278742 10.341341 11.517666 12.802375 1.394911 2.416068 0.000000 4.870619 6.143180 5.006660 3.636043 2.874640 3.731813 6.721663 8.157095 6.137289 8.902916 4.829366 10.352162 11.242457 12.662184 2.415884 1.394826 2.789730 0.000000 4.621239 5.879959 4.184008 2.672886 3.623484 3.732005 7.433850 8.707703 6.457496 9.724654 5.291950 11.034623 12.127148 13.426072 2.415983 2.789849 1.394826 2.416068 0.000000 5.254454 6.572377 5.033926 2.341331 2.392392 4.228450 7.474571 8.821196 6.739228 9.659443 5.523831 11.039736 11.997360 13.359471 2.789694 2.416029 2.415974 1.394912 1.394937 0.000000 6.659588 8.002799 6.321625 1.361323 1.235336 5.682680 8.591233 9.889622 7.971179 10.620157 6.840384 11.978573 12.849877 14.201659 4.243924 3.746560 3.746695 2.467489 2.467761 1.454230 0.000000 4.437997 4.710190 5.184779 9.824338 9.263088 5.334390 1.097013 2.155485 2.155935 2.771947 2.799096 4.176557 5.175314 6.549633 5.942505 5.874887 6.975819 6.860194 7.823704 7.772447 8.925151 0.000000 4.476701 5.198474 4.780730 8.772909 8.264805 5.386169 1.097076 2.159330 2.150993 2.719156 2.831635 4.157776 5.142016 6.524383 5.616481 5.482654 6.433445 6.198103 7.053122 6.946983 7.945944 1.760791 0.000000 5.405463 5.352642 5.787974 11.299814 11.086851 6.799427 2.158653 1.096615 2.824431 2.164978 4.231721 2.749904 4.166394 5.161063 7.542866 7.799738 8.318300 8.779186 9.242978 9.453757 10.605049 2.479476 3.063211 0.000000 5.382828 5.725175 5.360856 10.379403 10.270048 6.803461 2.160272 1.096630 2.771884 2.159881 4.222598 2.766110 4.188777 5.178399 7.259910 7.499072 7.829687 8.268075 8.569090 8.772609 9.785879 3.061887 2.530801 1.765198 0.000000 2.932053 3.561333 2.825458 8.329650 8.460441 4.404491 2.152090 2.794196 1.097532 4.182594 2.148331 5.209559 6.576707 7.690822 4.875400 5.369469 5.370923 6.242460 6.243738 6.636692 7.796234 3.055764 2.480959 3.177265 2.553994 0.000000 2.898903 2.817991 3.470936 9.463506 9.480752 4.385255 2.148702 2.753645 1.097534 4.193944 2.145183 5.187345 6.574483 7.675539 5.291624 5.820706 6.043713 6.948641 7.136512 7.537183 8.831348 2.514302 3.049571 2.568426 3.030359 1.750821 0.000000 6.823532 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4.462820 2.476241 3.048888 5.422282 5.154969 1.780703 0.000000 7.901348 8.148066 7.904496 12.538547 12.254275 9.272476 4.187817 2.764274 5.213735 2.159249 6.624466 1.096845 2.160579 2.741669 9.696602 9.781026 10.299784 10.458063 10.944793 11.019629 11.911273 4.720717 4.375681 3.085473 2.549545 5.101046 5.354278 3.064456 2.498663 6.987558 6.796919 0.000000 7.885349 7.859524 8.169880 13.281776 12.919093 9.237178 4.162773 2.746063 5.213838 2.161405 6.600344 1.096792 2.158192 2.759666 9.878436 9.982770 10.644258 10.837056 11.449307 11.539430 12.564331 4.341724 4.681706 2.512036 3.085415 5.413332 5.078957 2.514908 3.066988 6.725646 6.991391 1.764917 0.000000 9.282037 9.668028 9.456001 13.213515 12.516260 10.368839 5.173887 4.180842 6.573756 2.748909 7.719677 2.162704 1.096305 2.145493 10.641124 10.397518 11.393454 10.934218 11.885279 11.667635 12.418852 5.369835 5.030591 4.705391 4.387468 6.681858 6.917955 3.054418 2.532540 7.874116 7.685805 2.518139 3.066431 0.000000 9.283397 9.438285 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8.077678 14.003682 15.176224 9.600137 4.249762 2.806089 5.258641 2.181456 6.634800 1.110137 2.179594 2.802976 10.566293 11.890827 10.393447 12.925727 11.560145 12.783089 14.055805 4.786108 4.444063 3.126900 2.580500 5.141594 5.439704 3.096095 2.537968 7.095689 6.863517 0.000000 8.049170 8.079625 8.407197 14.642506 15.585562 9.594786 4.251506 2.811941 5.268825 2.181410 6.640450 1.110089 2.179867 2.800780 10.721625 11.969363 10.781530 13.127402 12.051222 13.173905 14.531120 4.440813 4.783741 2.583933 3.141337 5.455414 5.155273 2.533380 3.095924 6.866119 7.095640 1.775999 0.000000 9.471444 9.953138 9.683664 15.087538 16.349907 10.708674 5.273960 4.247247 6.672820 2.808454 7.765492 2.178477 1.109253 2.181750 11.710398 13.080511 11.489474 14.114618 12.657031 13.929324 15.197054 5.464648 5.150858 4.783910 4.436655 6.786764 7.029744 3.136671 2.575728 8.026794 7.804331 2.532023 3.093643 0.000000 9.484024 9.715837 9.958806 15.679769 16.728171 10.701553 5.273162 4.249944 6.679291 2.806252 7.768124 2.178704 1.109292 2.181724 11.848398 13.149699 11.839215 14.297229 13.104588 14.286409 15.635286 5.162276 5.443769 