Gaussian 09 GINC-KIMIK2069 CBGUSER 000186416 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.26249999999976 0 1 AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26829.inp" -scrdir="/scratch/" chk=000186416.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186416 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 14 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 3 4 5 12 6 8 7 9 7 8 24 25 26 27 28 10 11 29 13 14 30 31 32 15 16 18 33 19 34 17 35 20 36 21 23 22 37 22 38 21 39 40 41 42 43 44 1.4558 1.4496 1.7195 1.7342 1.4668 1.4635 1.4828 1.4948 1.5211 1.5025 1.096 1.1181 1.1157 1.0876 1.0872 1.5222 1.5299 1.1333 1.4047 1.4009 1.0961 1.0948 1.1039 1.3941 1.3989 1.3966 1.0927 1.3983 1.096 1.4058 1.0958 1.3971 1.0959 1.4035 1.4931 1.3992 1.0882 1.3979 1.0887 1.3985 1.0892 1.0899 1.0877 1.1005 1.1006 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 7 2 2 7 7 8 5 5 5 6 6 25 2 2 6 6 27 5 5 5 10 10 11 9 9 13 9 9 9 30 30 31 1 1 15 10 10 18 10 10 19 12 12 17 12 12 20 15 15 21 13 13 22 14 14 22 16 16 21 17 17 20 18 18 19 17 17 17 42 42 43 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 5 12 5 12 12 7 9 9 7 24 8 24 24 6 25 26 25 26 26 27 28 27 28 28 10 11 29 11 29 29 13 14 14 30 31 32 31 32 32 15 16 16 18 33 33 19 34 34 17 35 35 20 36 36 21 23 23 22 37 37 22 38 38 21 39 39 20 40 40 19 41 41 42 43 44 43 44 44 119.2407 106.2266 107.9262 108.8639 110.2704 103.0504 117.2077 122.4864 114.2178 115.1573 112.9762 120.527 115.4108 120.2389 108.1689 111.1308 111.5274 109.8048 110.5461 105.6649 114.2353 114.208 120.7308 121.2452 114.2834 108.16 112.9506 107.0978 113.3503 107.454 107.5081 118.1354 122.3535 119.5111 110.8454 111.717 112.5218 107.6638 106.7731 107.0406 120.5258 119.0446 120.4284 120.2078 119.7345 120.0576 120.1335 119.8736 119.9766 120.1252 120.6125 119.2623 119.6999 120.2234 120.0758 119.3027 120.1015 120.5929 120.1057 119.8619 120.0313 120.2179 119.6698 120.1123 120.1409 119.9436 119.9153 120.3013 119.9266 119.7719 119.8199 120.0728 120.1064 112.3642 110.8362 112.2551 106.9029 106.8799 107.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 24 24 24 7 7 24 24 5 5 11 11 29 29 5 5 5 10 10 10 29 29 29 9 9 14 14 9 9 13 13 1 1 16 16 1 1 15 15 10 10 33 33 10 10 34 34 12 12 35 35 12 12 36 36 15 15 23 23 15 15 15 21 21 21 13 13 37 37 14 14 38 38 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 21 21 21 21 7 9 7 9 7 9 15 16 15 16 15 16 6 25 26 6 25 26 10 11 29 10 11 29 5 25 26 5 25 26 5 25 26 27 28 27 28 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 17 35 17 35 20 36 20 36 22 37 22 37 22 38 22 38 21 23 21 23 21 39 21 39 20 40 20 40 42 43 44 42 43 44 19 41 19 41 18 41 18 41 17 40 17 40 -21.8457 129.099 -151.4186 -0.4739 91.5151 -117.5402 179.4547 -0.9451 -48.7267 130.8736 67.3397 -113.06 -126.426 -5.8195 111.8025 80.2657 -159.1277 -41.5057 73.1887 -53.1021 -171.2705 -135.0794 98.6297 -19.5386 -88.0359 150.5344 34.3378 -155.5306 83.0398 -33.1568 46.4362 -74.9935 168.8099 -155.5271 1.4387 1.4503 158.4161 87.2079 -92.8526 -146.7349 33.2046 -28.0998 151.8397 -178.6709 -58.5951 61.8451 57.8613 177.9372 -61.6227 -60.7425 59.3333 179.7735 179.4311 -0.6907 -0.5102 179.368 -179.1849 2.2855 0.7538 -177.7758 -179.9271 0.102 0.4782 -179.4927 -179.8207 -0.16 -0.2201 179.4406 -0.0399 -179.6639 -179.9178 0.4583 -0.4496 179.5109 178.0785 -1.9609 -0.4254 -179.8189 179.546 0.1525 -0.0874 179.7527 -179.7486 0.0914 0.1197 -179.7183 179.5101 -0.3279 -21.9643 97.5728 -142.4698 158.6502 -81.8128 38.1447 0.3485 -179.3088 179.9718 0.3145 -0.1044 179.5529 179.9353 -0.4075 0.1359 179.9742 -179.7041 0.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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= 17020 NPrTT= 85623 LenC2= 15400 LenP2D= 48224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.77D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00210 0.00280 0.00394 0.00438 0.00615 0.00898 0.01376 0.01547 0.01657 0.01811 0.01947 0.02043 0.02067 0.02076 0.02090 0.02098 0.02111 0.02114 0.02115 0.02116 0.02119 0.02132 0.02137 0.02208 0.02232 0.02302 0.03014 0.03124 0.04586 0.04816 0.05099 0.05387 0.05554 0.05707 0.05768 0.07017 0.07148 0.07315 0.08123 0.08851 0.10927 0.11622 0.12448 0.13623 0.13831 0.15616 0.15715 0.15875 0.15904 0.15923 0.15964 0.15994 0.15997 0.15999 0.16001 0.16004 0.16008 0.16013 0.16020 0.16101 0.16203 0.16263 0.16505 0.17734 0.19532 0.20567 0.21038 0.21423 0.21988 0.22008 0.22074 0.22149 0.22356 0.23499 0.23566 0.24117 0.24919 0.25514 0.27107 0.28253 0.29260 0.29466 0.30528 0.31108 0.31697 0.32013 0.32227 0.32521 0.33004 0.33188 0.33525 0.33634 0.33700 0.34003 0.34110 0.34140 0.34150 0.34199 0.34268 0.34304 0.34493 0.34821 0.34908 0.34957 0.35015 0.35045 0.35085 0.35115 0.35171 0.36231 0.40937 0.41581 0.41614 0.42134 0.44120 0.44730 0.45305 0.45462 0.45562 0.45947 0.45998 0.46333 0.46671 0.55298 0.93705 RFO step: Lambda=-1.35561974D-08. 1 2 3 0.00143051 0.00000341 0.00000000 0.00000329 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.09895 3.08742 3.68193 3.57445 2.87185 2.85549 2.81099 2.85686 2.86550 2.82928 2.07367 2.09577 2.09562 2.07206 2.07404 2.89712 2.92454 2.10292 2.68277 2.67647 2.08747 2.08723 2.08140 2.64503 2.65302 2.66562 2.07138 2.67364 2.06672 2.68478 2.07008 2.66914 2.06759 2.68076 2.86755 2.67590 2.07096 2.67087 2.07106 2.67410 2.06954 2.07189 2.07173 2.08837 2.09035 2.08483 2.10403 1.83365 1.85308 1.97159 1.88154 1.79226 1.92174 1.99667 2.00583 2.01930 1.96945 2.11303 2.01260 2.07962 1.88809 1.88831 1.97464 1.92027 1.91589 1.87636 2.00456 2.00050 2.08587 2.08178 2.02052 1.92505 2.01536 1.75279 2.00754 1.86354 1.87421 2.06800 2.14377 2.07093 1.91544 1.93349 1.94664 1.87092 1.90751 1.88800 2.06592 2.04516 2.17130 2.11057 2.07527 2.09735 2.10499 2.09490 2.08327 2.06707 2.10364 2.11245 2.03964 2.10743 2.13556 2.06644 2.09560 2.12114 2.09497 2.09243 2.09576 2.09955 2.08823 2.09540 2.10044 2.08794 2.09478 2.12141 2.07804 2.08370 2.08535 2.09915 2.09862 1.93463 1.93846 1.94623 1.86915 1.89103 1.88153 0.21117 2.50131 -2.11524 0.17491 2.14622 -1.84682 -2.73650 0.36384 -0.45939 2.64095 1.62619 -1.55666 -2.44230 -0.36253 1.71440 1.55557 -2.64785 -0.57092 1.21051 -1.10224 -3.11108 -2.82405 1.14638 -0.86246 -1.37973 2.84402 0.78252 -2.58680 1.63694 -0.42456 0.97230 -1.08714 3.13454 -2.66342 0.00479 0.04503 2.71324 1.05997 -2.11558 -2.90645 0.20119 -0.82920 2.27844 -2.98775 -0.92519 1.17893 1.02177 3.08433 -1.09473 -1.04953 1.01303 3.11715 3.10476 -0.04057 -0.00432 3.13353 -3.10334 0.04613 0.00425 -3.12947 3.10573 -0.02907 0.00863 -3.12617 -3.10878 -0.00196 -0.01119 3.09563 0.00031 -3.13278 -3.13749 0.01260 -0.00018 3.13762 3.13359 -0.01180 0.00210 -3.13553 3.13686 -0.00077 0.00309 3.13710 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0.00003 0.00016 -0.00004 0.00005 0.00005 0.00000 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00001 -0.00006 0.00000 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00005 -0.00006 -0.00004 0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00005 -0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00008 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00007 -0.00001 -0.00010 0.00011 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00005 -0.00002 -0.00018 0.00007 0.00017 0.00035 0.00021 0.00033 0.00019 0.00031 0.00017 -0.00026 -0.00026 -0.00023 -0.00023 -0.00020 -0.00020 -0.00035 -0.00038 -0.00036 -0.00023 -0.00027 -0.00025 0.00005 0.00007 0.00009 -0.00010 -0.00008 -0.00006 -0.00030 -0.00027 -0.00024 -0.00034 -0.00031 -0.00028 -0.00028 -0.00025 -0.00022 0.00015 0.00009 0.00006 0.00001 -0.00104 -0.00118 -0.00104 -0.00118 -0.00110 -0.00123 0.00013 0.00005 0.00013 0.00014 0.00007 0.00015 0.00016 0.00008 0.00017 -0.00018 -0.00021 -0.00005 -0.00008 0.00014 0.00013 0.00001 0.00000 0.00003 0.00020 0.00003 0.00020 -0.00001 -0.00004 -0.00001 -0.00004 0.00005 0.00005 0.00008 0.00008 0.00004 0.00006 0.00005 0.00007 -0.00005 -0.00025 -0.00022 -0.00042 0.00000 -0.00008 0.00004 -0.00004 0.00004 0.00004 0.00024 0.00025 -0.00537 -0.00562 -0.00538 -0.00557 -0.00583 -0.00559 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00008 -0.00006 -0.00010 -0.00002 -0.00002 0.00006 0.00006 3.09896 3.08745 3.68209 3.57441 2.87190 2.85554 2.81099 2.85690 2.86549 2.82924 2.07367 2.09576 2.09563 2.07206 2.07404 2.89707 2.92456 2.10294 2.68276 2.67646 2.08747 2.08721 2.08139 2.64497 2.65307 2.66562 2.07137 2.67364 2.06673 2.68485 2.07009 2.66908 2.06759 2.68069 2.86755 2.67591 2.07096 2.67086 2.07105 2.67416 2.06953 2.07188 2.07173 2.08841 2.09034 2.08479 2.10409 1.83359 1.85304 1.97159 1.88153 1.79232 1.92168 1.99667 2.00577 2.01936 1.96945 2.11302 2.01256 2.07965 1.88805 1.88831 1.97471 1.92026 1.91588 1.87634 2.00462 2.00048 2.08593 2.08174 2.02049 1.92503 2.01539 1.75283 2.00751 1.86357 1.87416 2.06805 2.14373 2.07092 1.91543 1.93346 1.94664 1.87088 1.90751 1.88809 2.06593 2.04513 2.17131 2.11057 2.07527 2.09734 2.10501 2.09490 2.08325 2.06706 2.10364 2.11246 2.03963 2.10737 2.13564 2.06644 2.09550 2.12125 2.09498 2.09241 2.09576 2.09955 2.08822 2.09541 2.10044 2.08797 2.09475 2.12141 2.07804 2.08370 2.08533 2.09915 2.09863 1.93453 1.93851 1.94622 1.86897 1.89110 1.88170 0.21151 2.50151 -2.11491 0.17509 2.14654 -1.84665 -2.73676 0.36358 -0.45961 2.64072 1.62598 -1.55686 -2.44264 -0.36291 1.71404 1.55534 -2.64812 -0.57117 1.21056 -1.10217 -3.11100 -2.82416 1.14630 -0.86253 -1.38002 2.84375 0.78228 -2.58714 1.63663 -0.42484 0.97202 -1.08739 3.13432 -2.66328 0.00488 0.04510 2.71325 1.05893 -2.11676 -2.90749 0.20001 -0.83030 2.27721 -2.98763 -0.92514 1.17907 1.02191 3.08440 -1.09458 -1.04937 1.01312 3.11732 3.10458 -0.04078 -0.00437 3.13345 -3.10320 0.04626 0.00425 -3.12947 3.10577 -0.02886 0.00866 -3.12597 -3.10879 -0.00200 -0.01120 3.09559 0.00037 -3.13273 -3.13741 0.01268 -0.00014 3.13769 3.13363 -0.01172 0.00205 -3.13578 3.13664 -0.00119 0.00309 3.13702 -3.10309 0.03084 -0.00971 3.14142 3.12806 -0.00399 -0.95036 1.12510 -3.05884 2.19512 -2.01261 0.08664 0.00380 -3.12538 3.13688 0.00769 -0.00392 3.12527 3.14145 -0.01254 0.00714 3.13916 -3.12676 0.00526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.011025 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.314573e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 3 4 5 12 6 8 7 9 7 8 24 25 26 27 28 10 11 29 13 14 30 31 32 15 16 18 33 19 34 17 35 20 36 21 23 22 37 22 38 21 39 40 41 42 43 44 1.6399 1.6338 1.9484 1.8915 1.5197 1.5111 1.4875 1.5118 1.5164 1.4972 1.0973 1.109 1.109 1.0965 1.0975 1.5331 1.5476 1.1128 1.4197 1.4163 1.1046 1.1045 1.1014 1.3997 1.4039 1.4106 1.0961 1.4148 1.0937 1.4207 1.0954 1.4124 1.0941 1.4186 1.5174 1.416 1.0959 1.4134 1.096 1.4151 1.0952 1.0964 1.0963 1.1051 1.1062 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 1 7 2 2 7 7 8 5 5 5 6 6 25 2 2 6 6 27 5 5 5 10 10 11 9 9 13 9 9 9 30 30 31 1 1 15 10 10 18 10 10 19 12 12 17 12 12 20 15 15 21 13 13 22 14 14 22 16 16 21 17 17 20 18 18 19 17 17 17 42 42 43 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 5 12 5 12 12 7 9 9 7 24 8 24 24 6 25 26 25 26 26 27 28 27 28 28 10 11 29 11 29 29 13 14 14 30 31 32 31 32 32 15 16 16 18 33 33 19 34 34 17 35 35 20 36 36 21 23 23 22 37 37 22 38 38 21 39 39 20 40 40 19 41 41 42 43 44 43 44 44 120.5521 105.0607 106.1734 112.9637 107.8045 102.6887 110.1078 114.401 114.9254 115.6973 112.8414 121.068 115.3134 119.1535 108.1795 108.1923 113.1388 110.0235 109.7721 107.5075 114.8528 114.6204 119.5117 119.2772 115.7672 110.2971 115.4716 100.4275 115.0233 106.7732 107.3842 118.4879 122.8287 118.6556 109.7467 110.7807 111.5343 107.1957 109.2922 108.1747 118.3684 117.1792 124.4062 120.9265 118.904 120.1691 120.6071 120.0288 119.3626 118.4345 120.5298 121.0345 116.8628 120.747 122.3588 118.3983 120.0689 121.5324 120.0328 119.8872 120.0782 120.2956 119.6466 120.0575 120.3463 119.6303 120.022 121.5476 119.0628 119.3874 119.4815 120.2726 120.242 110.846 111.0655 111.511 107.0942 108.3481 107.