Gaussian 09 GINC-KIMIK2022 CBGUSER 000210927 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.25389999999976 0 1 AuxInfo=1/0/N:23,19,22,20,12,13,16,17,24,10,9,21,18,11,15,14,8,7,6,5,2,3,4,1/E:(5,6)(7,8)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:43SO1O1OO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27501.inp" -scrdir="/scratch/" chk=000210927.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210927 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 20 21 22 22 23 23 23 24 2 3 6 9 15 19 14 11 29 10 14 30 21 24 10 25 26 27 28 12 13 16 31 17 32 18 16 17 33 34 20 21 23 35 36 22 37 38 24 39 40 41 42 43 1.4587 1.4425 1.7076 1.751 1.3743 1.4647 1.2209 1.4333 1.028 1.4779 1.4046 1.0304 1.3555 1.3601 1.5367 1.1116 1.1168 1.1142 1.1204 1.4017 1.4156 1.3986 1.0975 1.3858 1.0897 1.4915 1.3989 1.4136 1.0858 1.0889 1.4022 1.4107 1.5158 1.1033 1.1034 1.3964 1.0932 1.1072 1.4045 1.0874 1.0958 1.0994 1.0993 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 15 1 1 11 10 10 14 21 1 1 1 10 10 25 7 7 7 9 9 27 6 6 12 11 11 16 11 11 17 5 5 7 4 4 16 12 12 15 13 13 15 14 14 20 4 4 4 23 23 35 18 18 22 8 8 18 20 20 24 19 19 19 40 40 41 8 8 22 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 3 6 9 6 9 9 19 11 29 29 14 30 30 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 16 31 31 17 32 32 7 18 18 16 17 17 15 33 33 15 34 34 20 21 21 23 35 36 35 36 36 22 37 37 18 38 38 24 39 39 40 41 42 41 42 42 22 43 43 119.2074 103.818 109.7143 110.6524 108.7095 103.5769 118.0764 123.9456 119.7676 114.8633 119.4901 115.824 119.377 118.3832 111.735 111.8541 112.2731 109.2241 108.4471 102.8954 112.3402 108.6767 108.7551 111.0522 108.7597 107.0967 122.0164 117.7405 120.2401 120.1167 121.042 118.8339 120.0304 120.0721 119.8974 120.9473 123.8028 115.1867 125.866 112.7479 121.3861 119.0936 119.1945 121.7083 119.1202 121.6594 119.2203 119.052 121.931 118.9688 103.0151 108.3856 108.4555 112.8603 112.8546 110.8093 119.1166 119.9077 120.9747 122.1057 116.2099 121.6831 118.6335 120.781 120.5849 111.4267 111.2559 111.2831 108.102 108.13 106.4352 122.7852 115.8476 121.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 19 19 15 15 15 1 1 29 29 14 14 14 30 30 30 10 10 30 30 24 24 21 21 1 1 1 25 25 25 26 26 26 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 5 5 7 7 4 4 17 17 4 4 16 16 14 14 21 21 14 14 20 20 4 4 4 35 35 35 36 36 36 18 18 37 37 20 20 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 15 15 19 19 19 11 11 11 11 10 10 10 10 10 10 14 14 14 14 21 21 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 11 29 11 29 11 29 10 25 26 10 25 26 10 25 26 16 17 23 35 36 12 13 12 13 9 27 28 9 27 28 5 18 5 18 18 38 22 43 7 27 28 7 27 28 7 27 28 16 31 16 31 17 32 17 32 15 33 15 33 15 34 15 34 20 21 20 21 12 33 12 33 13 34 13 34 22 37 22 37 8 38 8 38 40 41 42 40 41 42 40 41 42 24 39 24 39 8 43 8 43 -171.8781 -6.2093 -42.8477 122.8211 73.4912 -120.84 46.857 169.6631 -75.2426 -85.1044 37.7017 152.796 157.194 -79.9999 35.0943 2.0552 -178.053 179.045 -61.1531 59.2176 28.2254 -151.143 -138.076 42.5556 -78.8507 157.8599 41.5958 75.2785 -48.011 -164.275 -15.3443 167.4409 -168.5539 14.2312 -0.0361 -179.6352 0.4795 -179.6987 -57.6378 64.3105 -178.0816 178.07 -59.9817 57.6261 66.6334 -171.4183 -53.8105 -177.9919 3.0135 1.3611 -177.6335 178.6622 -1.2436 -0.718 179.3763 -1.0496 179.6293 177.967 -1.3541 -0.2158 179.8547 179.6901 -0.2394 -40.5992 136.8502 136.5261 -46.0244 179.9934 -0.7032 0.1103 179.4136 -179.374 0.5573 0.5233 -179.5454 178.4769 -1.1593 0.951 -178.6851 -178.1309 1.4465 -0.6794 178.8979 179.9223 -59.3606 59.1508 63.2573 -176.0256 -57.5142 -63.3327 57.3843 175.8958 -0.5374 179.752 179.0947 -0.6159 -0.1903 179.9974 179.5209 -0.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 13365 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.82D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00172 0.00391 0.00541 0.00639 0.00712 0.00830 0.00865 0.01478 0.01630 0.01692 0.01798 0.01857 0.01977 0.02023 0.02058 0.02073 0.02081 0.02084 0.02092 0.02111 0.02131 0.02140 0.02144 0.02173 0.02226 0.02280 0.02634 0.02957 0.04068 0.04218 0.04727 0.04894 0.05285 0.05495 0.05592 0.05689 0.05793 0.05810 0.07130 0.08313 0.09374 0.09755 0.10694 0.11127 0.12037 0.13328 0.13611 0.14429 0.14927 0.15780 0.15942 0.15987 0.15996 0.16001 0.16005 0.16011 0.16042 0.16141 0.16231 0.16418 0.17338 0.20326 0.21770 0.22023 0.22089 0.22346 0.22464 0.22884 0.23173 0.23265 0.23618 0.24039 0.24485 0.25195 0.25486 0.25977 0.26353 0.27765 0.28742 0.30766 0.30992 0.31883 0.32143 0.32279 0.32762 0.33083 0.33288 0.33331 0.33760 0.33886 0.34015 0.34105 0.34248 0.34447 0.34649 0.34946 0.34997 0.35170 0.35491 0.36488 0.37815 0.39955 0.41093 0.41436 0.41779 0.42603 0.43655 0.44024 0.44294 0.44595 0.45178 0.45332 0.45830 0.46652 0.47781 0.49095 0.51588 0.52963 0.53727 0.61489 0.90524 0.93093 RFO step: Lambda=-5.95063296D-08. 1 2 0.00138180 0.00000098 0.00000076 0.00000037 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 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 3.13231 3.08830 4.05012 3.68627 2.62711 2.80439 2.41065 2.65799 1.97304 2.77004 2.60976 1.94688 2.58130 2.58194 2.89396 2.08034 2.07926 2.09299 2.09287 2.70083 2.70607 2.65218 2.07356 2.64003 2.06682 2.85018 2.69143 2.69029 2.06590 2.06669 2.67943 2.68526 2.88180 2.09440 2.09507 2.66239 2.06875 2.07400 2.67384 2.06808 2.08812 2.08446 2.08427 2.07124 2.07862 1.98372 1.85714 1.89873 1.87325 1.73647 2.07065 1.94599 1.69512 1.94086 2.11958 2.01550 2.14752 2.04973 1.91975 1.78848 1.81877 1.98566 1.97960 1.95356 1.95747 1.93617 1.86522 1.92228 1.90111 1.87874 2.15026 2.06301 2.06974 2.11357 2.08229 2.08725 2.10571 2.07139 2.10605 2.13229 2.11569 2.03520 2.17299 2.01153 2.09866 2.08260 2.08678 2.11367 2.09513 2.12090 2.06716 2.05229 2.17264 2.05796 1.86267 1.90204 1.90308 1.94661 1.94608 1.90225 2.08206 2.06439 2.13671 2.15504 1.99947 2.12855 2.06959 2.11546 2.09813 1.91806 1.93330 1.93290 1.89304 1.89305 1.89248 2.15184 2.01975 2.11158 -1.92707 0.10039 0.43298 2.46044 2.38914 -1.86659 0.80197 2.91934 -1.32563 -1.44126 0.67611 2.71433 2.86587 -1.29995 0.73827 -0.01720 3.12189 -3.13303 -1.02868 1.04586 1.78524 -1.37662 -0.08579 3.03554 -2.12885 1.99666 -0.04664 0.97722 -1.18045 3.05944 -0.04508 3.09667 3.13476 -0.00667 -0.00023 -3.12446 0.01117 -3.13385 -1.16022 1.00522 3.06193 3.12821 -0.98954 1.06718 0.86869 3.03412 -1.19235 3.07186 -0.05684 -0.04939 3.10509 -3.09585 0.03620 0.02643 -3.12471 0.04249 -3.11661 -3.11202 0.01206 0.00260 -3.13919 -3.12926 0.01213 -0.19621 2.91883 2.94522 -0.22292 3.12654 0.00273 -0.01244 -3.13624 3.13400 -0.00740 -0.00997 3.13181 3.13269 -0.00365 0.01585 -3.12048 -3.12815 -0.00517 -0.01319 3.10980 -3.13941 -1.04793 1.05254 1.06822 -3.12349 -1.02302 -1.06288 1.02860 3.12907 -0.00598 3.13672 3.13012 -0.01035 -0.00810 3.13710 3.13239 -0.00560 0.00008 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00052 -0.00053 -0.00058 -0.00045 -0.00047 -0.00052 -0.00018 -0.00026 -0.00013 -0.00021 0.00025 0.00035 0.00020 0.00030 -0.00005 -0.00005 0.00004 0.00003 -0.00010 -0.00007 -0.00020 -0.00017 -0.00015 -0.00017 0.00004 0.00002 0.00036 0.00037 0.00015 0.00016 -0.00027 -0.00030 -0.00008 -0.00011 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00006 -0.00002 0.00004 -0.00008 -0.00007 -0.00010 -0.00015 -0.00014 -0.00017 -0.00008 -0.00007 -0.00010 0.00008 0.00008 0.00004 0.00003 -0.00015 0.00017 -0.00014 0.00017 0.00006 0.00002 -0.00020 0.00010 0.00013 -0.00016 -0.00006 0.00014 0.00002 -0.00003 0.00004 0.00002 -0.00007 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00010 -0.00001 0.00010 -0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00008 0.00006 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00039 -0.00035 0.00018 0.00027 0.00030 0.00000 0.00000 0.00006 -0.00014 -0.00004 -0.00003 0.00009 0.00002 -0.00009 0.00025 -0.00015 0.00007 -0.00011 0.00005 -0.00006 0.00014 0.00007 0.00002 -0.00006 -0.00011 0.00004 -0.00009 0.00005 -0.00004 0.00012 -0.00008 -0.00001 0.00006 -0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00008 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00004 0.00005 0.00011 0.00006 -0.00003 -0.00010 -0.00007 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00007 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00024 0.00012 0.00014 0.00002 0.00063 0.00050 0.00084 0.00102 0.00111 0.00081 0.00099 0.00108 0.00041 0.00059 0.00068 -0.00092 -0.00060 0.00032 0.00037 0.00038 -0.00090 -0.00112 -0.00090 -0.00112 -0.00091 -0.00099 -0.00097 -0.00048 -0.00056 -0.00054 0.00010 -0.00012 -0.00036 -0.00058 0.00021 -0.00026 0.00010 -0.00038 -0.00045 -0.00030 -0.00045 -0.00074 -0.00059 -0.00074 -0.00076 -0.00061 -0.00077 -0.00018 -0.00007 0.00005 0.00016 0.00022 0.00025 0.00000 0.00004 -0.00005 0.00010 -0.00016 -0.00001 -0.00004 -0.00002 -0.00008 -0.00005 -0.00039 -0.00059 -0.00017 -0.00037 0.00034 0.00019 0.00001 -0.00014 -0.00027 -0.00029 0.00004 0.00001 -0.00006 0.00004 0.00013 0.00023 -0.00012 0.00039 -0.00032 0.00019 -0.00026 -0.00024 -0.00028 -0.00041 -0.00038 -0.00042 -0.00022 -0.00019 -0.00024 0.00015 0.00009 0.00005 -0.00001 -0.00028 0.00022 -0.00022 0.00028 3.13237 3.08833 4.04992 3.68637 2.62724 2.80424 2.41059 2.65813 1.97306 2.77001 2.60979 1.94690 2.58122 2.58197 2.89396 2.08032 2.07927 2.09301 2.09288 2.70074 2.70606 2.65228 2.07355 2.64005 2.06682 2.85018 2.69136 2.69028 2.06591 2.06669 2.67940 2.68534 2.88186 2.09441 2.09510 2.66243 2.06876 2.07399 2.67382 2.06809 2.08812 2.08446 2.08428 2.07123 2.07868 1.98332 1.85679 1.89891 1.87352 1.73677 2.07066 1.94599 1.69518 1.94072 2.11954 2.01547 2.14761 2.04975 1.91967 1.78873 1.81862 1.98573 1.97949 1.95361 1.95740 1.93630 1.86529 1.92230 1.90106 1.87863 2.15030 2.06292 2.06979 2.11353 2.08241 2.08718 2.10569 2.07145 2.10600 2.13224 2.11573 2.03522 2.17300 2.01151 2.09867 2.08262 2.08670 2.11374 2.09512 2.12090 2.06717 2.05232 2.17265 2.05792 1.86271 1.90214 1.90314 1.94658 1.94598 1.90218 2.08209 2.06446 2.13663 2.15506 1.99953 2.12847 2.06959 2.11543 2.09816 1.91808 1.93327 1.93287 1.89306 1.89306 1.89247 2.15182 2.01976 2.11160 -1.92682 0.10051 0.43313 2.46046 2.38976 -1.86609 0.80281 2.92036 -1.32452 -1.44045 0.67710 2.71541 2.86628 -1.29936 0.73895 -0.01812 3.12129 -3.13271 -1.02832 1.04624 1.78434 -1.37775 -0.08669 3.03441 -2.12976 1.99567 -0.04761 0.97675 -1.18101 3.05889 -0.04498 3.09655 3.13441 -0.00725 -0.00002 -3.12473 0.01127 -3.13423 -1.16066 1.00492 3.06148 3.12748 -0.99013 1.06644 0.86793 3.03351 -1.19311 3.07168 -0.05691 -0.04934 3.10525 -3.09563 0.03645 0.02643 -3.12467 0.04244 -3.11651 -3.11219 0.01205 0.00256 -3.13921 -3.12934 0.01208 -0.19660 2.91824 2.94505 -0.22329 3.12688 0.00292 -0.01243 -3.13638 3.13374 -0.00769 -0.00994 3.13183 3.13262 -0.00361 0.01598 -3.12025 -3.12827 -0.00478 -0.01351 3.10999 -3.13967 -1.04817 1.05226 1.06781 -3.12387 -1.02344 -1.06310 1.02841 3.12883 -0.00583 3.13682 3.13017 -0.01036 -0.00837 3.13732 3.13217 -0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.007166 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.660831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 20 21 22 22 23 23 23 24 2 3 6 9 15 19 14 11 29 10 14 30 21 24 10 25 26 27 28 12 13 16 31 17 32 18 16 17 33 34 20 21 23 35 36 22 37 38 24 39 40 41 42 43 1.6575 1.6343 2.1432 1.9507 1.3902 1.484 1.2757 1.4065 1.0441 1.4658 1.381 1.0302 1.366 1.3663 1.5314 1.1009 1.1003 1.1076 1.1075 1.4292 1.432 1.4035 1.0973 1.397 1.0937 1.5082 1.4242 1.4236 1.0932 1.0936 1.4179 1.421 1.525 1.1083 1.1087 1.4089 1.0947 1.0975 1.4149 1.0944 1.105 1.103 1.1029 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 15 1 1 11 10 10 14 21 1 1 1 10 10 25 7 7 7 9 9 27 6 6 12 11 11 16 11 11 17 5 5 7 4 4 16 12 12 15 13 13 15 14 14 20 4 4 4 23 23 35 18 18 22 8 8 18 20 20 24 19 19 19 40 40 41 8 8 22 1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 3 6 9 6 9 9 19 11 29 29 14 30 30 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 16 31 31 17 32 32 7 18 18 16 17 17 15 33 33 15 34 34 20 21 21 23 35 36 35 36 36 22 37 37 18 38 38 24 39 39 40 41 42 41 42 42 22 43 43 119.0961 113.6585 106.4062 108.789 107.3296 99.4926 118.6398 111.4969 97.1234 111.2029 121.4432 115.4796 123.0439 117.4409 109.9937 102.4724 104.2076 113.77 113.4227 111.931 112.1546 110.9341 106.8692 110.1383 108.9258 107.6438 123.2008 118.2017 118.5875 121.0987 119.3064 119.5909 120.6481 118.6821 120.6675 122.1714 121.2201 116.6085 124.5034 115.2519 120.2445 119.3241 119.5638 121.1044 120.0421 121.5185 118.4393 117.5876 124.483 117.9127 106.7229 108.9786 109.0382 111.5325 111.5024 108.9907 119.2935 118.2811 122.4247 123.4746 114.561 121.9567 118.5789 121.2068 120.2143 109.8966 110.7698 110.7471 108.4632 108.4635 108.431 123.2914 115.7234 120.