4.447806 4.784043 7.026296 6.811084 2.579650 3.123741 7.822155 8.006595 3.093642 2.534850 1.774963 0.000000 2.424077 2.744728 3.648472 7.065638 6.843461 1.039909 5.941855 7.287662 4.808136 8.491684 3.480549 9.827512 11.058695 12.381191 2.052191 2.560115 3.343806 3.955530 4.501004 4.751742 6.203740 5.865026 6.173916 7.343049 7.584201 5.256015 4.889224 8.442542 8.656018 3.212643 3.759649 10.050163 9.871971 11.181347 11.019283 0.000000 10.648012 10.689039 10.938912 17.037559 18.094570 12.161958 6.718197 5.314862 7.844135 4.282403 9.186626 2.843070 2.198145 1.106406 13.276473 14.549380 13.265854 15.689203 14.504828 15.677744 17.008262 6.839899 7.064953 5.199076 5.499168 7.970522 7.770405 4.469201 4.811038 9.387117 9.552856 3.167119 2.615145 3.108171 2.547391 12.454077 0.000000 10.635909 10.905518 10.686564 16.490211 17.742659 12.167639 6.718274 5.311917 7.837801 4.283465 9.183761 2.842171 2.198302 1.106447 13.152075 14.485820 12.952178 15.521288 14.098704 15.350426 16.603201 7.071880 6.840064 5.490113 5.196925 7.757976 7.962985 4.814128 4.472455 9.558817 9.382448 2.616462 3.161754 2.548393 3.108311 12.597911 1.785619 0.000000 11.496720 11.741598 11.739827 17.459997 18.666635 12.869822 7.354355 6.094904 8.654409 4.779084 9.884740 3.539027 2.204067 1.105489 13.936996 15.269611 13.803314 16.357956 14.999248 16.241644 17.533267 7.463864 7.452897 6.264181 6.262449 8.768589 8.778235 4.937998 4.933206 10.090763 10.076828 3.818716 3.817821 2.529151 2.529845 13.248442 1.787052 1.787050 0.000000 4.209463 4.460968 4.810499 5.831743 4.970741 2.710342 8.159856 9.479308 6.934263 10.732375 5.638208 12.047481 13.311042 14.616590 2.188299 1.096810 3.456038 2.172107 3.926855 3.443176 4.662237 8.173308 8.302862 9.547008 9.649360 7.173808 7.023362 10.747201 10.840929 5.525132 5.723810 12.182657 12.104762 13.394138 13.321208 2.348606 14.702322 14.768130 15.502789 0.000000 3.221792 4.770914 2.805036 4.830183 5.851853 2.679148 5.846359 7.131043 4.907531 8.224504 3.765665 9.540011 10.697992 12.015954 2.181498 3.452349 1.093397 3.927797 2.172693 3.444344 4.711046 6.274322 5.490892 7.650155 7.016690 4.738590 5.631304 8.533437 7.973545 4.342051 3.074735 9.458285 9.938883 10.501143 10.933455 3.698707 12.372356 11.989128 12.844279 4.356468 0.000000 6.084934 6.621328 6.111762 4.051541 2.566002 4.647921 10.053820 11.368474 8.828417 12.617072 7.543248 13.930605 15.188817 16.494479 3.454482 2.180111 3.928847 1.094661 3.441233 2.170349 2.669121 10.210048 10.015728 11.561713 11.381958 8.851762 9.072010 12.745223 12.585097 7.628905 7.366675 13.943401 14.093398 15.157122 15.292971 4.674872 16.671134 16.545150 17.377608 2.519826 5.022236 0.000000 5.430018 6.808030 4.671666 2.413673 4.013486 4.626149 8.286582 9.493802 7.335044 10.567473 6.265168 11.826190 12.962144 14.239516 3.446072 3.923117 2.173236 3.442479 1.093093 2.173913 2.757985 8.766966 7.850609 10.041687 9.247044 7.010642 8.027117 10.947213 10.226013 6.821744 5.570260 11.632950 12.275785 12.679708 13.269394 5.471313 14.652358 14.116696 15.055609 5.019737 2.513128 4.333701 0.000000 8.413882 9.541616 7.650504 0.994453 2.380852 7.389375 11.639884 12.835298 10.612321 13.938934 9.513804 15.175718 16.323463 17.578374 5.997782 5.682077 5.174735 4.442724 3.771824 3.255997 1.963549 12.093809 11.227748 13.336722 12.550509 10.265030 11.208929 14.319701 13.593115 9.982449 8.894373 14.939483 15.607825 16.023295 16.645686 7.984825 17.990455 17.412057 18.399139 6.606468 5.821123 4.590321 3.377613 0.000000 0.7807419 0.0604100 0.0576986 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= 242 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 11001 LenP2D= 33330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1336.79658999676 -1336.72708880323 0.069501193528 -1337.34021697245 -0.613128169220 -1337.42656795320 -0.086350980746 -1337.57945703551 -0.152889082312 -1337.59834058660 -0.018883551090 -1337.60328779635 -0.004947209749 -1337.60407710435 -0.000789308001 -1337.60412892853 -0.000051824183 -1337.60413332457 -0.000004396041 -1337.60406713945 0.000066185125 -1337.60406617724 0.000000962209 -1337.60406771757 -0.000001540327 -1337.60406782786 -0.000000110289 -1337.60406787015 -0.000000042298 -1337.60406787276 -0.000000002611 -1337.60406787284 -0.000000000074 -1337.60406787291 -0.000000000068 -1337.60406787293 -0.000000000024 -1337.60406787 19 