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 24 24 24 7 7 24 24 5 5 11 11 29 29 5 5 5 10 10 10 29 29 29 9 9 14 14 9 9 13 13 1 1 16 16 1 1 15 15 10 10 33 33 10 10 34 34 12 12 35 35 12 12 36 36 15 15 23 23 15 15 15 21 21 21 13 13 37 37 14 14 38 38 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 21 21 21 7 9 7 9 7 9 15 16 15 16 15 16 6 25 26 6 25 26 10 11 29 10 11 29 5 25 26 5 25 26 5 25 26 27 28 27 28 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 17 35 17 35 20 36 20 36 22 37 22 37 22 38 22 38 21 23 21 23 21 39 21 39 20 40 20 40 42 43 44 42 43 44 19 41 19 41 18 41 18 41 17 40 17 12.0989 143.3144 -121.1941 10.0214 122.9695 -105.815 -156.7897 20.8465 -26.3209 151.3153 93.1736 -89.1902 -139.9333 -20.7715 98.2278 89.1274 -151.7108 -32.7115 69.3573 -63.1539 -178.252 -161.8063 65.6826 -49.4155 -79.0524 162.9504 44.835 -148.2128 93.79 -24.3254 55.7084 -62.2887 179.5959 -152.603 0.2742 2.5802 155.4574 60.7317 -121.2135 -166.5274 11.5273 -47.5099 130.5448 -171.1857 -53.0094 67.5477 58.543 176.7192 -62.7236 -60.1337 58.0425 178.5996 177.8896 -2.3247 -0.2477 179.538 -177.8083 2.6431 0.2434 -179.3053 177.9455 -1.6654 0.4943 -179.1165 -178.1201 -0.1124 -0.6412 177.3665 0.018 -179.495 -179.765 0.7221 -0.0104 179.7726 179.5413 -0.6758 0.1201 -179.6527 179.7289 -0.0439 0.1771 179.7424 -177.7959 1.7694 -0.5588 179.9876 179.2105 -0.2431 -54.1438 64.7853 -174.9501 126.0907 -114.9803 5.2844 0.2184 -179.0732 179.7304 0.4388 -0.2225 179.0693 179.9955 -0.7127 0.4099 179.8618 -179.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.26249999999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064891 0.000000 1.639895 5.424846 0.000000 1.633792 6.084847 2.842952 0.000000 1.948393 3.178696 2.854113 2.991556 0.000000 4.046823 1.519718 4.127951 5.326729 2.433004 0.000000 2.828727 2.570480 2.908869 3.997936 1.487512 1.516357 0.000000 5.400429 1.511061 5.295016 6.587779 3.781872 1.497193 2.623757 0.000000 2.918126 3.325546 4.110245 3.222718 1.511783 3.262383 2.528565 4.334112 0.000000 3.395737 4.356583 4.900145 3.426691 2.498763 4.364457 3.834597 5.541493 1.533090 0.000000 3.428598 4.198483 4.440870 3.165923 2.587071 4.211360 3.175427 5.008463 1.547600 2.598576 0.000000 1.891519 5.843649 2.827567 2.852541 2.998851 4.802002 4.053267 6.285016 3.951717 3.788178 4.889304 0.000000 4.076204 4.356677 5.497783 4.460054 3.052173 4.415444 4.313521 5.617468 2.538117 1.419663 3.890254 3.883235 0.000000 3.973945 5.683266 5.572284 3.395858 3.627459 5.701843 4.983255 6.853068 2.590492 1.416324 2.974483 4.345290 2.439233 0.000000 2.837760 6.589236 4.079618 3.137215 3.781085 5.776663 5.078948 7.268023 4.289861 3.617910 5.212397 1.399692 3.610710 3.822951 0.000000 2.823969 6.131372 3.049828 4.072255 3.724494 4.904994 4.411838 6.331127 4.942668 4.929034 5.973851 1.403919 4.782033 5.656243 2.480092 0.000000 4.163777 7.538093 5.212962 4.525222 4.996663 6.730729 6.238557 8.220964 5.527260 4.693018 6.561515 2.423081 4.332813 4.867229 1.420723 2.870929 0.000000 5.087802 5.662633 6.581221 5.272566 4.380268 5.759518 5.693515 6.952222 3.848268 2.462435 5.047874 4.513187 1.410588 2.824004 3.825642 5.398383 4.170242 0.000000 5.007037 6.740285 6.645273 4.407841 4.800870 6.799635 6.219154 7.987753 3.884001 2.459315 4.381282 4.916861 2.817616 1.414829 4.025235 6.187528 4.721667 2.443900 0.000000 4.135557 7.127621 4.437904 5.199973 4.936178 5.985280 5.693256 7.393399 6.030777 5.746858 7.165115 2.399589 5.330769 6.391370 2.835031 1.412449 2.472942 5.631523 6.645415 0.000000 4.652905 7.756683 5.333432 5.374631 5.454045 6.796929 6.473870 8.252790 6.267665 5.639807 7.406614 2.761927 5.128686 6.054465 2.438841 2.452968 1.418597 5.082259 6.015157 1.415073 0.000000 5.494529 6.737397 7.098127 5.255904 5.112002 6.830297 6.523481 8.036505 4.380731 2.848935 5.250734 4.998350 2.448326 2.452927 4.032427 6.077482 4.380199 1.416027 1.413365 6.297865 5.551672 0.000000 5.377326 8.586901 6.575673 5.397792 6.124309 7.953264 7.475591 9.426648 6.361304 5.245115 7.321023 3.818434 4.829972 5.095510 2.545868 4.388331 1.517445 4.231701 4.529118 3.868328 2.562545 4.063002 0.000000 4.141339 2.192806 4.247303 5.569839 2.720731 1.097340 2.219552 2.246431 3.722492 4.518597 4.910833 4.451426 4.265609 5.896476 5.420918 4.332958 6.189291 5.489507 6.837933 5.248644 6.090104 6.672788 7.440894 0.000000 2.668483 3.495408 2.142421 4.008876 2.114888 2.163549 1.109036 3.166885 3.411566 4.608401 3.931893 3.880023 5.069407 5.665983 5.099896 4.006491 6.220143 6.386157 6.872185 5.345740 6.297266 7.187692 7.571030 2.589023 0.000000 3.412583 2.728075 3.450811 4.237365 2.176905 2.160279 1.108955 2.718870 2.668804 4.166907 2.783311 4.915019 4.878583 5.177332 5.861503 5.403248 7.110005 6.277754 6.515299 6.722598 7.457739 6.988560 8.277239 3.117090 1.788772 0.000000 6.246852 2.208689 6.058744 7.533853 4.670705 2.249718 3.570690 1.096487 5.287053 6.375026 6.067528 6.928527 6.258044 7.734091 7.926560 6.796195 8.754125 7.517370 8.788510 7.734606 8.644251 8.699854 9.974647 2.572258 3.968396 3.786907 0.000000 5.652754 2.206742 5.418298 6.699484 4.153090 2.247967 2.837083 1.097534 4.597475 5.966618 4.933152 6.804214 6.268417 7.174284 7.820225 6.933947 8.882509 7.646539 8.408932 8.101068 8.983487 8.620477 10.095217 3.178234 3.304936 2.516326 1.858270 0.000000 3.816944 2.426639 4.808587 4.312034 2.032934 2.806361 2.563701 3.645466 1.112815 2.138550 2.159289 4.734458 2.702588 3.327974 5.125096 5.547637 6.250512 4.052018 4.495227 6.585186 6.880351 4.789180 7.082353 3.354303 3.626995 2.626859 4.550518 3.972707 0.000000 4.454730 4.601723 5.540715 4.026552 3.515414 4.932196 4.103363 5.575246 2.184143 2.846858 1.104641 5.775165 4.110488 2.963927 5.915720 6.912487 7.207655 5.124047 4.259036 8.030064 8.149350 5.188739 7.798170 5.647112 4.953697 3.637419 6.606697 5.477636 2.487259 0.000000 3.739833 3.937754 4.362230 3.702354 2.817683 3.924298 2.849553 4.480435 2.197258 3.543745 1.104514 5.393307 4.711510 4.069307 5.942438 6.318658 7.308859 5.969039 5.477412 7.602499 8.020855 6.293409 8.197559 4.796689 3.556789 2.115630 5.572780 4.197036 2.488991 1.778086 0.000000 3.088034 5.139962 4.150818 2.361951 2.935141 4.918449 3.676419 5.839525 2.204441 2.904634 1.101427 4.610938 4.286522 2.896613 4.856695 5.795529 6.249598 5.306939 4.262853 6.987916 7.171024 5.302400 6.969258 5.530518 4.191007 3.376551 6.901796 5.747117 3.093754 1.799256 1.786620 0.000000 4.188998 3.600051 5.385559 4.928648 2.866664 3.652948 3.877135 4.823069 2.709019 2.172840 4.219149 3.971618 1.096129 3.429357 4.006476 4.593102 4.653760 2.178380 3.913722 5.150408 5.168023 3.442986 5.356508 3.367336 4.641315 4.558077 5.348614 5.595695 2.560165 4.546669 4.837325 4.763273 