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 19 19 15 15 15 1 1 29 29 14 14 14 30 30 30 10 10 30 30 24 24 21 21 1 1 1 25 25 25 26 26 26 6 6 13 13 6 6 12 12 11 11 31 31 11 11 32 32 5 5 7 7 4 4 17 17 4 4 16 16 14 14 21 21 14 14 20 20 4 4 4 35 35 35 36 36 36 18 18 37 37 20 20 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 15 15 19 19 19 11 11 11 11 10 10 10 10 10 10 14 14 14 14 21 21 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 11 29 11 29 11 29 10 25 26 10 25 26 10 25 26 16 17 23 35 36 12 13 12 13 9 27 28 9 27 28 5 18 5 18 18 38 22 43 7 27 28 7 27 28 7 27 28 16 31 16 31 17 32 17 32 15 33 15 33 15 34 15 34 20 21 20 21 12 33 12 33 13 34 13 34 22 37 22 37 8 38 8 38 40 41 42 40 41 42 40 41 42 24 39 24 39 8 43 8 -110.4129 5.752 24.8082 140.973 136.8875 -106.9476 45.9496 167.2659 -75.9527 -82.5782 38.7381 155.5195 164.202 -74.4817 42.2997 -0.9857 178.871 -179.5095 -58.9393 59.9232 102.2867 -78.8746 -4.9153 173.9234 -121.9742 114.4001 -2.6722 55.9908 -67.6348 175.2929 -2.5829 177.4262 179.6087 -0.3822 -0.013 -179.0185 0.64 -179.5566 -66.4756 57.5946 175.4358 179.2335 -56.6964 61.1448 49.7722 173.8424 -68.3164 176.0047 -3.2569 -2.8298 177.9086 -177.3791 2.0742 1.5143 -179.0324 2.4346 -178.5687 -178.3058 0.6908 0.1489 -179.8624 -179.2935 0.6952 -11.2422 167.2369 168.7488 -12.7721 179.1374 0.1567 -0.7126 -179.6933 179.5652 -0.4238 -0.5715 179.4395 179.4897 -0.209 0.9083 -178.7904 -179.2301 -0.2962 -0.7555 178.1784 -179.8749 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25389999999976 AuxInfo=1/0/N:23,19,22,20,12,13,16,17,24,10,9,21,18,11,15,14,8,7,6,5,2,3,4,1/E:(5,6)(7,8)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1/rA:43SO1O1OO1NNN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458713 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22759 0.97454 1.00737 1.15782 0.37172 1.79944 1.80099 1.79833 0.20782 0.20810 0.20849 0.74363 0.76211 0.72661 0.28554 0.40236 0.35180 1.13249 0.85911 0.94594 1.04425 1.02186 1.20373 1.19643 0.31786 0.45435 0.45313 1.13251 0.85906 0.95570 1.02436 1.15123 1.20664 1.06134 0.39276 0.42499 0.32806 1.13230 0.85935 0.94404 0.90040 1.00779 1.27870 1.16091 0.18136 0.44837 0.34063 1.13242 0.85927 0.96895 0.84149 1.16034 1.06363 1.19177 0.40156 0.21057 0.40250 1.15912 0.83111 0.79583 0.86744 0.96739 1.20926 0.94641 0.22008 0.52957 0.28241 1.15923 0.83110 0.82749 0.72654 1.02559 1.00372 1.06226 0.27166 0.18818 0.27166 1.15977 0.83033 0.89166 0.73662 0.91787 1.12964 0.87546 -0.05184 0.29875 0.20434 1.17415 0.81408 0.72532 0.72162 0.93561 0.83226 0.96596 0.16130 0.07475 0.19842 1.17430 0.81429 0.72609 0.64987 0.77911 0.96015 0.89446 0.03664 0.22486 0.14203 1.17435 0.81411 0.75860 0.31467 0.79847 0.84505 0.94021 -0.11189 0.11377 -0.13576 1.17432 0.81401 0.74705 0.56293 0.90590 0.80616 0.92773 0.04490 0.22078 0.14846 1.17435 0.81408 0.75118 0.53182 0.92892 0.79430 0.91117 0.14834 0.21328 0.12795 1.17447 0.81395 0.79178 0.25914 0.83830 0.86609 0.81668 0.13290 0.06554 0.10529 1.17441 0.81403 0.77820 0.27325 0.78369 0.82638 0.94821 -0.03887 0.16006 -0.06823 1.17427 0.81411 0.74570 0.52055 0.92415 0.82393 0.91040 0.06905 0.24196 0.14444 1.17433 0.81409 0.75124 0.53800 0.91491 0.81057 0.91345 0.05956 0.22496 0.16074 1.17431 0.81391 0.75786 0.42705 0.89393 0.90773 0.82844 -0.08408 -0.13616 0.14001 1.17441 0.81419 0.75039 0.60590 0.81730 0.96081 0.81344 0.04794 0.16858 0.09590 1.17440 0.81403 0.76030 0.52082 0.89287 0.93263 0.78878 0.04748 0.19137 0.16754 1.17440 0.81398 0.76089 0.58186 0.91299 0.89230 0.78544 0.21719 0.17130 0.19601 1.17437 0.81413 0.75811 0.49496 0.91743 0.90554 0.80529 0.15841 -0.00444 0.15666 1.17420 0.81431 0.72638 0.68379 0.88171 0.92787 0.92116 0.14345 0.21735 0.20509 1.17444 0.81418 0.77073 0.49548 0.86923 0.90372 0.80857 0.13422 0.16646 0.20032 0.49624 0.21353 0.49251 0.19928 0.50760 0.23177 0.49799 0.23068 0.47673 0.15814 0.48238 0.16291 0.50601 0.19138 0.51703 0.23914 0.51906 0.22689 0.51340 0.22706 0.51704 0.27361 0.51659 0.27103 0.51255 0.21561 0.50598 0.17303 0.51630 0.24581 0.51164 0.27855 0.50972 0.25512 0.50978 0.25574 0.51562 0.23893 -2.8824 -2.2422 0.9897 3.7835 -117.2257 -164.7247 -143.4270 -3.8814 -6.9944 -4.7333 24.5667 -22.9322 -1.6345 -3.8814 -6.9944 -4.7333 -19.9129 -3.2879 -65.1865 -23.4025 -45.7730 7.8058 5.0410 -18.8177 -20.5710 13.8837 -13766.5686 -1178.2768 -1371.3116 -315.8602 -543.8281 -70.4387 15.4106 306.6446 -7.5776 -3128.7775 -2954.7283 -429.5107 63.2667 111.1220 -15.3124 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 0 330.25389999999976 AuxInfo=1/0/N:22,20,24,10,9,21,18,14,8,7,5,2,3,1;23,19,12,13,16,17,11,15,6,4/E:(12,13);(3,4)(5,6)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.2,11.1,12.1,13.1,14.3;3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:43S3O1O1OO1N2NN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657545 0.000000 1.634260 2.837740 0.000000 6.750712 7.776459 6.147338 0.000000 5.394321 5.115924 6.345057 12.034276 0.000000 2.143230 3.192494 3.085531 5.629670 6.752161 0.000000 3.284163 2.822182 4.305932 10.033178 2.326072 4.918390 0.000000 6.402199 4.975263 7.667508 12.506067 4.875771 7.474576 4.307004 0.000000 1.950689 2.894675 2.893987 8.115394 3.978877 3.126917 2.487366 6.388484 0.000000 2.862386 3.174185 3.562723 9.369114 2.830560 4.515558 1.465841 5.765520 1.531416 0.000000 2.963308 4.056041 3.251922 4.226664 8.029258 1.406550 6.099210 8.619608 4.239486 5.597692 0.000000 3.907647 4.580780 4.165153 3.744051 9.050217 2.494513 6.999527 8.941521 5.445650 6.703386 1.429219 0.000000 3.581519 4.981091 3.319146 3.669042 8.525828 2.435707 6.717320 9.721503 4.560268 5.926825 1.431988 2.460057 0.000000 4.611710 4.043977 5.676895 11.343035 1.275662 6.055582 1.381024 3.853227 3.578856 2.483535 7.318592 8.210569 7.965965 0.000000 5.443212 6.477184 5.010230 1.390204 10.714828 4.244656 8.718591 11.182600 6.818096 8.100702 2.839747 2.440516 2.443337 10.010046 0.000000 5.072803 5.810271 4.974925 2.490841 10.343736 3.768691 8.269396 10.256161 6.625895 7.880210 2.466683 1.403473 2.840534 9.521844 1.424244 0.000000 4.806390 6.113415 4.263631 2.376557 9.872703 3.721201 8.014510 10.931228 5.902765 7.211852 2.458035 2.828717 1.397044 9.296065 1.423639 2.469373 0.000000 5.428261 4.445151 6.611205 12.074397 2.428304 6.760969 2.459246 2.454839 4.769732 3.835515 8.025333 8.720725 8.863862 1.508248 10.726608 10.063505 10.173657 0.000000 7.699846 8.506732 7.185621 1.484021 13.054945 6.554710 10.966329 13.044325 9.220512 10.443399 5.166219 4.313452 4.913658 12.270165 2.472382 2.911194 3.747721 12.867712 0.000000 6.819302 5.861060 7.972317 13.478806 2.840224 8.108780 3.727615 2.840468 6.006083 4.980822 9.401618 10.107443 10.224141 2.503191 12.126329 11.460657 11.550112 1.417894 14.277238 0.000000 5.225212 3.924428 6.486463 11.592067 3.728135 6.436161 2.944168 1.365963 5.064704 4.400810 7.625757 8.108270 8.630733 2.592447 10.253738 9.441049 9.880338 1.420980 12.246307 2.432276 0.000000 7.782333 6.628508 8.986361 14.302110 4.245262 8.980444 4.892005 2.447679 7.183434 6.242291 10.250871 10.811693 11.189999 3.801784 12.949987 12.166584 12.491529 2.439297 14.995172 1.408874 2.772632 0.000000 9.026811 9.902925 8.359285 2.414597 14.373053 7.942593 12.305943 14.517438 10.488856 11.698509 6.539205 5.798287 6.082966 13.628774 3.726822 4.404387 4.777336 14.282257 1.524984 15.695034 13.696764 16.445330 0.000000 7.557026 6.211129 8.805994 13.810431 5.049769 8.657903 5.078528 1.366305 7.300672 6.525577 9.858090 10.244508 10.919007 4.287324 12.475288 11.575889 12.165336 2.779504 14.381808 2.427797 2.335117 1.414937 15.853898 0.000000 2.438168 3.751722 2.851331 7.750241 4.689851 3.296866 3.461764 7.482831 1.100867 2.217248 4.183179 5.523104 4.152093 4.494693 6.525255 6.562072 5.440385 5.783070 8.969753 