1.334228209978e+03 -6.651790490900e+03 2.222696039371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 983040000 MDV= 370991417 LenX= 370991417 LenY= 370921280 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96366671e-01 1.00326918e+00 -9.10317142e-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 16 8 8 8 8 7 6 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 0.005875974 0.058599144 -0.081852282 -0.061003132 -0.155026158 -0.034037275 0.042495624 0.045937140 0.158466816 0.011024417 -0.011386498 0.026032108 0.003172440 0.028137236 -0.019928093 0.049485793 0.015894761 -0.024657034 0.009647395 -0.001453722 -0.002665502 0.006600535 0.002953162 -0.004236428 -0.006508365 -0.008770627 0.010488807 -0.001524978 -0.007856262 0.006624562 -0.038292032 0.045168698 -0.022025929 0.003226203 0.006646844 -0.007666170 -0.001992937 -0.002913346 0.004501617 -0.005384810 0.003828587 -0.001434294 -0.010243876 -0.021561650 -0.003378102 -0.000656785 0.009335742 -0.010494401 0.004456984 -0.006275761 0.013625164 -0.006041871 0.002875516 -0.014844836 -0.002997367 -0.014870566 0.010981678 0.003510025 0.000547834 0.005006512 -0.004383370 -0.002007842 -0.004657696 -0.001698010 -0.000513309 -0.008451813 0.001763400 0.008415609 -0.000443978 -0.003617981 -0.006833409 -0.000018289 0.000416426 0.000444766 0.007911707 0.001562808 0.001649392 0.006659673 -0.002797441 -0.007052336 -0.000248673 -0.000698846 -0.000371108 -0.007995922 0.003101607 0.007031526 0.000375310 0.001370030 -0.002859340 -0.006125289 0.006193415 0.004590031 -0.000593233 0.000119061 0.000726609 0.007795281 -0.003214523 -0.007173798 -0.000141475 0.004549963 0.006702912 -0.000495299 0.000850670 -0.000872130 -0.007978812 -0.003763323 -0.005437923 0.003402782 -0.003925232 -0.006292852 0.000172114 -0.000297969 0.000944701 0.007224216 -0.006818019 0.004420020 -0.001192060 -0.004122061 -0.000674243 -0.005420706 -0.002228709 -0.004468817 0.000858417 0.003161267 0.006046912 -0.000693818 0.004370529 0.004930698 0.001686235 0.005257072 0.008843856 -0.000135589 0.158466816 0.024821832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1337.68596524404 -1337.68603595961 -0.000070715567 -1337.68601087422 0.000025085386 -1337.68603583426 -0.000024960037 -1337.68603045476 0.000005379492 -1337.68603005902 0.000000395745 -1337.68603058794 -0.000000528917 -1337.68603072225 -0.000000134312 -1337.68603077576 -0.000000053511 -1337.68603077900 -0.000000003242 -1337.68603077903 -0.000000000030 -1337.68603077922 -0.000000000185 -1337.68603077921 0.000000000003 -1337.68603078 13 1.331962890373e+03 -6.474926450218e+03 2.136279156848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 983040000 MDV= 370991417 LenX= 370991417 LenY= 370921280 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -88.295410 -18.810979 -18.780785 -18.778487 -18.765352 -14.050339 -10.038729 -9.971532 -9.968136 -9.936558 -9.929608 -9.927822 -9.926387 -9.925890 -9.925096 -9.915145 -9.902689 -9.896915 -9.892929 -9.892520 -9.882882 -7.887430 -5.907640 -5.905572 -5.904066 -1.015476 -0.979377 -0.934598 -0.890825 -0.860875 -0.788542 -0.763742 -0.731639 -0.705607 -0.698786 -0.696394 -0.663308 -0.624518 -0.601580 -0.579231 -0.576661 -0.552189 -0.538562 -0.530091 -0.517474 -0.493005 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41.458881 41.542132 191.545966 121.097918 29.116263 29.118911 29.119272 29.117229 22.047044 15.956951 15.956670 15.954923 15.954099 15.954564 15.954552 15.954495 15.957352 15.954496 15.958201 15.958076 15.958135 15.959040 15.958172 15.957704 18.405656 17.467387 17.474110 17.476101 2.504793 2.594935 2.846859 2.862227 1.873610 1.604586 1.450194 1.407091 1.632114 1.621716 1.597384 1.680968 1.871899 1.765333 1.726516 1.727392 1.452937 1.693678 1.318253 1.211951 1.311162 1.615043 1.675997 0.973865 1.925133 0.967110 1.937919 1.554605 1.552963 1.650419 1.453303 1.247049 1.572926 1.606914 1.123981 1.387535 1.407292 1.148760 1.244080 2.062834 1.392651 1.074061 1.177299 1.556578 1.071656 1.187295 1.055764 1.334416 1.406402 1.021414 1.980958 1.760677 2.098983 2.133367 2.190171 2.134116 1.505720 2.462696 1.786575 2.767346 2.219118 2.422695 1.908987 2.696599 2.266652 2.485498 1.585361 1.305245 0.940013 1.197616 1.033816 1.079425 1.242090 1.759037 1.105169 1.118190 1.226919 1.295648 1.703376 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2.580618 