0.000000 4.023485 6.069633 5.534137 3.083600 3.895997 6.056468 5.127658 7.135088 2.815998 2.179999 2.601173 4.751239 3.435182 1.093661 4.340772 6.113364 5.507847 3.917576 2.171467 6.973920 6.712948 3.438224 5.766687 6.401068 5.755927 5.132047 8.098862 7.297268 3.659611 2.526738 3.682807 2.250217 4.338174 0.000000 2.944707 6.681401 4.415204 2.705234 3.811070 6.040063 5.222262 7.490645 3.950015 3.103141 4.679990 2.171842 3.377600 2.957869 1.095441 3.460801 2.196173 3.527720 3.124920 3.930077 3.443448 3.413600 2.771219 5.848990 5.386994 5.843775 8.245771 7.959638 4.878239 5.262349 5.534046 4.231504 4.037001 3.398349 0.000000 2.923117 5.892956 2.570834 4.370377 3.728481 4.514973 4.039988 5.836108 5.130212 5.423729 6.079070 2.176855 5.368885 6.269902 3.460186 1.094119 3.964144 6.168965 6.969369 2.201444 3.458516 6.930577 5.481322 3.978864 3.416007 5.025575 6.256608 6.380253 5.649482 7.089424 6.232484 5.957790 5.035715 6.640779 4.345286 0.000000 5.839060 6.014964 7.235646 6.198344 5.078136 6.136003 6.292677 7.284112 4.712741 3.451988 6.015870 5.025859 2.175170 3.919880 4.355908 5.687496 4.392433 1.095906 3.439010 5.700579 5.096368 2.182118 4.375691 5.706815 6.956794 6.966329 7.707850 8.085222 4.767799 6.106165 6.875262 6.333188 2.507565 5.013473 4.267332 6.470460 0.000000 5.710886 7.743736 7.336387 4.847495 5.713448 7.802762 7.122057 8.976724 4.764287 3.447804 5.000629 5.656568 3.913554 2.176432 4.661526 6.969359 5.289683 3.439345 1.095957 7.388910 6.659471 2.179541 4.873324 7.882238 7.735452 7.343449 9.812581 9.335287 5.429180 4.780403 6.103677 4.724795 5.009648 2.493228 3.662805 7.780204 4.348330 0.000000 4.997069 7.626231 5.026108 6.167233 5.716064 6.422603 6.278928 7.739293 6.908996 6.716846 8.069006 3.399751 6.224217 7.439451 3.930105 2.173452 3.459965 6.531691 7.700151 1.095151 2.180032 7.282082 4.741471 5.594530 5.832235 7.338612 7.949974 8.479152 7.377038 8.961791 8.422828 7.936601 5.914051 8.031775 5.025176 2.539803 6.486014 8.461808 0.000000 5.749199 8.643952 6.385544 6.431852 6.497468 7.719901 7.499654 9.147186 7.275112 6.557305 8.449764 3.858312 5.917584 6.927287 3.431653 3.440722 2.173839 5.680429 6.725659 2.174208 1.096397 6.117385 2.765162 6.939512 7.323227 8.504575 9.461900 9.928045 7.840897 9.154231 9.086796 8.225118 5.941158 7.633326 4.352909 4.362648 5.524927 7.317688 2.501044 0.000000 6.463873 7.736622 8.060441 6.175520 6.176443 7.849883 7.591640 9.052115 5.476694 3.945168 6.315832 5.789301 3.442956 3.446948 4.681317 6.802128 4.748758 2.184541 2.181814 6.834359 5.909885 1.096313 4.089537 7.626773 8.231762 8.080268 9.669238 9.670550 5.856844 6.200154 7.370362 6.326004 4.350912 4.342820 4.104011 7.724657 2.517953 2.514485 7.783804 6.307121 0.000000 5.516034 8.243542 6.882639 5.455047 5.970992 7.797318 7.387002 9.228756 5.970429 4.685483 6.949538 4.150750 4.186788 4.457642 2.822857 4.894991 2.171966 3.367253 3.694194 4.535931 3.322073 3.065327 1.105117 7.336996 7.643250 8.131805 9.793808 9.906234 6.621796 7.292570 7.896242 6.687412 4.829320 5.230504 2.755217 5.970054 3.519052 4.058086 5.449728 3.584361 2.996874 0.000000 5.582549 9.251453 6.768646 5.319915 6.572211 8.587869 7.941461 10.070825 6.749748 5.658159 7.513517 4.198704 5.485697 5.272791 2.897655 4.890367 2.175525 4.928327 4.685852 4.486961 3.262060 4.496785 1.106168 8.166768 7.989713 8.664671 10.692692 10.656611 7.580938 7.978199 8.408139 7.012490 6.125056 5.771354 2.885975 5.953801 5.225424 4.808335 5.374678 3.483219 4.488148 1.778637 0.000000 6.294905 9.293165 7.385453 6.439011 6.993604 8.646129 8.290734 10.106631 7.302028 6.182572 8.342287 4.600777 5.599077 6.108161 3.466473 4.903920 2.178879 4.890888 5.463611 4.084678 2.672116 4.814248 1.103246 8.028715 8.351508 9.153703 10.567122 10.840605 7.951351 8.820432 9.200020 8.033610 6.017217 6.829924 3.840259 5.983927 4.806381 5.797902 4.765420 2.414746 4.674917 1.790539 1.785227 0.000000 0.2980996 0.2061868 0.1655753 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= 273 273 273 274 274 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 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= 17020 NPrTT= 85623 LenC2= 15186 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.69299340877 -1374.69245587179 0.000537536975 -1375.11774177056 -0.425285898765 -1375.14877060140 -0.031028830841 -1375.33661987116 -0.187849269766 -1375.34266243116 -0.006042559999 -1375.34440761600 -0.001745184842 -1375.34465216907 -0.000244553066 -1375.34465665354 -0.000004484469 -1375.34478638607 -0.000129732534 -1375.34478868886 -0.000002302791 -1375.34478696840 0.000001720466 -1375.34479002414 -0.000003055743 -1375.34479007989 -0.000000055752 -1375.34479008292 -0.000000003023 -1375.34479008312 -0.000000000206 -1375.34479008312 0.000000000004 -1375.34479008314 -0.000000000021 -1375.34479008 18 1.371517464384e+03 -7.700155264406e+03 2.714713463537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.28131213e-01 -1.81811062e+00 -2.48793791e-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 7 6 6 6 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 0.010842074 -0.104721423 -0.034814054 0.038688007 -0.008778044 0.005059790 -0.113488403 0.101551569 -0.088873634 0.102356420 0.073692322 0.126563392 0.023519212 -0.016440948 -0.047143705 -0.014150283 0.010086239 -0.001464866 -0.011299396 -0.001183011 0.001775088 -0.010016976 -0.003357868 -0.006663791 0.006765181 -0.002957927 0.002112816 0.004447535 0.002953491 -0.011402734 0.004108309 0.010278651 0.005769937 -0.033968688 -0.040274923 0.022407419 -0.001286893 -0.003307639 -0.006670185 0.001072397 0.013760068 0.004446442 0.011044017 -0.002743834 0.004596065 -0.007856298 0.012832814 -0.011427053 0.005025906 -0.000802386 0.000230364 0.000238590 -0.010385162 -0.002526657 0.001537336 0.003839182 0.008999570 -0.007583903 -0.001917543 0.000485548 -0.005515184 -0.002425492 0.000466827 0.002909318 -0.007146905 0.008213862 0.008332882 -0.008340664 0.006456123 -0.003832944 0.000479172 -0.000144559 0.006753191 -0.002077619 0.004155178 -0.000753816 -0.003383342 0.002966973 -0.005312081 -0.005295053 -0.000316010 -0.002726796 0.007530898 -0.003289174 -0.012112219 0.004840943 0.012715136 0.006355752 -0.002229793 -0.001831085 -0.002735463 0.002471070 -0.006565940 -0.000582750 -0.001665572 -0.002974329 0.000343398 -0.000351586 -0.003114332 0.002404334 -0.002990075 -0.000099010 -0.001188182 0.000120192 -0.000082478 0.001838794 0.000575135 0.000041929 0.000916982 -0.005290870 -0.001005253 0.000593713 0.001557901 0.004572564 -0.003826619 0.000523023 -0.001138371 -0.001753044 -0.003694654 0.001809813 0.001816995 -0.003685689 0.004207537 0.002009152 0.001602160 -0.000833403 -0.000596809 0.000181414 0.004569308 -0.003332749 -0.003428221 -0.000241055 0.126563392 0.025600346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.42460546500 -1375.42463062110 -0.000025156098 -1375.42462811564 0.000002505458 -1375.42463086258 -0.000002746937 -1375.42463091620 -0.000000053623 -1375.42463093974 -0.000000023537 -1375.42463094548 -0.000000005737 -1375.42463094581 -0.000000000335 -1375.42463094591 -0.000000000098 -1375.42463094590 0.000000000010 -1375.42463095 10 1.369468510203e+03 -7.543321928408e+03 2.638054253942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287298 -18.782189 -18.762556 -18.761314 -14.038438 -9.967534 -9.960148 -9.956131 -9.948549 -9.940507 -9.935242 -9.928440 -9.925935 -9.924916 -9.922021 -9.916314 -9.910156 -9.908652 -9.908569 -9.905676 -9.904904 -9.900818 -9.884545 -7.878385 -5.898509 -5.896556 -5.895266 -0.969555 -0.964386 -0.874233 -0.842505 -0.802893 -0.778383 -0.723629 -0.715277 -0.705239 -0.676183 -0.668837 -0.654298 -0.636544 -0.624815 -0.604658 -0.576942 -0.558641 -0.544901 -0.541025 -0.535865 -0.511896 -0.481009 -0.472201 -0.463159 -0.448002 -0.436624 -0.432125 -0.427081 -0.418782 -0.410244 -0.402238 -0.401812 -0.388889 -0.387276 -0.384433 -0.382671 -0.374438 -0.370683 -0.358402 -0.351952 -0.349289 -0.337505 -0.334086 -0.332547 -0.329223 -0.328432 -0.320054 -0.314659 -0.302396 -0.296621 -0.287271 -0.256660 -0.250938 -0.242404 -0.238532 -0.237069 -0.233809 -0.227021 -0.225799 -0.223893 -0.201600 -0.097191 -0.070238 -0.055400 -0.044508 -0.037916 -0.012725 -0.003334 0.008552 0.018580 0.033356 0.074282 0.080412 0.086635 0.088797 0.092179 0.095572 0.096285 0.100627 0.119241 0.122223 0.127859 0.129667 0.132820 0.137831 0.141337 0.145916 0.147590 0.152048 0.153841 0.159266 0.161659 0.166267 0.172172 0.175021 0.180365 0.192185 0.200290 0.206660 0.212968 0.216237 0.222426 0.225661 0.232764 0.240169 0.241027 0.254431 0.262770 0.267908 0.274118 0.276319 0.282738 0.289274 0.292166 0.300364 0.312847 0.315013 0.320705 0.323817 0.327151 0.336778 0.339678 0.347801 0.352590 0.355853 0.359940 0.360751 0.369175 0.372617 0.378905 0.380334 0.383739 0.389229 0.391167 0.393768 0.398794 0.403705 0.409947 0.413395 0.418925 0.426087 0.433365 0.436822 0.444660 0.454808 0.470748 0.472383 0.478323 0.491360 0.501455 0.505920 0.506412 0.516396 0.536637 0.549394 0.553488 0.569053 0.596578 0.603655 0.617146 0.620972 0.628774 0.633808 0.636252 0.646485 0.659561 0.680277 0.684933 0.699299 0.710950 0.714790 0.729694 0.749115 0.768086 0.781503 0.789466 0.796043 0.821352 0.835800 0.839909 0.850517 0.877278 0.896608 0.897002 0.900242 0.905397 0.928054 0.931211 0.947680 0.953780 0.963289 0.970878 0.991662 0.998454 1.007551 1.028839 1.046498 1.053868 1.066996 1.077898 1.089571 1.111111 1.127474 1.128213 1.136749 1.146626 1.157675 1.166071 1.182346 1.197602 1.216542 1.245395 1.246638 1.258936 1.275710 1.291806 1.331687 1.355599 1.384928 1.420399 1.461852 1.469521 1.491301 1.521151 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74108 1.22729 0.97893 1.00400 1.14375 0.62307 1.79662 1.79652 1.79644 0.20911 0.20947 0.20927 0.69463 0.68949 0.69086 0.39726 0.47594 0.40356 1.13275 0.85896 0.97753 0.96402 0.98931 1.29943 1.01382 0.31315 0.46456 0.29207 1.13285 0.85891 0.97812 1.01597 0.99520 1.15970 1.10861 0.38722 0.46922 0.43694 1.13285 0.85892 0.97829 1.01934 1.10830 1.12157 1.03303 0.43084 0.44377 0.39852 1.15990 0.83031 0.86027 0.86050 0.91082 1.09027 0.85230 0.16719 0.45053 0.15200 1.17447 0.81403 0.76847 0.50380 0.74691 0.91708 0.88620 0.07017 0.12525 -0.00734 1.17428 0.81414 0.73488 0.64799 0.97686 0.90011 0.77956 0.24652 0.12179 0.01746 1.17440 0.81426 0.76459 0.60958 0.78271 0.94021 0.87236 0.11959 0.19484 0.08710 1.17438 0.81393 0.72985 0.65529 0.74804 0.90802 0.93043 0.03247 0.12392 0.12634 1.17440 0.81390 0.75359 0.41666 0.79788 0.90523 0.87880 0.13577 -0.18133 -0.15876 1.17420 0.81429 0.72020 0.71873 0.91291 0.87064 0.93901 0.19920 0.15217 0.23654 1.17448 0.81384 0.75529 0.55809 0.88747 0.80120 0.87476 0.02974 0.07012 0.02959 1.17439 0.81399 0.75340 0.56297 0.78678 0.91161 0.91229 0.21274 0.04911 0.17978 1.17439 0.81399 0.75163 0.57889 0.78191 0.94442 0.88594 0.21998 0.17977 0.05495 1.17436 0.81390 0.75336 0.57446 0.91311 0.84847 0.85998 0.23535 0.10464 0.07097 1.17437 0.81407 0.75394 0.55215 0.86977 0.85065 0.89797 0.06141 0.08898 0.21040 1.17444 0.81402 0.76114 0.38399 0.87228 0.83351 0.85890 -0.10287 -0.02978 -0.02681 1.17441 0.81413 0.75431 0.52530 0.78559 0.93382 0.88657 0.20281 0.15711 0.00086 1.17441 0.81411 0.75280 0.53943 0.78859 0.91058 0.90694 0.23477 -0.01877 0.15637 1.17442 0.81413 0.75726 0.51854 0.89612 0.84048 0.86601 0.17408 0.10059 0.05635 1.17442 0.81406 0.75513 0.55575 0.87574 0.85691 0.87146 0.13024 0.22246 0.16496 1.17442 0.81416 0.75454 0.53818 0.78523 0.91653 0.90016 0.20794 0.04719 0.11115 1.17418 0.81429 0.72201 0.74555 0.92971 0.92143 0.88464 0.22689 0.22433 0.16896 0.51416 0.23421 0.49720 0.21225 0.51194 0.27419 0.51319 0.25919 0.51309 0.26513 0.50443 0.20864 0.50878 0.26634 0.51179 0.27465 0.50494 0.22451 0.51458 0.23640 0.51629 0.23044 0.50658 0.19439 0.50743 0.21131 0.51610 0.25898 0.51594 0.25555 0.51454 0.24886 0.51548 0.24706 0.51590 0.25368 0.50742 0.23890 0.50665 0.25354 0.51097 0.26695 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 N C C C 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 0.912685 -0.305591 -0.542738 -0.525418 -0.334087 0.000963 -0.413570 -0.359643 -0.242663 0.463857 -0.737900 0.005432 -0.357061 -0.385861 -0.348602 -0.273719 0.461172 -0.234919 -0.259233 -0.197976 -0.421136 -0.249483 -0.811987 0.251632 0.290548 0.213869 0.227621 0.221779 0.286934 0.224875 0.213563 0.270554 0.249026 0.253267 0.299036 0.281261 0.224922 