6.963026 6.151410 8.191535 10.144188 8.371694 0.000000 2.463621 3.173786 3.732455 8.369991 3.951948 2.982845 2.729535 6.133788 1.100299 2.212582 4.287008 5.448958 4.787288 3.565186 7.027191 6.716684 6.180019 4.614772 9.428285 5.804376 4.870927 6.922415 10.749437 7.019135 1.824108 0.000000 3.008898 3.370519 3.198872 9.256198 3.523163 4.920954 2.129677 6.295963 2.177118 1.107561 5.800522 6.874301 5.988255 3.183075 8.062805 7.938952 7.162471 4.457554 10.339649 5.577957 4.964049 6.813916 11.528414 7.073820 2.549263 3.116297 0.000000 3.850697 4.240003 4.489160 10.155120 2.317685 5.274662 2.077846 6.214041 2.161480 1.107501 6.394089 7.582836 6.614147 2.510975 8.899153 8.754959 7.912675 4.009383 11.294143 4.921261 4.866816 6.279542 12.518638 6.785164 2.557929 2.599018 1.787967 0.000000 2.497705 2.979821 3.713804 6.129234 6.757226 1.044086 4.893729 6.842605 3.559226 4.801480 2.032429 2.578058 3.322530 5.941214 4.745845 3.970768 4.484689 6.425960 6.867329 7.762447 5.927592 8.503577 8.326307 8.058035 3.989941 3.227151 5.303428 5.600097 0.000000 2.878132 1.973620 3.977845 9.554773 3.263711 4.562135 1.030246 3.918357 2.753903 2.123540 5.673028 6.409670 6.435467 2.126096 8.242275 7.678269 7.682363 2.662861 10.387032 4.055031 2.616359 5.009084 11.757530 4.907796 3.787428 2.994919 2.552424 2.987943 4.408777 0.000000 4.050626 4.332532 4.601050 4.648246 8.941426 2.746008 6.868750 8.288463 5.640604 6.804398 2.186768 1.097282 3.454260 8.007916 3.435927 2.166723 3.925817 8.335397 4.973468 9.700142 7.581020 10.283602 6.494866 9.608022 5.919475 5.532260 7.053954 7.721667 2.388615 6.182900 0.000000 3.474064 5.052994 3.163401 4.545056 7.971684 2.636831 6.347084 9.714471 4.010263 5.376824 2.179491 3.446366 1.093714 7.553197 3.440720 3.934100 2.169479 8.593494 5.880649 9.908865 8.536463 10.971078 6.945850 10.838254 3.393630 4.303299 5.440914 5.935771 3.659031 6.227774 4.351395 0.000000 5.911879 6.436625 5.857221 2.784395 11.152608 4.652527 9.030005 10.651027 7.552270 8.758148 3.452072 2.163083 3.933741 10.262723 2.198258 1.093229 3.466123 10.685410 2.605389 12.075228 9.946526 12.685785 4.122094 11.992232 7.566770 7.608451 8.815879 9.671415 4.672566 8.361408 2.484734 5.027260 0.000000 5.533114 6.941240 4.787264 2.554706 10.408739 4.611702 8.648579 11.808298 6.440923 7.708574 3.459373 3.921836 2.178360 9.926173 2.169271 3.448241 1.093645 10.902797 4.037023 12.260723 10.705599 13.266739 4.752606 13.014536 5.821171 6.793807 7.582387 8.327439 5.457556 8.399630 5.018863 2.526668 4.356221 0.000000 7.445457 8.085850 6.902830 2.121430 12.834451 6.517914 10.661479 12.550546 9.110375 10.233659 5.170463 4.186643 5.096967 11.977563 2.751658 2.851748 4.071115 12.497907 1.108310 13.910854 11.805869 14.574395 2.189658 13.903098 8.954291 9.370533 10.076631 11.150596 6.748703 10.009284 4.713739 6.103099 2.366064 4.493008 0.000000 7.891468 8.639511 7.597756 2.122460 13.169680 6.509822 11.115936 12.981490 9.378109 10.666247 5.178415 4.201099 5.111607 12.371263 2.759613 2.853296 4.087813 12.904521 1.108665 14.297487 12.237493 14.966037 2.189551 14.314514 9.185452 9.457941 10.673240 11.504726 6.710831 10.526279 4.734550 6.117684 2.356776 4.514651 1.804770 0.000000 7.242676 6.480446 8.316523 13.956839 2.476563 8.560248 4.018059 3.934691 6.172068 5.050345 9.872027 10.693485 10.580580 2.661283 12.609029 12.040443 11.926190 2.163271 14.838646 1.094735 3.419924 2.199398 16.226724 3.440561 7.025963 6.002360 5.636405 4.756528 8.318734 4.572682 10.371837 10.159309 12.721139 12.566807 14.519545 14.886791 0.000000 4.326718 2.920161 5.612342 10.542784 4.121821 5.510860 2.690219 2.077661 4.484011 4.048085 6.637726 7.058532 7.685770 2.872786 9.213751 8.376308 8.898088 2.207846 11.167988 3.445976 1.097513 3.868524 12.620579 3.301291 5.577390 4.333924 4.569061 4.724578 4.975381 2.032510 6.523046 7.671634 8.866242 9.752963 10.714851 11.164856 4.351820 0.000000 8.839651 7.715204 10.027065 15.383962 4.921519 10.026921 5.867381 3.425408 8.149466 7.161483 11.314022 11.889901 12.237600 4.687899 14.028612 13.249883 13.550556 3.441986 16.084565 2.186400 3.866282 1.094381 17.535476 2.181334 9.127186 7.873997 7.722900 7.092848 9.555236 6.056543 11.358137 11.988313 13.769457 14.312582 15.667919 16.047614 2.562937 4.961322 0.000000 9.814737 10.570239 9.200839 3.387157 15.189186 8.720540 13.075196 15.046766 11.355870 12.548753 7.332582 6.440794 7.016490 14.391480 4.599063 5.039526 5.762840 14.964977 2.166454 16.377106 14.299399 17.061589 1.104986 16.397617 11.074166 11.589641 12.385903 13.404812 9.008256 12.471483 7.005895 7.929536 4.538087 5.820200 2.537031 2.534797 16.957891 13.211455 18.153500 0.000000 9.413678 10.407564 8.783697 2.666475 14.674118 8.180697 12.695069 15.050771 10.735122 12.013975 6.791988 6.178030 6.211432 13.997163 3.994505 4.823615 4.874824 14.712020 2.176075 16.114687 14.189041 16.908843 1.103047 16.369492 10.314884 10.947702 11.891791 12.768743 8.620190 12.211325 6.940376 6.996441 4.663716 4.708342 3.106252 2.534527 16.602860 13.129224 17.991544 1.791568 0.000000 9.048280 9.957997 8.197738 2.668292 14.378864 8.188915 12.304483 14.684455 10.506590 11.637418 6.787839 6.169167 6.202351 13.655346 3.991180 4.823390 4.864174 14.361188 2.175714 15.777050 13.822670 16.567247 1.102948 16.014715 10.114349 10.875257 11.366616 12.456098 8.650710 11.774040 6.926524 6.987129 4.667891 4.691929 2.532400 3.106044 16.278954 12.752916 17.657701 1.791492 1.789552 0.000000 8.479021 7.063209 9.731991 14.554383 6.129556 9.503202 6.141036 2.089991 8.330352 7.596004 10.668284 10.951884 11.787986 5.382975 13.233169 12.263577 13.005040 3.874914 15.045701 3.431903 3.308619 2.190927 16.528599 1.096051 9.411389 8.023190 8.125636 7.878449 8.835461 5.902944 10.243046 11.766487 12.605868 13.888111 14.532011 14.943514 4.369433 4.162568 2.529942 17.020091 17.072248 16.716716 0.000000 0.6416527 0.0622015 0.0584391 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= 261 262 262 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 12580 LenP2D= 38070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 254 254 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1481.94210525012 -1481.86867236496 0.073432885164 -1482.36061193149 -0.491939566530 -1482.43241586300 -0.071803931507 -1482.59789077834 -0.165474915346 -1482.61197033999 -0.014079561644 -1482.61379707564 -0.001826735650 -1482.61430063535 -0.000503559708 -1482.61434634334 -0.000045707998 -1482.61440527087 -0.000058927530 -1482.61440371186 0.000001559012 -1482.61440621605 -0.000002504185 -1482.61440633727 -0.000000121226 -1482.61440643148 -0.000000094208 -1482.61440644326 -0.000000011781 -1482.61440644357 -0.000000000308 -1482.61440644366 -0.000000000095 -1482.61440644367 -0.000000000003 -1482.61440644 18 1.478408497382e+03 -7.774339610207e+03 2.664401314977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13401326e+00 -8.82156499e-01 3.89361643e-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 16 8 8 8 8 7 7 7 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 -0.046352846 -0.085999739 -0.084230032 0.144941033 0.071565807 -0.052409539 -0.088234153 0.078366199 0.150029782 -0.010640487 -0.003559928 -0.002643433 -0.014316970 -0.069414000 -0.014116446 -0.030438923 0.003000436 -0.038420044 -0.000175783 0.000021973 -0.001188919 0.001160934 0.011051160 -0.006073684 0.002430958 -0.083758228 0.005943956 0.013196922 -0.001889648 0.013465308 0.011254479 -0.000886621 0.000445906 0.002630137 0.005767462 0.012114216 0.008253115 0.001012547 -0.001766680 0.006482173 0.061058066 0.025688961 0.001816750 -0.004616058 -0.011452691 -0.003898392 -0.000715977 0.002734682 -0.001931490 0.002063050 0.000337776 -0.005646986 0.000756222 0.004483272 -0.000131686 -0.003783358 -0.009059662 0.002257771 -0.010279047 0.000982295 -0.007066282 0.006494940 0.003139500 0.007372859 -0.001400885 -0.003273939 -0.008564052 -0.001543273 0.001398439 0.001353705 0.005834661 -0.003254024 0.000401507 0.011827449 -0.000365030 0.002413647 0.013798829 0.001601140 0.000645000 -0.001137743 -0.005414359 -0.001457248 0.010342855 -0.004156375 0.009298228 -0.001159681 0.008699136 0.002189658 -0.006547496 -0.000953550 0.000005131 -0.001103758 -0.004149152 0.003675183 -0.001307379 -0.002504734 -0.003429602 0.000752488 0.003935868 -0.002168736 -0.001174339 -0.001834931 -0.001943123 0.000108296 0.005218776 -0.002334512 0.002271054 0.004167905 -0.000995082 -0.001186458 0.000557653 0.005316856 -0.004054447 -0.001453158 0.004436218 -0.001335786 -0.001401316 -0.004586335 0.000523307 0.004488324 0.000629926 0.003767378 -0.001187115 0.002310161 -0.003042210 0.001377581 -0.000159665 -0.000488121 0.000498335 0.150029782 0.028372583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1482.70721341633 -1482.70749773569 -0.000284319359 -1482.70740561209 0.000092123605 -1482.70749941586 -0.000093803772 -1482.70750458702 -0.000005171158 -1482.70738237238 0.000122214642 -1482.70738167999 0.000000692382 -1482.70738233621 -0.000000656218 -1482.70738273735 -0.000000401139 -1482.70738302225 -0.000000284900 -1482.70738303988 -0.000000017632 -1482.70738304016 -0.000000000282 -1482.70738304023 -0.000000000070 -1482.70738304028 -0.000000000041 -1482.70738304031 -0.000000000035 -1482.70738304 15 1.476480119355e+03 -7.528562028479e+03 2.543445780907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -88.270845 -18.818300 -18.772455 -18.770774 -18.733774 -14.045592 -14.025944 -14.003514 -10.006069 -9.994649 -9.977657 -9.963319 -9.963043 -9.957716 -9.944148 -9.942064 -9.939055 -9.934690 -9.932017 -9.931528 -9.927073 -9.925261 -9.921413 -9.909335 -7.863617 -5.884161 -5.881767 -5.879528 -0.994580 -0.961035 -0.946776 -0.877017 -0.868671 -0.854774 -0.848636 -0.786348 -0.745306 -0.732171 -0.723884 -0.706279 -0.702698 -0.665446 -0.640867 -0.601461 -0.593563 -0.578072 -0.575823 -0.562535 -0.546547 -0.541155 -0.508413 -0.496017 -0.478565 -0.465477 -0.455034 -0.451840 -0.450946 -0.439720 -0.437071 -0.423049 -0.420101 -0.406416 -0.403995 -0.398446 -0.390436 -0.384787 -0.383065 -0.375951 -0.372536 -0.371245 -0.362464 -0.359386 -0.356723 -0.342615 -0.341242 -0.339018 -0.337613 -0.329314 -0.310822 -0.302604 -0.271856 -0.261170 -0.258522 -0.254217 -0.248436 -0.245188 -0.243734 -0.241591 -0.220853 -0.214821 -0.202650 -0.199542 -0.140723 -0.081606 -0.062507 -0.061942 -0.051953 -0.033401 -0.023493 0.003600 0.004372 0.031257 0.053009 0.067314 0.073876 0.082932 0.084010 0.091472 0.094923 0.097391 0.104266 0.110840 0.123193 0.129007 0.131164 0.136229 0.139582 0.142040 0.145291 0.148765 0.153159 0.158449 0.166769 0.168265 0.171595 0.173964 0.183354 0.184935 0.193228 0.198205 0.203097 0.224191 0.227780 0.234962 0.240194 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74116 1.22718 0.97968 1.00437 1.16432 0.61335 1.79654 1.79592 1.79626 0.20984 0.20965 0.20999 0.68521 0.68158 0.67962 0.44477 0.39697 0.44727 1.13283 0.85898 0.97281 1.01837 1.04811 1.02001 1.19406 0.41657 0.42084 0.50585 1.13288 0.85890 0.98165 1.02090 1.09728 1.11129 1.04064 0.43308 0.44913 0.40192 1.13235 0.85932 0.94754 0.90677 1.02781 1.13217 1.26467 0.22318 0.31307 0.44130 1.13252 0.85921 0.97073 0.86409 1.23198 1.09630 1.04871 0.42863 0.28658 0.37832 1.15998 0.83015 0.88441 0.91504 0.91233 1.06623 0.87482 0.17759 0.28116 0.38063 1.15914 0.83114 0.82216 0.72550 0.97971 0.99679 1.14016 0.13072 0.19714 0.41412 1.15981 0.83029 0.89453 0.74620 0.97241 1.11260 0.82318 -0.03405 0.21078 0.28574 1.17443 0.81403 0.73412 0.75017 0.86779 0.85152 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1.17440 0.81415 0.75724 0.51008 0.94321 0.91108 0.76012 0.15792 -0.08648 0.23959 1.17421 0.81434 0.72519 0.69260 0.86179 0.92533 0.93502 0.12353 0.20165 0.22586 1.17446 0.81419 0.77173 0.49707 0.87210 0.95582 0.74449 0.11619 0.16877 0.21830 0.50364 0.21587 0.50407 0.21030 0.50844 0.23134 0.49849 0.22229 0.49714 0.22801 0.47460 0.15278 0.51293 0.25275 0.51196 0.23688 0.51516 0.23191 0.51021 0.23028 0.51401 0.26639 0.51428 0.27053 0.50804 0.20652 0.51585 0.22553 0.51317 0.25291 0.50682 0.28016 0.50800 0.25735 0.50790 0.25512 0.51592 0.23891 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 S O O O O N N N 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 0.916333 -0.588430 -0.527683 -0.248168 -0.297073 -0.482340 -0.396585 -0.001498 -0.579309 -0.347311 0.301031 -0.334990 -0.262749 0.174689 0.348423 -0.311138 -0.346007 0.240423 -0.252563 -0.256865 -0.447762 -0.181312 -0.679519 -0.333111 0.280485 0.285635 0.260216 0.279216 0.274847 0.372621 0.234317 0.251164 0.252930 0.259510 0.219597 0.215183 0.285436 0.258621 0.233919 0.213023 0.234651 0.236974 0.245167 0.00000 -2.54438056e+00 6.25228006e-01 -9.01470281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4672 1.5892 -2.2913 7.0427 -104.2176 -148.5417 -158.5279 -9.5853 -2.2587 -0.2529 32.8782 -11.4460 -21.4322 -9.5853 -2.2587 -0.2529 -188.7774 89.1854 -69.9679 -73.5994 212.6762 23.5226 5.5686 43.2388 -29.3184 -30.7949 -16284.5335 -1911.0396 -544.2761 -236.2370 -230.0294 -49.2894 -27.0140 176.0666 -18.0481 -3830.3050 -3690.7327 -429.4035 -0.9907 85.6070 -69.8339 0 -1482.707383 6.413E-9 2.393E-5 24.4441234,-8.5098272,-15.9342962,-7.1264151,-1.6792852,-0.1880139 C01 [X(C16H19N3O4S1)] -2.5443806 0.625228 -0.9014703 @ -0.000106837 -0.000096085 0.000008885 0.000057115 0.000056499 0.000003389 0.000025274 0.000020409 -0.000015003 -0.000044231 0.000031544 -0.000028004 -0.000027123 0.000046378 0.000014008 0.000014097 0.000015373 -0.000011053 0.000011079 -0.000005904 -0.000022739 -0.000031873 -0.000025294 0.000009466 0.000003053 0.000010077 0.000015617 -0.000000788 0.000021091 0.000003593 0.000003894 0.000022325 0.000024415 0.000048576 0.000000772 -0.000015074 -0.000016418 -0.000006758 -0.000015556 0.000029996 -0.000076020 -0.000004556 0.000038038 0.000024008 0.000026612 -0.000050945 -0.000027771 0.000004696 0.000002985 -0.000014936 -0.000008532 0.000010066 -0.000003165 0.000011208 0.000044692 -0.000049192 0.000009588 -0.000026948 -0.000016099 0.000010148 0.000006049 0.000062073 -0.000039739 0.000003614 0.000029735 -0.000005268 -0.000024855 0.000008501 0.000005153 0.000034441 -0.000015410 0.000024091 0.000010670 -0.000001466 -0.000016561 0.000007060 0.000013664 0.000008791 -0.000005857 -0.000011155 0.000003777 -0.000002367 -0.000003874 0.000004018 -0.000005025 -0.000017902 -0.000010170 -0.000008626 -0.000005660 0.000005990 -0.000009066 -0.000003098 0.000005123 0.000001814 0.000001916 0.000010601 0.000008018 0.000006227 -0.000000516 -0.000001086 0.000000819 0.000002237 -0.000004769 0.000010440 -0.000003450 -0.000006785 0.000006038 -0.000003086 0.000005450 0.000000663 -0.000003129 0.000003442 -0.000004112 0.000009196 0.000001901 -0.000003165 -0.000000500 0.000000804 -0.000000267 -0.000000482 0.000002823 0.000000188 -0.000004906 0.000003315 -0.000003297 -0.000001625 -0.000004667 0.000001891 -0.000010652 330.25389999999976 AuxInfo=1/0/N:22,20,24,10,9,21,18,14,8,7,5,2,3,1;23,19,12,13,16,17,11,15,6,4/E:(12,13);(3,4)(5,6)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.2,11.1,12.1,13.1,14.3;3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:43S3O1O1OO1N2NN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210927 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25389999999976 0 1 AuxInfo=1/0/N:22,20,24,10,9,21,18,14,8,7,5,2,3,1;23,19,12,13,16,17,11,15,6,4/E:(12,13);(3,4)(5,6)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.2,11.1,12.1,13.1,14.3;3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:43S3O1O1OO1N2NN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4204.inp" -scrdir="/scratch/" chk=000210927-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 000210927 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000037 0.068771 0.026234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.992533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.9287571200 286 664 286 92 92 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 43 43 43 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 0 330.25389999999976 AuxInfo=1/0/N:22,20,24,10,9,21,18,14,8,7,5,2,3,1;23,19,12,13,16,17,11,15,6,4/E:(12,13);(3,4)(5,6)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.2,11.1,12.1,13.1,14.3;3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:43S3O1O1OO1N2NN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657545 0.000000 1.634260 2.837741 0.000000 6.750712 7.776458 6.147338 0.000000 5.394321 5.115924 6.345056 12.034275 0.000000 2.143229 3.192494 3.085531 5.629670 6.752161 0.000000 3.284163 2.822182 4.305933 10.033178 2.326072 4.918390 0.000000 6.402199 4.975263 7.667509 12.506067 4.875772 7.474576 4.307004 0.000000 1.950689 2.894674 2.893987 8.115394 3.978877 3.126917 2.487367 6.388484 0.000000 2.862387 3.174185 3.562723 9.369113 2.830560 4.515558 1.465841 5.765520 1.531416 0.000000 2.963307 4.056040 3.251922 4.226664 8.029257 1.406549 6.099210 8.619607 4.239485 5.597692 0.000000 3.907646 4.580780 4.165153 3.744051 9.050216 2.494513 6.999527 8.941520 5.445649 6.703385 1.429220 0.000000 3.581519 4.981091 3.319147 3.669042 8.525827 2.435707 6.717320 9.721503 4.560268 5.926825 1.431988 2.460058 0.000000 4.611711 4.043978 5.676895 11.343035 1.275661 6.055582 1.381024 3.853228 3.578856 2.483536 7.318592 8.210568 7.965965 0.000000 5.443212 6.477184 5.010231 1.390204 10.714828 4.244656 8.718591 11.182601 6.818096 8.100702 2.839748 2.440517 2.443338 10.010046 0.000000 5.072803 5.810271 4.974925 2.490841 10.343735 3.768691 8.269397 10.256161 6.625894 7.880210 2.466684 1.403474 2.840535 9.521844 1.424245 0.000000 4.806390 6.113416 4.263631 2.376556 9.872703 3.721202 8.014510 10.931229 5.902765 7.211852 2.458035 2.828718 1.397044 9.296065 1.423639 2.469372 0.000000 5.428262 4.445151 6.611205 12.074398 2.428304 6.760969 2.459246 2.454840 4.769732 3.835516 8.025333 8.720725 8.863862 1.508248 10.726609 10.063505 10.173658 0.000000 7.699845 8.506732 7.185621 1.484020 13.054944 6.554710 10.966329 13.044324 9.220511 10.443398 5.166219 4.313453 4.913658 12.270165 2.472381 2.911193 3.747720 12.867713 0.000000 6.819303 5.861061 7.972318 13.478806 2.840225 8.108780 3.727615 2.840469 6.006083 4.980822 9.401618 10.107443 10.224141 2.503191 12.126330 11.460657 11.550113 1.417894 14.277238 0.000000 5.225212 3.924428 6.486463 11.592067 3.728135 6.436161 2.944167 1.365964 5.064704 4.400810 7.625757 8.108270 8.630733 2.592447 10.253739 9.441049 9.880339 1.420980 12.246307 2.432276 0.000000 7.782333 6.628507 8.986361 14.302110 4.245263 8.980444 4.892005 2.447679 7.183434 6.242291 10.250870 10.811693 11.189999 3.801784 12.949987 12.166583 12.491529 2.439296 14.995171 1.408874 2.772631 0.000000 9.026810 9.902926 8.359285 2.414597 14.373052 7.942593 12.305943 14.517438 10.488855 11.698508 6.539206 5.798288 6.082967 13.628774 3.726821 4.404388 4.777336 14.282257 1.524984 15.695034 13.696765 16.445329 0.000000 7.557025 6.211128 8.805994 13.810430 5.049769 8.657902 5.078528 1.366304 7.300672 6.525577 9.858089 10.244507 10.919007 4.287323 12.475287 11.575889 12.165335 2.779503 14.381807 2.427797 2.335116 1.414937 15.853897 0.000000 2.438169 3.751722 2.851331 7.750241 4.689851 3.296867 3.461764 7.482832 1.100867 2.217248 4.183178 5.523104 4.152093 4.494693 6.525255 6.562072 5.440386 5.783071 8.969753 6.963026 6.151410 8.191534 10.144188 8.371693 0.000000 2.463621 3.173786 3.732455 8.369991 3.951948 2.982845 2.729535 6.133789 1.100298 2.212582 4.287008 5.448957 4.787288 3.565187 7.027191 6.716684 6.180019 4.614773 9.428285 5.804376 4.870928 6.922416 10.749437 7.019134 1.824108 0.000000 3.008899 3.370519 3.198872 9.256198 3.523162 4.920955 2.129677 6.295963 2.177118 1.107561 5.800521 6.874301 5.988255 3.183075 8.062806 7.938952 7.162472 4.457555 10.339648 5.577957 4.964050 6.813916 11.528414 7.073820 2.549263 3.116297 0.000000 3.850698 4.240003 4.489160 10.155120 2.317685 5.274662 2.077846 6.214042 2.161481 1.107501 6.394088 7.582836 6.614147 2.510975 8.899153 8.754959 7.912675 4.009384 11.294142 4.921261 4.866816 6.279542 12.518638 6.785163 2.557928 2.599018 1.787967 0.000000 2.497704 2.979821 3.713804 6.129234 6.757225 1.044085 4.893729 6.842605 3.559226 4.801480 2.032430 2.578059 3.322530 5.941214 4.745846 3.970768 4.484689 6.425960 6.867329 7.762447 5.927593 8.503576 8.326308 8.058034 3.989941 3.227150 5.303428 5.600097 0.000000 2.878133 1.973620 3.977845 9.554773 3.263710 4.562135 1.030246 3.918357 2.753903 2.123540 5.673028 6.409670 6.435468 2.126096 8.242276 7.678270 7.682364 2.662861 10.387032 4.055031 2.616359 5.009083 11.757530 4.907795 3.787429 2.994919 2.552424 