2.626715 2.709609 2.738160 2.738109 2.647728 2.577391 2.581207 2.595177 2.585293 2.587986 2.630591 2.830286 2.944332 2.729807 2.974368 4.482577 3.295097 3.470752 3.297881 3.194594 4.010318 4.836015 5.182100 13.879446 13.880508 13.794666 29.706880 57.411688 57.408164 57.414010 57.414059 57.404372 57.405890 57.411341 57.405477 57.393484 57.389558 57.380200 57.376737 57.371657 57.398564 57.381639 80.068394 105.856562 105.854795 105.853753 105.841435 495.302554 1.331962890373D+03 PT17018.700S Mon Jan 8 01:39:22 2018 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 S O O O O N C 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 1.164977 -0.558881 -0.551487 -0.428634 -0.247011 -0.667238 -0.372902 -0.394451 -0.333528 -0.386882 -0.683372 -0.366629 -0.370246 -0.701939 0.447448 -0.378957 -0.318576 -0.359683 -0.319348 0.259460 0.120926 0.197639 0.201172 0.207462 0.206033 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1.17432 0.81422 0.72436 0.62706 0.85178 0.89438 0.90251 0.05669 0.16096 0.16872 1.17431 0.81422 0.72396 0.62288 0.85556 0.90044 0.89653 0.05499 0.16873 0.16801 1.17426 0.81423 0.72248 0.62947 0.83472 0.92375 0.91227 0.01625 0.15033 0.13831 1.17431 0.81422 0.72387 0.61972 0.86200 0.89329 0.89676 0.05652 0.16374 0.16772 1.17445 0.81397 0.73347 0.76476 0.80373 0.87728 0.92764 0.08892 0.20626 0.21781 1.17432 0.81424 0.72487 0.61316 0.86016 0.89501 0.89486 0.04961 0.16105 0.16615 1.17431 0.81428 0.72446 0.60760 0.85656 0.89521 0.89734 0.05489 0.16825 0.16317 1.17426 0.81436 0.72489 0.68487 0.88239 0.91407 0.90294 0.16608 0.22518 0.20562 1.17443 0.81408 0.77054 0.33295 0.84595 0.87218 0.84136 -0.11607 -0.02283 0.07769 1.17437 0.81407 0.75136 0.54908 0.90769 0.87189 0.83804 0.04002 0.18249 0.24053 1.17438 0.81405 0.75620 0.52373 0.94477 0.84363 0.82545 0.15115 0.10683 0.14678 1.17441 0.81401 0.75650 0.55756 0.95002 0.85385 0.80027 0.14224 0.12543 0.15545 1.17440 0.81400 0.75578 0.56910 0.90908 0.87561 0.82039 0.00613 0.19365 0.20452 1.17433 0.81400 0.75543 0.44057 0.89173 0.87946 0.84500 -0.12623 -0.03090 0.09218 1.17464 0.81388 0.80727 0.22998 0.91988 0.76520 0.75626 0.13381 0.13178 0.15264 0.51315 0.28422 0.51319 0.28441 0.51324 0.28550 0.51321 0.28599 0.50919 0.25516 0.50907 0.25329 0.51348 0.29473 0.51347 0.29494 0.50555 0.21616 0.50556 0.21583 0.51334 0.29627 0.51336 0.29614 0.51412 0.29052 0.51411 0.29065 0.49332 0.20963 0.51084 0.27856 0.51082 0.27855 0.51126 0.27191 0.51322 0.25248 0.51245 0.24189 0.50956 0.21615 0.51100 0.21284 0.47237 0.14263 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 S O O O O N C 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 0.948152 -0.538242 -0.519995 -0.441415 -0.252530 -0.563245 -0.374998 -0.379635 -0.316076 -0.372148 -0.608287 -0.353420 -0.356084 -0.694656 0.409728 -0.369530 -0.286972 -0.329756 -0.322667 0.264432 0.114655 0.202629 0.202402 0.201259 0.200803 0.235654 0.237637 0.191798 0.191583 0.278298 0.278608 0.190390 0.190496 0.195355 0.195243 0.297050 0.210599 0.210628 0.216833 0.234298 0.245657 0.274293 0.276166 0.385008 0.00000 -1.67843672e+00 1.23287684e+00 -9.13105729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2662 3.1337 -2.3209 5.7798 -140.7630 -140.1288 -133.2233 4.0444 2.3875 9.1172 -2.7246 -2.0905 4.8150 4.0444 2.3875 9.1172 -172.5669 56.9249 14.6639 43.2439 58.6066 45.4606 26.7411 0.6491 11.4967 39.5644 -23466.5752 -1341.6572 -658.9541 800.9450 700.0251 258.2833 -185.7936 190.3199 -152.5319 -3559.5166 -3594.5683 -293.6874 225.2433 77.8436 86.0930 0 -1337.6860308 5.331E-9 6.117E-6 -2.0256555,-1.554207,3.5798625,3.0069386,1.7750203,6.7784033 C01 [X(C15H23N1O4S1)] -1.6784367 1.2328768 -0.9131057 @ -0.000016180 -0.000002754 0.000013923 -0.000005776 0.000000253 -0.000013435 -0.000004129 0.000007305 -0.000005921 0.000005628 -0.000012966 -0.000008764 -0.000003140 0.000003503 0.000003258 -0.000006382 0.000008742 -0.000010882 -0.000006581 -0.000002855 -0.000001436 0.000000928 0.000003954 -0.000000589 0.000004885 0.000006249 0.000008229 0.000001187 -0.000002518 -0.000002523 0.000010172 -0.000025518 0.000013417 0.000000151 0.000001052 0.000000886 -0.000001296 -0.000004752 -0.000000179 0.000001213 0.000001043 -0.000000605 -0.000002953 -0.000008120 0.000000835 0.000001884 0.000007939 0.000002232 0.000001211 -0.000009421 -0.000002927 0.000001546 -0.000002772 -0.000002721 