0.228514 0.236605 0.237467 0.230420 0.253685 0.239817 0.222085 0.00000 -2.58002859e-01 -1.59335630e+00 -9.75946464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6558 -4.0499 -0.2481 4.1101 -142.7726 -149.8922 -122.2107 15.6173 6.2574 -12.5166 -4.4808 -11.6003 16.0811 15.6173 6.2574 -12.5166 1.1402 -65.6170 -25.9937 29.0467 -27.4968 29.4684 -10.7933 -5.6574 12.3862 -7.7616 -3265.9315 -2056.5712 -4015.1771 144.1081 250.1823 22.9153 538.8166 383.0904 441.6063 -883.7065 -1335.0417 -1042.7576 171.1550 38.9891 59.3453 0 -1375.4246309 3.947E-9 1.086E-5 -3.3313518,-8.6245545,11.9559063,11.61109,4.6522249,-9.3057721 C01 [X(C18H21N1O3S1)] -0.2580029 -1.5933563 -0.0975946 @ -0.000008500 0.000005505 0.000001059 0.000030430 -0.000005019 0.000009596 0.000001508 -0.000004973 -0.000004032 0.000003208 -0.000005343 0.000001002 -0.000014901 -0.000006073 0.000000908 0.000011369 0.000013181 -0.000010590 0.000006247 0.000002250 0.000012048 -0.000010300 -0.000006448 0.000002422 0.000017492 -0.000007947 0.000016353 -0.000008683 -0.000004094 -0.000013520 -0.000003696 0.000017731 0.000005386 0.000009807 -0.000002032 0.000024058 -0.000002801 0.000010946 0.000001253 -0.000001064 -0.000004660 0.000004411 0.000010677 0.000016267 -0.000032914 -0.000027098 -0.000016789 -0.000005747 -0.000043382 -0.000039610 0.000001294 -0.000002664 -0.000001477 0.000004175 -0.000000065 -0.000001230 0.000002919 0.000000366 0.000022612 -0.000031787 0.000020138 0.000003649 0.000011701 -0.000007503 -0.000003954 0.000004539 -0.000012465 -0.000019909 -0.000000082 0.000004577 0.000004110 0.000002223 0.000009683 0.000003505 -0.000005195 0.000005929 0.000008939 -0.000002323 0.000009854 0.000014024 -0.000005590 0.000011596 0.000007166 0.000004306 0.000009942 -0.000000158 0.000001766 0.000005345 0.000001225 0.000007905 0.000010004 -0.000008489 0.000006096 0.000007158 -0.000006386 0.000009315 -0.000000912 -0.000001117 0.000003625 -0.000001541 0.000000107 0.000006311 -0.000007309 0.000003434 0.000003257 0.000006990 0.000007546 -0.000006449 -0.000003185 -0.000001122 -0.000001165 -0.000008301 -0.000003245 0.000005461 -0.000002259 0.000000026 -0.000006174 -0.000005089 -0.000000168 -0.000012015 -0.000005528 -0.000004942 0.000000792 -0.000005482 0.000004942 -0.000001151 0.000000537 0.000003561 -0.000001128 -0.000010129 0.000004461 -0.000014320 310.26249999999976 AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000186416 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.26249999999976 0 1 AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28257.inp" -scrdir="/scratch/" chk=000186416-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186416 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 14 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000064 0.124588 0.026114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.3745101144 280 648 280 88 88 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 0 310.26249999999976 AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064891 0.000000 1.639894 5.424846 0.000000 1.633792 6.084847 2.842951 0.000000 1.948394 3.178695 2.854114 2.991557 0.000000 4.046822 1.519719 4.127950 5.326729 2.433003 0.000000 2.828727 2.570480 2.908869 3.997937 1.487513 1.516357 0.000000 5.400429 1.511061 5.295016 6.587779 3.781871 1.497193 2.623756 0.000000 2.918126 3.325545 4.110244 3.222718 1.511783 3.262382 2.528565 4.334111 0.000000 3.395737 4.356583 4.900145 3.426691 2.498764 4.364457 3.834598 5.541493 1.533090 0.000000 3.428598 4.198483 4.440869 3.165923 2.587071 4.211360 3.175427 5.008462 1.547600 2.598576 0.000000 1.891520 5.843648 2.827567 2.852542 2.998852 4.802001 4.053267 6.285016 3.951717 3.788178 4.889304 0.000000 4.076205 4.356676 5.497782 4.460054 3.052173 4.415444 4.313521 5.617467 2.538117 1.419663 3.890254 3.883235 0.000000 3.973946 5.683266 5.572284 3.395859 3.627459 5.701843 4.983256 6.853068 2.590492 1.416324 2.974484 4.345290 2.439233 0.000000 2.837761 6.589236 4.079618 3.137215 3.781085 5.776663 5.078949 7.268023 4.289862 3.617911 5.212398 1.399692 3.610711 3.822952 0.000000 2.823970 6.131372 3.049828 4.072256 3.724495 4.904994 4.411839 6.331127 4.942668 4.929035 5.973851 1.403919 4.782033 5.656243 2.480093 0.000000 4.163778 7.538093 5.212962 4.525221 4.996664 6.730729 6.238557 8.220964 5.527260 4.693018 6.561515 2.423082 4.332814 4.867229 1.420722 2.870929 0.000000 5.087802 5.662633 6.581221 5.272566 4.380268 5.759518 5.693515 6.952222 3.848268 2.462435 5.047874 4.513187 1.410588 2.824004 3.825642 5.398383 4.170241 0.000000 5.007038 6.740284 6.645273 4.407842 4.800871 6.799636 6.219155 7.987753 3.884002 2.459315 4.381282 4.916861 2.817617 1.414829 4.025236 6.187529 4.721667 2.443899 0.000000 4.135557 7.127621 4.437904 5.199972 4.936178 5.985279 5.693255 7.393399 6.030776 5.746858 7.165114 2.399589 5.330769 6.391369 2.835031 1.412449 2.472943 5.631522 6.645415 0.000000 4.652905 7.756684 5.333432 5.374630 5.454045 6.796929 6.473871 8.252790 6.267665 5.639808 7.406613 2.761927 5.128687 6.054464 2.438840 2.452968 1.418597 5.082259 6.015157 1.415074 0.000000 5.494529 6.737396 7.098126 5.255904 5.112002 6.830297 6.523481 8.036504 4.380731 2.848934 5.250733 4.998350 2.448327 2.452926 4.032428 6.077483 4.380199 1.416027 1.413364 6.297865 5.551672 0.000000 5.377326 8.586901 6.575672 5.397791 6.124309 7.953264 7.475591 9.426648 6.361304 5.245115 7.321023 3.818434 4.829973 5.095510 2.545868 4.388330 1.517444 4.231701 4.529118 3.868328 2.562545 4.063003 0.000000 4.141339 2.192806 4.247303 5.569839 2.720731 1.097340 2.219552 2.246431 3.722491 4.518597 4.910833 4.451426 4.265608 5.896476 5.420918 4.332958 6.189291 5.489506 6.837933 5.248643 6.090104 6.672787 7.440894 0.000000 2.668484 3.495408 2.142421 4.008877 2.114889 2.163549 1.109036 3.166885 3.411567 4.608402 3.931893 3.880023 5.069407 5.665984 5.099897 4.006492 6.220144 6.386158 6.872186 5.345740 6.297267 7.187693 7.571031 2.589023 0.000000 3.412582 2.728075 3.450811 4.237364 2.176904 2.160278 1.108954 2.718870 2.668803 4.166907 2.783310 4.915018 4.878582 5.177332 5.861503 5.403248 7.110004 6.277754 6.515299 6.722597 7.457738 6.988559 8.277238 3.117089 1.788772 0.000000 6.246851 2.208689 6.058744 7.533852 