2.987943 4.408777 0.000000 4.050625 4.332532 4.601050 4.648246 8.941425 2.746007 6.868750 8.288464 5.640604 6.804397 2.186768 1.097282 3.454259 8.007917 3.435927 2.166722 3.925817 8.335397 4.973468 9.700143 7.581021 10.283602 6.494865 9.608022 5.919475 5.532260 7.053955 7.721667 2.388615 6.182900 0.000000 3.474063 5.052993 3.163401 4.545057 7.971683 2.636831 6.347084 9.714471 4.010262 5.376823 2.179490 3.446366 1.093714 7.553197 3.440720 3.934100 2.169479 8.593494 5.880648 9.908865 8.536463 10.971077 6.945850 10.838253 3.393630 4.303298 5.440914 5.935771 3.659030 6.227774 4.351394 0.000000 5.911879 6.436625 5.857221 2.784395 11.152608 4.652528 9.030006 10.651027 7.552270 8.758149 3.452073 2.163084 3.933742 10.262723 2.198258 1.093230 3.466123 10.685411 2.605389 12.075229 9.946527 12.685785 4.122093 11.992232 7.566770 7.608451 8.815880 9.671416 4.672568 8.361409 2.484735 5.027260 0.000000 5.533114 6.941240 4.787264 2.554706 10.408738 4.611702 8.648578 11.808298 6.440922 7.708573 3.459373 3.921836 2.178360 9.926173 2.169271 3.448241 1.093644 10.902797 4.037023 12.260722 10.705599 13.266739 4.752606 13.014535 5.821171 6.793806 7.582386 8.327439 5.457556 8.399630 5.018862 2.526668 4.356221 0.000000 7.445456 8.085849 6.902830 2.121430 12.834451 6.517914 10.661479 12.550546 9.110374 10.233658 5.170463 4.186643 5.096967 11.977563 2.751658 2.851747 4.071115 12.497908 1.108310 13.910855 11.805870 14.574395 2.189658 13.903097 8.954291 9.370533 10.076632 11.150596 6.748703 10.009285 4.713738 6.103099 2.366063 4.493007 0.000000 7.891468 8.639511 7.597756 2.122459 13.169680 6.509822 11.115936 12.981489 9.378108 10.666247 5.178415 4.201099 5.111607 12.371263 2.759612 2.853296 4.087812 12.904521 1.108665 14.297487 12.237493 14.966036 2.189550 14.314513 9.185452 9.457940 10.673240 11.504726 6.710831 10.526279 4.734550 6.117684 2.356775 4.514651 1.804769 0.000000 7.242677 6.480445 8.316523 13.956839 2.476564 8.560247 4.018059 3.934691 6.172069 5.050345 9.872027 10.693484 10.580580 2.661283 12.609030 12.040443 11.926190 2.163271 14.838646 1.094735 3.419923 2.199398 16.226723 3.440560 7.025962 6.002360 5.636406 4.756528 8.318733 4.572682 10.371837 10.159308 12.721139 12.566807 14.519544 14.886791 0.000000 4.326718 2.920161 5.612343 10.542784 4.121821 5.510860 2.690219 2.077661 4.484011 4.048086 6.637726 7.058532 7.685771 2.872787 9.213751 8.376308 8.898089 2.207846 11.167988 3.445976 1.097513 3.868524 12.620579 3.301290 5.577390 4.333925 4.569061 4.724578 4.975381 2.032510 6.523047 7.671633 8.866243 9.752963 10.714851 11.164856 4.351820 0.000000 8.839652 7.715204 10.027065 15.383961 4.921519 10.026921 5.867380 3.425408 8.149466 7.161483 11.314021 11.889900 12.237600 4.687898 14.028612 13.249883 13.550556 3.441985 16.084565 2.186400 3.866282 1.094382 17.535476 2.181334 9.127186 7.873998 7.722900 7.092848 9.555236 6.056542 11.358137 11.988312 13.769457 14.312581 15.667919 16.047614 2.562937 4.961322 0.000000 9.814736 10.570239 9.200839 3.387157 15.189185 8.720539 13.075195 15.046765 11.355870 12.548752 7.332582 6.440794 7.016490 14.391480 4.599063 5.039526 5.762840 14.964977 2.166454 16.377106 14.299398 17.061588 1.104987 16.397616 11.074166 11.589640 12.385902 13.404811 9.008256 12.471483 7.005894 7.929536 4.538087 5.820200 2.537030 2.534796 16.957890 13.211454 18.153499 0.000000 9.413678 10.407564 8.783697 2.666475 14.674118 8.180698 12.695069 15.050771 10.735122 12.013974 6.791989 6.178030 6.211433 13.997163 3.994504 4.823615 4.874824 14.712021 2.176075 16.114688 14.189042 16.908843 1.103047 16.369491 10.314884 10.947702 11.891791 12.768743 8.620191 12.211326 6.940376 6.996441 4.663715 4.708342 3.106252 2.534527 16.602860 13.129224 17.991543 1.791569 0.000000 9.048279 9.957997 8.197737 2.668291 14.378863 8.188915 12.304482 14.684454 10.506589 11.637417 6.787839 6.169167 6.202351 13.655345 3.991179 4.823390 4.864173 14.361188 2.175714 15.777050 13.822670 16.567246 1.102948 16.014714 10.114348 10.875256 11.366615 12.456097 8.650710 11.774040 6.926523 6.987129 4.667890 4.691929 2.532400 3.106043 16.278953 12.752916 17.657700 1.791492 1.789552 0.000000 8.479021 7.063209 9.731991 14.554382 6.129556 9.503202 6.141036 2.089991 8.330352 7.596004 10.668284 10.951883 11.787986 5.382975 13.233170 12.263577 13.005040 3.874914 15.045700 3.431904 3.308619 2.190927 16.528599 1.096052 9.411389 8.023190 8.125636 7.878449 8.835461 5.902944 10.243046 11.766486 12.605868 13.888111 14.532011 14.943514 4.369433 4.162568 2.529942 17.020090 17.072248 16.716716 0.000000 C16H19N3O4S 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 0 330.25389999999976 AuxInfo=1/0/N:22,20,24,10,9,21,18,14,8,7,5,2,3,1;23,19,12,13,16,17,11,15,6,4/E:(12,13);(3,4)(5,6)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.2,11.1,12.1,13.1,14.3;3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:43S3O1O1OO1N2NN2CCC3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s7s9;s6;s11;s11;s5s7;s4;s12s15;s13s15;s14;s4;s18;s8s18;s20;s19;s8s22;s9;s9;s10;s10;s6;s7;s12;s13;s16;s17;s19;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6416527 0.0622015 0.0584391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 12580 LenP2D= 38070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1481.97411288138 -1482.07493596798 -0.100823086600 -1481.43143762031 0.643498347676 -1481.06258125641 0.368856363894 -1481.06251288836 0.000068368055 -1481.56001091784 -0.497498029487 -1478.58091168405 2.979099233798 -1479.41367382655 -0.832762142500 -1481.46420250482 -2.050528678279 -1481.80846431353 -0.344261808705 -1482.47958679923 -0.671122485699 -1482.38272821723 0.096858581999 -1482.56859958199 -0.185871364764 -1482.69457243922 -0.125972857229 -1482.69400163444 0.000570804781 -1482.70490770751 -0.010906073063 -1482.70675948982 -0.001851782319 -1482.70729472927 -0.000535239449 -1482.70731436604 -0.000019636766 -1482.70739335900 -0.000078992955 -1482.70739647314 -0.000003114149 -1482.70739762955 -0.000001156403 -1482.70739772542 -0.000000095869 -1482.70739774001 -0.000000014593 -1482.70739774161 -0.000000001598 -1482.70739774183 -0.000000000228 -1482.70739774185 -0.000000000015 -1482.70739774181 0.000000000040 -1482.70739774 28 1.476480007919e+03 -7.528561777595e+03 2.543445614814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035123. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.73D+03 4.66D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.23D+03 5.38D+00. 129 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 6.56D+00 3.85D-01. 129 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.16D-03 4.79D-03. 104 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.94D-07 4.62D-05. 14 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.94D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.38D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 637 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.884 -20.463 234.718 -0.981 -1.416 136.292 1067.941 -49.754 528.582 53.647 -15.863 317.