0.000008216 0.000014194 0.000009750 -0.000017020 -0.000009226 -0.000009367 0.000006943 0.000015392 0.000011471 0.000001840 -0.000001258 0.000002407 -0.000002497 0.000000837 0.000000261 0.000002663 -0.000000491 -0.000002676 -0.000002185 -0.000002721 -0.000001639 0.000000902 0.000000330 -0.000006095 0.000004614 -0.000000105 -0.000004010 -0.000001108 0.000000580 0.000002872 0.000001105 -0.000000481 0.000000200 -0.000000469 0.000005317 0.000000417 0.000008037 0.000000488 -0.000000391 -0.000001819 -0.000002797 -0.000002676 -0.000000213 -0.000001378 -0.000000801 0.000000610 -0.000001004 -0.000000387 0.000000311 -0.000000646 0.000001996 0.000011393 0.000011435 0.000010874 -0.000000876 -0.000002020 0.000000661 0.000000001 -0.000002131 -0.000002738 0.000000378 -0.000004716 -0.000000914 -0.000000088 0.000004577 -0.000000021 -0.000000987 0.000002508 -0.000010556 0.000002461 0.000006261 0.000004152 -0.000001658 -0.000004389 0.000001412 -0.000002923 0.000003080 0.000002998 290.2297999999998 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227305 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H23NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17979.inp" -scrdir="/scratch/" chk=000227305-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 000227305 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 32 16 16 16 16 14 12 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 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 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 2 0 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 (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| 0.000214 0.000049 0.083376 0.025644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.9984060737 264 608 264 84 84 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 44 44 44 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 0 290.2297999999998 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631448 0.000000 1.626753 2.840677 0.000000 7.446721 8.611888 6.709592 0.000000 7.801775 8.625912 7.381527 2.323233 0.000000 2.006431 2.943114 2.981255 6.432320 6.528969 0.000000 4.259722 4.810284 4.811625 10.654828 11.529602 5.516805 0.000000 5.406434 5.741017 5.757091 11.862936 12.804063 6.897504 1.546380 0.000000 2.842531 3.382867 3.401158 9.629068 10.367779 4.396399 1.551210 2.567624 0.000000 6.780312 7.165013 7.163982 12.970100 14.005162 8.090822 2.577046 1.545204 3.954174 0.000000 1.931490 2.896044 2.890647 8.520684 9.147861 2.994235 2.531365 3.913811 1.527775 5.108392 0.000000 7.983698 8.236188 8.247383 14.218598 15.293512 9.448585 3.960550 2.579224 5.146795 1.545578 6.455264 0.000000 9.336267 9.639513 9.635905 15.371241 16.514877 10.670425 5.158286 3.962781 6.496604 2.581243 7.689619 1.545860 0.000000 10.558115 10.767435 10.774541 16.636096 17.804318 12.008874 6.500144 5.154851 7.722374 3.959757 9.015312 2.575636 1.543991 0.000000 2.921342 3.943715 3.220397 5.054057 5.138363 1.416477 6.616736 7.966967 5.463047 9.174553 4.125117 10.514398 11.744539 13.070959 0.000000 4.006760 4.633403 4.318220 4.851721 4.302369 2.473918 7.924076 9.257896 6.716266 10.496970 5.399563 11.823544 13.075489 14.390749 1.427880 0.000000 3.448539 4.802659 3.160325 4.184650 4.890191 2.456691 6.668277 7.977276 5.614697 9.126752 4.381705 10.448373 11.639740 12.957852 1.425245 2.463520 0.000000 5.177886 5.898032 5.154876 3.710107 2.900595 3.750349 9.057783 10.377192 7.858844 11.608335 6.569898 12.926789 14.172144 15.482565 2.454206 1.402824 2.834445 0.000000 4.750311 6.020408 4.217549 2.781441 3.713373 3.738706 7.982611 9.250509 6.937016 10.386543 5.761887 11.680922 12.860503 14.159927 2.450692 2.830196 1.403269 2.457442 0.000000 5.490779 6.501669 5.117971 2.404426 2.442298 4.250379 9.092711 10.382765 7.962741 11.567873 6.731098 12.870776 14.082753 15.384820 2.836003 2.447389 2.450390 1.420630 1.421188 0.000000 6.924701 7.914350 6.408804 1.406141 1.256287 5.732460 10.477761 11.740364 9.361588 12.911721 8.167081 14.194942 15.395190 16.682878 4.318430 3.786250 3.821662 2.491242 2.541778 1.482979 0.000000 4.569636 4.949002 5.426608 11.101494 11.835795 5.576896 1.109288 2.180931 2.190788 2.811705 2.762963 4.250877 5.283098 6.683922 6.800829 8.045302 7.015754 9.252964 8.375734 9.408479 10.831451 0.000000 4.561359 5.421956 4.924046 10.253988 11.303442 5.598984 1.109253 2.180788 2.189830 2.801965 