4.670704 2.249718 3.570690 1.096487 5.287052 6.375026 6.067527 6.928526 6.258043 7.734090 7.926560 6.796195 8.754125 7.517370 8.788510 7.734606 8.644251 8.699854 9.974647 2.572258 3.968396 3.786906 0.000000 5.652754 2.206743 5.418297 6.699484 4.153090 2.247966 2.837083 1.097534 4.597474 5.966618 4.933151 6.804213 6.268416 7.174284 7.820225 6.933947 8.882509 7.646539 8.408932 8.101067 8.983487 8.620477 10.095217 3.178234 3.304935 2.516326 1.858270 0.000000 3.816944 2.426638 4.808587 4.312034 2.032934 2.806361 2.563702 3.645466 1.112815 2.138550 2.159288 4.734459 2.702588 3.327974 5.125097 5.547638 6.250512 4.052018 4.495228 6.585186 6.880351 4.789180 7.082353 3.354303 3.626995 2.626859 4.550518 3.972707 0.000000 4.454730 4.601722 5.540715 4.026553 3.515414 4.932196 4.103363 5.575245 2.184144 2.846859 1.104642 5.775165 4.110488 2.963928 5.915721 6.912488 7.207655 5.124047 4.259037 8.030064 8.149351 5.188739 7.798171 5.647112 4.953698 3.637419 6.606696 5.477636 2.487260 0.000000 3.739833 3.937754 4.362229 3.702354 2.817683 3.924298 2.849553 4.480434 2.197258 3.543745 1.104514 5.393307 4.711510 4.069307 5.942438 6.318659 7.308858 5.969039 5.477412 7.602498 8.020854 6.293408 8.197558 4.796689 3.556790 2.115631 5.572780 4.197036 2.488991 1.778086 0.000000 3.088034 5.139962 4.150818 2.361952 2.935141 4.918449 3.676419 5.839525 2.204441 2.904634 1.101427 4.610938 4.286522 2.896613 4.856695 5.795530 6.249598 5.306939 4.262854 6.987916 7.171024 5.302400 6.969258 5.530517 4.191007 3.376551 6.901796 5.747117 3.093754 1.799256 1.786619 0.000000 4.188998 3.600051 5.385559 4.928648 2.866663 3.652948 3.877135 4.823069 2.709019 2.172840 4.219149 3.971618 1.096129 3.429357 4.006477 4.593102 4.653760 2.178380 3.913722 5.150407 5.168023 3.442986 5.356509 3.367335 4.641315 4.558076 5.348613 5.595694 2.560165 4.546670 4.837325 4.763273 0.000000 4.023485 6.069632 5.534137 3.083600 3.895996 6.056468 5.127658 7.135087 2.815998 2.179999 2.601173 4.751239 3.435182 1.093662 4.340773 6.113364 5.507847 3.917576 2.171468 6.973920 6.712948 3.438224 5.766687 6.401067 5.755928 5.132046 8.098861 7.297267 3.659611 2.526738 3.682806 2.250217 4.338174 0.000000 2.944707 6.681402 4.415204 2.705234 3.811070 6.040063 5.222263 7.490645 3.950015 3.103141 4.679990 2.171843 3.377600 2.957869 1.095441 3.460802 2.196173 3.527719 3.124920 3.930077 3.443447 3.413600 2.771218 5.848989 5.386995 5.843775 8.245771 7.959638 4.878240 5.262349 5.534046 4.231505 4.037001 3.398349 0.000000 2.923117 5.892957 2.570835 4.370377 3.728481 4.514973 4.039988 5.836108 5.130212 5.423729 6.079070 2.176854 5.368885 6.269902 3.460186 1.094119 3.964144 6.168965 6.969370 2.201443 3.458515 6.930577 5.481321 3.978865 3.416007 5.025575 6.256608 6.380253 5.649482 7.089425 6.232484 5.957790 5.035715 6.640779 4.345286 0.000000 5.839061 6.014964 7.235646 6.198344 5.078136 6.136004 6.292678 7.284112 4.712741 3.451989 6.015870 5.025858 2.175171 3.919880 4.355908 5.687496 4.392433 1.095906 3.439010 5.700579 5.096368 2.182119 4.375691 5.706815 6.956795 6.966328 7.707850 8.085222 4.767800 6.106165 6.875262 6.333188 2.507565 5.013473 4.267332 6.470460 0.000000 5.710886 7.743736 7.336386 4.847495 5.713448 7.802762 7.122058 8.976724 4.764287 3.447803 5.000630 5.656568 3.913554 2.176431 4.661527 6.969359 5.289682 3.439345 1.095957 7.388910 6.659470 2.179541 4.873324 7.882238 7.735453 7.343448 9.812580 9.335287 5.429180 4.780403 6.103676 4.724795 5.009649 2.493229 3.662805 7.780204 4.348331 0.000000 4.997069 7.626232 5.026108 6.167233 5.716065 6.422603 6.278929 7.739293 6.908996 6.716847 8.069006 3.399751 6.224218 7.439451 3.930105 2.173452 3.459965 6.531691 7.700151 1.095151 2.180033 7.282083 4.741471 5.594530 5.832236 7.338612 7.949975 8.479152 7.377039 8.961792 8.422828 7.936601 5.914052 8.031775 5.025177 2.539803 6.486014 8.461808 0.000000 5.749200 8.643952 6.385544 6.431852 6.497469 7.719901 7.499655 9.147186 7.275112 6.557305 8.449764 3.858312 5.917585 6.927287 3.431653 3.440722 2.173839 5.680429 6.725659 2.174208 1.096397 6.117385 2.765162 6.939512 7.323228 8.504575 9.461900 9.928045 7.840898 9.154232 9.086796 8.225118 5.941159 7.633327 4.352910 4.362648 5.524927 7.317688 2.501043 0.000000 6.463874 7.736622 8.060441 6.175520 6.176444 7.849883 7.591641 9.052115 5.476695 3.945167 6.315833 5.789302 3.442957 3.446947 4.681317 6.802128 4.748758 2.184541 2.181814 6.834359 5.909885 1.096313 4.089537 7.626772 8.231763 8.080268 9.669238 9.670550 5.856845 6.200155 7.370362 6.326004 4.350913 4.342820 4.104011 7.724657 2.517954 2.514485 7.783805 6.307122 0.000000 5.516035 8.243541 6.882639 5.455047 5.970993 7.797318 7.387003 9.228755 5.970429 4.685483 6.949538 4.150750 4.186788 4.457642 2.822857 4.894991 2.171966 3.367252 3.694194 4.535932 3.322073 3.065327 1.105118 7.336996 7.643251 8.131805 9.793808 9.906234 6.621796 7.292571 7.896242 6.687412 4.829320 5.230504 2.755217 5.970054 3.519051 4.058086 5.449728 3.584362 2.996874 0.000000 5.582549 9.251453 6.768646 5.319914 6.572211 8.587869 7.941461 10.070825 6.749748 5.658159 7.513517 4.198704 5.485697 5.272791 2.897654 4.890367 2.175524 4.928327 4.685852 4.486961 3.262059 4.496786 1.106168 8.166768 7.989713 8.664671 10.692692 10.656611 7.580938 7.978200 8.408139 7.012490 6.125056 5.771354 2.885974 5.953800 5.225424 4.808335 5.374678 3.483218 4.488148 1.778638 0.000000 6.294906 9.293165 7.385453 6.439011 6.993604 8.646129 8.290735 10.106632 7.302028 6.182572 8.342287 4.600777 5.599078 6.108161 3.466473 4.903921 2.178880 4.890888 5.463611 4.084679 2.672116 4.814249 1.103246 8.028716 8.351509 9.153703 10.567122 10.840605 7.951351 8.820433 9.200020 8.033611 6.017218 6.829925 3.840259 5.983927 4.806381 5.797903 4.765420 2.414747 4.674917 1.790539 1.785226 0.000000 C18H21NO3S 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 0 310.26249999999976 AuxInfo=1/0/N:23,11,22,18,19,20,21,13,14,16,15,7,8,17,9,10,6,12,5,3,4,2,1/E:(4,5)(8,9)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s10;s10;s12;s12;s15;s13;s14;s16;s17s20;s18s19;s17;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980996 0.2061868 0.1655753 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= 17020 NPrTT= 85623 LenC2= 15186 