2.764472 4.246454 5.271157 6.676826 6.566166 7.941828 6.414465 8.977817 7.662930 8.864823 10.196305 1.779737 0.000000 5.495536 5.507318 5.975006 12.361205 13.145241 7.091415 2.180806 1.109415 2.795601 2.180996 4.206481 2.808041 4.253143 5.273270 8.232865 9.437942 8.402722 10.620245 9.707498 10.750007 12.138283 2.530068 3.095425 0.000000 5.478110 5.923224 5.510817 11.599909 12.660380 7.101621 2.180777 1.109473 2.785583 2.180377 4.201381 2.810772 4.250578 5.274223 8.032686 9.341649 7.901287 10.373316 9.093323 10.270345 11.567968 3.095515 2.537635 1.776486 0.000000 2.994022 3.707204 2.982279 9.302185 10.192474 4.716963 2.185375 2.801420 1.106818 4.239526 2.169242 5.265772 6.671405 7.799841 5.563631 6.837975 5.507460 7.858862 6.726278 7.817948 9.145950 3.102351 2.536659 3.132769 2.561130 0.000000 3.005320 2.967290 3.754160 10.232048 10.781891 4.691746 2.186985 2.800841 1.106662 4.246853 2.168822 5.269024 6.681450 7.805735 5.840309 6.958732 6.200220 8.173127 7.531291 8.431697 9.851557 2.542265 3.102762 2.571366 3.114307 1.785096 0.000000 6.984397 7.267432 7.595148 13.339055 14.259887 8.134920 2.805025 2.181635 4.250208 1.110191 5.229357 2.179674 2.811642 4.248810 9.310581 10.592172 9.384185 11.763989 10.691807 11.818960 13.201249 2.582628 3.122256 2.538642 3.096667 4.781113 4.448297 0.000000 6.972293 7.588245 7.236438 12.639499 13.816890 8.146871 2.807889 2.181097 4.244887 1.110155 5.228075 2.179524 2.805810 4.246506 9.136979 10.509255 8.940948 11.544326 10.140298 11.387217 12.681562 3.142755 2.575131 3.096693 2.533990 4.427785 4.782930 1.776850 0.000000 2.432418 3.000685 3.749814 8.992231 9.425931 2.982501 2.876590 4.306434 2.220308 5.353199 1.101915 6.751128 7.898844 9.267229 4.303247 5.453045 4.810976 6.720600 6.213015 7.052636 8.519807 2.660238 3.215510 4.481024 4.827009 3.117883 2.542250 5.242624 5.544784 0.000000 2.427737 3.754497 2.973394 7.902677 8.738741 3.026388 2.869888 4.304204 2.222054 5.341614 1.101658 6.744695 7.884492 9.257796 3.917395 5.300752 3.863550 6.333272 5.193358 6.297434 7.682968 3.200359 2.653933 4.830290 4.483682 2.550685 3.119148 5.525348 5.228710 1.815442 0.000000 8.032420 8.362252 8.077678 14.003682 15.176224 9.600137 4.249762 2.806090 5.258641 2.181456 6.634801 1.110137 2.179594 2.802977 10.566293 11.890826 10.393447 12.925727 11.560145 12.783089 14.055806 4.786108 4.444063 3.126900 2.580500 5.141594 5.439704 3.096095 2.537968 7.095690 6.863516 0.000000 8.049171 8.079625 8.407197 14.642507 15.585562 9.594787 4.251507 2.811942 5.268825 2.181410 6.640451 1.110090 2.179867 2.800780 10.721625 11.969363 10.781531 13.127402 12.051223 13.173906 14.531121 4.440813 4.783742 2.583934 3.141337 5.455414 5.155273 2.533381 3.095924 6.866120 7.095640 1.775999 0.000000 9.471444 9.953138 9.683664 15.087537 16.349906 10.708674 5.273960 4.247247 6.672819 2.808454 7.765491 2.178476 1.109253 2.181751 11.710398 13.080510 11.489474 14.114617 12.657030 13.929324 15.197054 5.464647 5.150858 4.783909 4.436654 6.786764 7.029744 3.136671 2.575728 8.026794 7.804330 2.532023 3.093643 0.000000 9.484024 9.715838 9.958807 15.679770 16.728171 10.701554 5.273163 4.249945 6.679291 2.806252 7.768124 2.178704 1.109292 2.181724 11.848398 13.149699 11.839216 14.297229 13.104588 14.286410 15.635286 5.162276 5.443769 4.447806 4.784043 7.026295 6.811085 2.579650 3.123741 7.822156 8.006595 3.093642 2.534850 1.774964 0.000000 2.424077 2.744728 3.648472 7.065638 6.843461 1.039909 5.941855 7.287662 4.808136 8.491684 3.480549 9.827513 11.058695 12.381191 2.052190 2.560115 3.343807 3.955530 4.501004 4.751742 6.203740 5.865027 6.173916 7.343050 7.584201 5.256015 4.889224 8.442541 8.656017 3.212643 3.759649 10.050163 9.871972 11.181346 11.019284 0.000000 10.648011 10.689039 10.938911 17.037559 18.094570 12.161958 6.718197 5.314862 7.844134 4.282402 9.186625 2.843069 2.198145 1.106406 13.276472 14.549380 13.265854 15.689202 14.504828 15.677744 17.008262 6.839898 7.064953 5.199075 5.499167 7.970521 7.770404 4.469201 4.811038 9.387117 9.552855 3.167119 2.615144 3.108171 2.547391 12.454076 0.000000 10.635909 10.905519 10.686564 16.490211 17.742659 12.167639 6.718274 5.311917 7.837800 4.283464 9.183761 2.842170 2.198301 1.106446 13.152075 14.485820 12.952179 15.521288 14.098705 15.350427 16.603202 7.071879 6.840064 5.490112 5.196926 7.757975 7.962984 4.814128 4.472455 9.558817 9.382448 2.616462 3.161753 2.548393 3.108310 12.597911 1.785619 0.000000 11.496720 11.741598 11.739827 17.459998 18.666635 12.869822 7.354355 6.094904 8.654409 4.779084 9.884740 3.539026 2.204067 1.105488 13.936996 15.269610 13.803314 16.357955 14.999249 16.241644 17.533267 7.463864 7.452897 6.264181 6.262449 8.768588 8.778234 4.937999 4.933207 10.090763 10.076828 3.818716 3.817821 2.529151 2.529845 13.248442 1.787053 1.787050 0.000000 4.209464 4.460967 4.810499 5.831743 4.970741 2.710342 8.159856 9.479308 6.934264 10.732376 5.638208 12.047481 13.311042 14.616591 2.188299 1.096810 3.456039 2.172108 3.926855 3.443176 4.662238 8.173309 8.302862 9.547008 9.649360 7.173808 7.023362 10.747201 10.840928 5.525132 5.723811 12.182657 12.104763 13.394138 13.321209 2.348607 14.702321 14.768130 15.502789 0.000000 3.221791 4.770914 2.805036 4.830184 5.851853 2.679148 5.846358 7.131042 4.907531 8.224504 3.765665 9.540011 10.697991 12.015955 2.181498 3.452349 1.093397 3.927797 2.172694 3.444344 4.711047 6.274322 5.490892 7.650155 7.016690 4.738590 5.631305 8.533436 7.973545 4.342051 3.074736 9.458285 9.938884 10.501143 10.933455 3.698707 12.372355 11.989128 12.844279 4.356468 0.000000 6.084934 6.621328 6.111762 4.051540 2.566002 4.647921 10.053819 11.368473 8.828417 12.617072 7.543247 13.930605 15.188816 16.494479 3.454482 2.180111 3.928846 1.094661 3.441232 2.170348 2.669121 10.210048 10.015727 11.561712 11.381958 8.851762 9.072010 12.745222 12.585096 7.628904 7.366675 13.943401 14.093398 15.157121 15.292971 4.674872 16.671133 16.545150 17.377607 2.519826 5.022235 0.000000 5.430017 6.808030 4.671666 2.413673 4.013486 4.626149 8.286582 9.493802 7.335044 10.567473 6.265168 11.826190 12.962144 14.239517 3.446073 3.923117 2.173236 3.442478 1.093093 2.173913 2.757985 8.766966 7.850609 10.041687 9.247043 7.010642 8.027117 10.947212 10.226013 6.821744 5.570260 11.632950 12.275786 12.679707 13.269394 5.471313 14.652358 14.116696 15.055609 5.019737 2.513128 4.333700 0.000000 8.413882 9.541616 7.650505 0.994453 2.380853 7.389376 11.639884 12.835298 10.612322 13.938934 9.513805 15.175718 16.323462 17.578374 5.997783 5.682078 5.174735 4.442724 3.771824 3.255997 1.963549 12.093809 11.227748 13.336722 12.550509 10.265030 11.208930 14.319701 13.593115 9.982449 8.894373 14.939483 15.607826 16.023295 16.645686 7.984826 17.990455 17.412057 18.399139 6.606469 5.821123 4.590321 3.377613 0.000000 C15H23NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:14,13,12,10,8,7,9,18,19,16,17,11,20,15,21,6,4,5,2,3,1/E:(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44SO1O1OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s8;s1s9;s10;s12;s13;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s14;s14;s14;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7807419 0.0604100 0.0576986 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= 15576 NPrTT= 77537 LenC2= 11001 LenP2D= 33330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1336.84273598794 -1336.99961329598 -0.156877308044 -1335.32691835213 1.672694943858 -1337.08387283158 -1.756954479449 -1336.98763912906 0.096233702520 -1337.56146513949 -0.573826010430 -1337.61131969225 -0.049854552762 -1337.66032289380 -0.049003201553 -1337.67869619704 -0.018373303236 -1337.68542647603 -0.006730278998 -1337.68591996562 -0.000493489582 -1337.68599694620 -0.000076980580 -1337.68600579000 -0.000008843804 -1337.68594044993 0.000065340066 -1337.68594052308 -0.000000073146 -1337.68594039349 0.000000129588 -1337.68594077218 -0.000000378686 -1337.68594091949 -0.000000147311 -1337.68594092121 -0.000000001718 -1337.68594092158 -0.000000000376 -1337.68594092170 -0.000000000116 -1337.68594092167 0.000000000034 -1337.68594092 22 1.331963250304e+03 -6.474927270776e+03 2.136279673477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135480. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.13D+03 2.67D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.98D+02 4.48D+00. 132 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.74D+00 1.85D-01. 132 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.26D-03 3.32D-03. 81 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.22D-07 5.61D-05. 10 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.68D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.70D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.243 33.078 204.423 3.584 -6.841 140.982 654.719 90.802 475.202 23.975 -28.053 290.