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 268 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.73256318027 -1374.27621037568 0.456352804590 -1374.51720447084 -0.240994095160 -1374.39107229550 0.126132175335 -1375.29408957453 -0.903017279029 -1375.16521187025 0.128877704287 -1375.38886321307 -0.223651342821 -1375.42007542989 -0.031212216822 -1375.42367848669 -0.003603056804 -1375.42428073443 -0.000602247734 -1375.42438176247 -0.000101028043 -1375.42438515205 -0.000003389577 -1375.42460898457 -0.000223832518 -1375.42461166739 -0.000002682823 -1375.42461007086 0.000001596528 -1375.42461214634 -0.000002075478 -1375.42461237995 -0.000000233610 -1375.42461238706 -0.000000007111 -1375.42461238794 -0.000000000886 -1375.42461238823 -0.000000000284 -1375.42461238832 -0.000000000095 -1375.42461238827 0.000000000049 -1375.42461239 22 1.369468690238e+03 -7.543322315052e+03 2.638054502311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.92D+02 9.39D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.22D+02 2.68D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.54D-01 1.20D-01. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.47D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.76D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.58D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.53D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.354 19.901 218.525 -12.630 20.004 193.280 496.071 81.135 449.201 -8.942 51.843 435.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8643.900S Mon Oct 9 15:01:18 2017 -88.28728 -18.78219 -18.76253 -18.76131 -14.03842 -9.96754 -9.96015 -9.95612 -9.94855 -9.94051 -9.93524 -9.92844 -9.92593 -9.92492 -9.92201 -9.91633 -9.91016 -9.90866 -9.90856 -9.90568 -9.90492 -9.90082 -9.88454 -7.87837 -5.89850 -5.89654 -5.89525 -0.96956 -0.96438 -0.87422 -0.84250 -0.80289 -0.77839 -0.72363 -0.71528 -0.70524 -0.67619 -0.66884 -0.65430 -0.63654 -0.62481 -0.60466 -0.57694 -0.55864 -0.54490 -0.54103 -0.53587 -0.51190 -0.48101 -0.47220 -0.46316 -0.44800 -0.43662 -0.43212 -0.42708 -0.41878 -0.41024 -0.40224 -0.40181 -0.38889 -0.38727 -0.38443 -0.38267 -0.37444 -0.37068 -0.35840 -0.35195 -0.34929 -0.33750 -0.33408 -0.33255 -0.32923 -0.32843 -0.32005 -0.31466 -0.30240 -0.29662 -0.28727 -0.25665 -0.25094 -0.24240 -0.23852 -0.23707 -0.23381 -0.22702 -0.22580 -0.22389 -0.20159 -0.09718 -0.07024 -0.05540 -0.04451 -0.03792 -0.01272 -0.00334 0.00860 0.01858 0.03336 0.07430 0.08042 0.08664 0.08881 0.09218 0.09558 0.09629 0.10063 0.11926 0.12223 0.12786 0.12968 0.13282 0.13784 0.14134 0.14593 0.14760 0.15206 0.15384 0.15929 0.16166 0.16627 0.17219 0.17503 0.18037 0.19220 0.20028 0.20666 0.21298 0.21625 0.22242 0.22567 0.23278 0.24018 0.24103 0.25444 0.26281 0.26791 0.27412 0.27633 0.28276 0.28924 0.29215 0.30034 0.31284 0.31501 0.32071 0.32385 0.32716 0.33678 0.33968 0.34783 0.35259 0.35585 0.35993 0.36078 0.36919 0.37263 0.37891 0.38037 0.38375 0.38925 0.39117 0.39378 0.39879 0.40369 0.40993 0.41338 0.41893 0.42610 0.43336 0.43682 0.44463 0.45480 0.47075 0.47240 0.47832 0.49136 0.50146 0.50593 0.50640 0.51642 0.53663 0.54941 0.55346 0.56906 0.59660 0.60365 0.61716 0.62097 0.62876 0.63382 0.63625 0.64649 0.65953 0.68027 0.68492 0.69929 0.71097 0.71479 0.72969 0.74911 0.76810 0.78153 0.78946 0.79604 0.82134 0.83581 0.83993 0.85051 0.87729 0.89663 0.89699 0.90024 0.90540 0.92806 0.93122 0.94769 0.95378 0.96329 0.97090 0.99170 0.99848 1.00755 1.02883 1.04650 1.05389 1.06700 1.07793 1.08958 1.11111 1.12748 1.12822 1.13675 1.14663 1.15769 1.16607 1.18235 1.19760 1.21655 1.24541 1.24665 1.25894 1.27571 1.29180 1.33168 1.35560 1.38493 1.42040 1.46187 1.46953 1.49131 1.52113 1.58620 1.63144 5.09209 5.15405 5.20244 7.43481 22.28110 22.33316 22.39634 22.52857 22.54108 22.54413 22.55912 22.56909 22.60933 22.62428 22.63102 22.64758 22.65354 22.68104 22.68803 22.70802 22.77701 22.77944 31.48318 41.43876 41.45929 41.46689 191.68055 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 N C C C 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 0.913056 -0.305580 -0.542819 -0.525508 -0.334357 0.000931 -0.413486 -0.359650 -0.242297 0.463294 -0.737834 0.005343 -0.356874 -0.385663 -0.348953 -0.273497 0.461278 -0.234886 -0.259178 -0.197929 -0.421191 -0.249457 -0.811956 0.251590 0.290534 0.213883 0.227635 0.221772 0.286889 0.224862 0.213538 0.270538 0.248984 0.253263 0.299112 0.281160 0.224888 0.228504 0.236591 0.237525 0.230419 0.253664 0.239790 0.222073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N C C C C C C C C C C C C C C C C C C 0.913056 -0.305580 -0.542819 -0.525508 -0.334357 0.252521 0.090931 0.089756 0.044592 0.463294 -0.028896 0.005343 -0.107890 -0.132400 -0.049841 0.007663 0.461278 -0.009998 -0.030675 0.038662 -0.183667 -0.019038 -0.096429 0.00000 5.05029153e-01 -6.03273849e-02 -1.53539808e+00 2.78354032e+02 1.99010710e+01 2.18525253e+02 -1.26300228e+01 2.00036245e+01 1.93280158e+02 -7.9475 -4.4286 -0.0013 -0.0011 0.0003 2.0394 10.6461 31.6051 37.0567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5658 31.5606 36.9509 38.6956 50.3585 56.4542 70.3686 76.3836 83.8918 122.9889 151.5159 170.6166 185.4604 193.9463 209.8944 217.5151 226.4107 243.5190 263.7984 275.5520 286.3908 302.8911 340.5170 364.9275 384.7133 393.7849 400.3322 416.1809 438.6499 456.3404 499.4569 507.9446 513.1515 537.4756 550.1612 614.9235 630.6513 655.1692 685.4674 686.9504 701.6359 729.2099 782.3104 788.3531 792.9960 806.8810 811.3816 820.5609 853.9503 883.5624 902.3913 917.0489 926.2331 929.2042 958.6046 978.2362 979.7959 988.2580 990.5068 993.0543 996.0305 1002.6355 1019.8364 1026.5597 1036.0795 1053.8298 1066.2508 1072.3293 1073.2779 1088.5904 1093.7549 1108.4170 1117.4486 1139.5344 1171.7769 1175.0454 1192.6311 1215.7977 1218.9511 1228.1103 1252.7081 1295.7378 1297.4605 1302.6824 1324.4478 1334.4422 1373.1679 1383.3810 1384.8015 1395.9843 1399.2606 1421.5307 1436.8583 1454.7984 1467.2247 1469.2563 1476.3325 1478.1844 1479.4409 1484.5367 1498.7540 1571.2818 1591.3287 1612.7188 1616.0706 2944.5905 2959.0139 2981.8493 2994.0877 3017.6081 3063.3064 3066.9436 3079.2644 3090.4580 3111.4903 3113.9575 3119.7809 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