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3094.100S Mon Jan 8 01:52:34 2018 -88.29541 -18.81098 -18.78079 -18.77848 -18.76536 -14.05034 -10.03873 -9.97152 -9.96813 -9.93656 -9.92960 -9.92782 -9.92638 -9.92588 -9.92509 -9.91514 -9.90268 -9.89691 -9.89292 -9.89251 -9.88288 -7.88743 -5.90764 -5.90557 -5.90406 -1.01548 -0.97937 -0.93460 -0.89082 -0.86087 -0.78853 -0.76374 -0.73163 -0.70560 -0.69878 -0.69639 -0.66330 -0.62451 -0.60158 -0.57923 -0.57666 -0.55219 -0.53856 -0.53009 -0.51747 -0.49300 -0.47987 -0.46352 -0.46169 -0.43884 -0.43161 -0.41827 -0.41588 -0.40910 -0.40230 -0.40065 -0.39602 -0.39413 -0.39315 -0.38533 -0.36765 -0.36637 -0.36304 -0.35133 -0.33953 -0.33809 -0.33351 -0.33101 -0.32189 -0.30894 -0.30581 -0.29090 -0.28815 -0.28698 -0.27958 -0.27835 -0.27646 -0.27427 -0.25751 -0.25169 -0.25015 -0.24458 -0.23541 -0.21402 -0.13091 -0.08083 -0.05677 -0.05386 -0.02110 0.00181 0.00810 0.03864 0.05028 0.06758 0.07428 0.08065 0.08679 0.08711 0.09921 0.10565 0.10952 0.11522 0.13536 0.13752 0.13915 0.14018 0.14582 0.14883 0.15173 0.15362 0.15909 0.16353 0.16723 0.17577 0.17822 0.18426 0.18549 0.18812 0.19255 0.19746 0.20176 0.20441 0.21552 0.22663 0.22905 0.23266 0.23682 0.25014 0.25121 0.26622 0.27313 0.27450 0.27770 0.28331 0.28999 0.29325 0.29674 0.30147 0.30316 0.31218 0.32097 0.32504 0.33392 0.33965 0.34443 0.34971 0.35491 0.36026 0.36387 0.36959 0.38264 0.38742 0.39162 0.39873 0.40022 0.40608 0.41049 0.41593 0.41922 0.42643 0.43657 0.43935 0.46534 0.47193 0.47643 0.47899 0.48629 0.49735 0.50860 0.51714 0.51968 0.53044 0.54550 0.56234 0.58679 0.60039 0.60382 0.61748 0.63505 0.64349 0.65157 0.65830 0.67793 0.68542 0.69545 0.71417 0.71944 0.74379 0.75809 0.77863 0.79566 0.80188 0.80659 0.82403 0.83002 0.84014 0.85295 0.86116 0.87829 0.90094 0.91578 0.92457 0.94382 0.94977 0.95927 0.96949 0.97104 0.97822 0.98512 1.00003 1.01228 1.02877 1.03679 1.04735 1.07333 1.08028 1.08926 1.09172 1.10967 1.12335 1.12713 1.15226 1.15567 1.15920 1.17796 1.18492 1.21144 1.24016 1.27004 1.29730 1.33208 1.38310 1.38911 1.41697 1.46940 1.50741 1.53888 1.57660 1.71902 5.06900 5.09477 5.18117 7.31584 22.24338 22.46216 22.46496 22.52692 22.55465 22.55654 22.56749 22.60132 22.63061 22.63093 22.65114 22.66660 22.67713 22.69940 22.75780 31.48780 41.40628 41.42186 41.45888 41.54213 191.54597 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 S O O O O N C 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 0.948100 -0.538238 -0.519966 -0.441422 -0.252530 -0.563315 -0.374993 -0.379593 -0.316027 -0.372082 -0.608189 -0.353402 -0.355964 -0.694712 0.409912 -0.369645 -0.286879 -0.329745 -0.322699 0.264431 0.114632 0.202607 0.202397 0.201244 0.200773 0.235626 0.237620 0.191763 0.191562 0.278268 0.278581 0.190366 0.190482 0.195326 0.195207 0.297046 0.210605 0.210632 0.216837 0.234285 0.245623 0.274298 0.276155 0.385021 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 S O O O O N C C C C C C C C C C C C C C C 0.948100 -0.538238 -0.519966 -0.056401 -0.252530 -0.266269 0.030011 0.022425 0.157219 0.011243 -0.051340 0.027446 0.034569 -0.056638 0.409912 -0.135360 -0.041255 -0.055446 -0.046543 0.264431 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158.0784 169.0326 181.2160 220.7610 232.1820 246.6065 274.6172 296.4275 310.1757 355.0020 355.7500 405.6307 416.3266 432.1943 443.6489 488.3577 495.2118 516.5392 570.0799 589.9296 604.0284 629.6835 681.7039 707.2365 721.7029 731.1998 754.9997 759.9240 785.3199 810.0310 819.7456 828.4483 843.8025 848.2681 855.9347 888.1782 911.8963 947.0667 978.9764 984.9289 986.8747 996.9668 1004.4161 1011.5822 1020.8243 1037.2632 1063.6342 1072.2493 1078.5861 1081.4957 1117.6053 1118.2773 1149.5031 1184.3318 1191.9408 1211.0310 1216.3144 1230.1397 1241.1665 1242.8606 1255.2793 1279.3016 1280.6286 1282.5803 1292.1591 1296.8190 1315.9202 1317.4564 1323.6266 1340.5822 1349.8659 1353.1105 1388.8504 1399.6881 1406.9606 1428.1334 1460.8739 1461.5027 1466.3547 1471.8563 1477.4374 1478.8543 1485.4209 1488.5489 1490.7251 1567.0525 1610.8407 1638.1373 2951.4174 2954.9329 2960.2905 2965.8361 2970.0695 2972.2888 2987.3236 2996.3158 2998.5185 3009.6221 3026.5453 3041.1864 3048.6574 3062.9368 3068.8408 3071.8745 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