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4030.200S 2017-11-20T11:56:38.000+01:00 -88.27084 -18.81830 -18.77245 -18.77078 -18.73378 -14.04560 -14.02594 -14.00352 -10.00607 -9.99465 -9.97766 -9.96332 -9.96304 -9.95771 -9.94415 -9.94207 -9.93906 -9.93469 -9.93202 -9.93153 -9.92708 -9.92526 -9.92141 -9.90934 -7.86362 -5.88416 -5.88177 -5.87953 -0.99458 -0.96104 -0.94678 -0.87702 -0.86867 -0.85478 -0.84864 -0.78635 -0.74531 -0.73217 -0.72389 -0.70628 -0.70270 -0.66545 -0.64087 -0.60146 -0.59356 -0.57807 -0.57582 -0.56254 -0.54655 -0.54116 -0.50842 -0.49602 -0.47857 -0.46548 -0.45504 -0.45184 -0.45095 -0.43972 -0.43707 -0.42305 -0.42010 -0.40642 -0.40400 -0.39845 -0.39044 -0.38479 -0.38307 -0.37595 -0.37254 -0.37125 -0.36247 -0.35939 -0.35673 -0.34262 -0.34124 -0.33902 -0.33761 -0.32932 -0.31082 -0.30261 -0.27186 -0.26117 -0.25852 -0.25422 -0.24844 -0.24519 -0.24373 -0.24159 -0.22085 -0.21482 -0.20265 -0.19954 -0.14072 -0.08161 -0.06251 -0.06194 -0.05195 -0.03341 -0.02349 0.00360 0.00437 0.03125 0.05301 0.06731 0.07387 0.08293 0.08401 0.09147 0.09492 0.09739 0.10426 0.11083 0.12319 0.12900 0.13116 0.13623 0.13958 0.14204 0.14529 0.14876 0.15316 0.15845 0.16676 0.16826 0.17159 0.17396 0.18335 0.18493 0.19323 0.19820 0.20310 0.22419 0.22775 0.23496 0.24019 0.24123 0.25018 0.25387 0.25571 0.25959 0.26403 0.27030 0.27735 0.27757 0.28388 0.28679 0.29206 0.29736 0.30766 0.31031 0.31430 0.32396 0.33058 0.34012 0.34550 0.34657 0.35328 0.35488 0.36081 0.36693 0.37694 0.37774 0.38020 0.38343 0.38780 0.39258 0.39650 0.39918 0.40280 0.41037 0.41417 0.42486 0.42743 0.43602 0.44725 0.45270 0.46659 0.46938 0.47547 0.47825 0.48611 0.49608 0.51290 0.52168 0.53971 0.56073 0.58329 0.59104 0.59135 0.59926 0.60408 0.62304 0.63097 0.63183 0.63628 0.64051 0.65257 0.65570 0.66801 0.67870 0.69929 0.71630 0.72046 0.73418 0.75661 0.75924 0.77619 0.77948 0.79270 0.80943 0.81623 0.82882 0.84091 0.84866 0.85255 0.86570 0.87416 0.89685 0.90491 0.91225 0.91752 0.93171 0.93967 0.95226 0.95846 0.98063 0.99003 0.99996 1.00852 1.02532 1.03707 1.05311 1.05566 1.06234 1.06301 1.07652 1.09746 1.11455 1.12580 1.13760 1.16141 1.16816 1.17194 1.23393 1.24689 1.25176 1.26772 1.29215 1.30552 1.35199 1.38000 1.42030 1.44178 1.47445 1.47832 1.57608 1.69923 1.77671 5.08320 5.10006 5.19833 7.27617 22.25152 22.29517 22.47058 22.47777 22.48859 22.50866 22.54709 22.55879 22.59565 22.59620 22.59819 22.61005 22.64660 22.67712 22.72080 22.74565 31.48967 31.49742 31.51990 41.40075 41.43707 41.53857 41.56203 191.49799 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 S O O O O N N N 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 0.916342 -0.588433 -0.527675 -0.248160 -0.297041 -0.482341 -0.396526 -0.001472 -0.579438 -0.347180 0.301104 -0.334947 -0.262820 0.174536 0.348467 -0.311251 -0.345975 0.240450 -0.252557 -0.256851 -0.447772 -0.181311 -0.679565 -0.333131 0.280487 0.285663 0.260185 0.279209 0.274852 0.372610 0.234288 0.251184 0.252949 0.259498 0.219604 0.215177 0.285436 0.258621 0.233932 0.213037 0.234662 0.236988 0.245165 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 24 S O O O O N N N C C C C C C C C C C C C C C C C 0.916342 -0.588433 -0.527675 -0.248160 -0.297041 -0.207489 -0.023916 -0.001472 -0.013287 0.192214 0.301104 -0.100659 -0.011636 0.174536 0.348467 -0.058302 -0.086477 0.240450 0.182224 0.028585 -0.189151 0.052621 0.005122 -0.087967 0.00000 -2.52285878e+00 5.83042079e-01 -9.86293139e-01 5.16884121e+02 -2.04628207e+01 2.34718266e+02 -9.81413035e-01 -1.41600934e+00 1.36291802e+02 -7.3976 -3.6975 0.0010 0.0020 0.0024 1.9072 7.5858 9.7237 24.4491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6186 9.1851 24.1716 30.6706 40.2037 45.4704 56.3791 66.1322 77.5368 104.5241 112.5284 124.0172 134.0620 152.5734 158.6323 176.0713 215.5334 232.5183 243.9405 251.5010 294.6841 311.1992 316.6424 335.9725 356.8536 369.5208 394.2330 405.6100 413.8391 432.5452 439.4016 473.4824 495.4595 514.6202 522.3765 562.2652 608.8654 626.7290 682.5417 698.6184 719.6556 728.1796 738.1516 742.0677 774.8626 795.6603 798.4802 826.1800 828.3126 835.8814 843.2940 853.1667 876.5695 897.8509 914.2879 923.8385 941.3530 960.9823 968.1128 968.6626 992.0901 998.5862 1008.1584 1013.2207 1028.1061 1029.7315 1074.4690 1104.3099 1109.2799 1118.3977 1133.5100 1136.9175 1166.4401 1177.0419 1190.5619 1198.2253 1207.9541 1233.3387 1263.2174 1264.3600 1269.0335 1296.5035 1308.1627 1311.1674 1341.7748 1358.2935 1365.3261 1390.6715 1394.7157 1404.1838 1406.9005 1447.7191 1453.6762 1457.8392 1462.3338 1474.3009 1483.2098 1492.5126 1517.4088 1542.5108 1556.9090 1584.0306 1593.3511 1610.5319 2967.3832 2985.1231 3000.4766 3029.9221 3040.4329 3062.2813 3097.9284 3110.7923 3113.3897 3127.0995 3133.4078 3153.9201 3156.5207 3161.3325 3172.0695 3172.4283 3182.1432 3305.0666 3394.3175 6.8557 5.9321 4.7147 4.6892 7.5605 4.9536 6.0961 4.8670 5.5062 3.9951 3.9790 2.7446 4.9513 4.6238 4.1293 7.9055 4.3257 3.6952 3.5163 1.6326 4.5047 3.4635 5.3732 5.3384 4.3549 3.5264 3.7834 5.0113 3.1712 3.6546 4.1915 5.9112 4.6546 4.0792 3.1381 4.1762 7.8184 6.6899 5.1518 4.4258 1.7678 4.0541 1.4535 3.5837 6.8017 1.2916 2.9518 4.0299 1.1730 1.7967 1.7916 3.1634 2.1740 3.6838 1.7926 1.4174 1.3741 1.4752 1.8984 1.4833 2.6398 3.3740 1.3867 2.8273 2.5491 2.5903 3.0719 1.5878 1.4591 1.9574 1.4333 1.4764 1.3688 1.9789 1.1821 1.3107 1.3088 2.8111 2.5392 1.2216 1.3499 2.1363 1.3377 9.0959 1.3543 1.3831 1.3828 2.4904 1.1814 1.3340 1.9589 3.9420 1.3072 1.4705 1.0394 1.2454 1.2731 1.4959 1.8976 5.6182 6.5220 5.5424 6.9707 6.0784 1.0555 1.0592 1.0365 1.1078 1.1007 1.0580 1.0989 1.1017 1.0916 1.0901 1.0890 1.0916 1.1106 1.0882 1.0939 1.0998 1.0981 1.0743 1.0808 0.0001 0.0003 0.0016 0.0026 0.0072 0.0060 0.0114 0.0125 0.0195 0.0257 0.0297 0.0249 0.0524 0.0634 0.0612 0.1444 0.1184 0.1177 0.1233 0.0608 0.2305 0.1976 0.3174 0.3550 0.3267 0.2837 0.3464 0.4858 0.3200 0.4029 0.4768 0.7808 0.6732 0.6365 0.5045 0.7779 1.7077 1.5482 1.4141 1.2727 0.5394 1.2666 0.4666 1.1627 2.4061 0.4818 1.1088 1.6207 0.4742 0.7396 0.7507 1.3566 0.9842 1.7497 0.8829 0.7128 0.7174 0.8027 1.0483 0.8200 1.5308 1.9823 0.8304 1.7102 1.5875 1.6183 2.0895 1.1408 1.0578 1.4425 1.0850 1.1243 1.0973 1.6153 0.9872 1.1088 1.1252 2.5194 2.3872 1.1506 1.2808 2.1157 1.3488 9.2133 1.4365 1.5034 1.5187 2.8377 1.3541 1.5497 2.2844 4.8678 1.6276 1.8414 1.3095 1.5949 1.6501 1.9633 2.5743 7.8759 9.3144 8.1935 10.4268 9.2893 5.4761 5.5610 5.4978 5.9923 5.9949 5.8458 6.2135 6.2813 6.2341 6.2804 6.2993 6.3975 6.5197 6.4078 6.4849 6.5215 6.5514 6.9144 7.3368 1.2125 0.0569 1.9045 0.8234 1.5524 2.2607 6.2789 6.6198 1.5926 3.2263 22.6109 4.0588 19.9149 5.1540 3.7747 91.6995 9.8483 8.3073 15.8558 8.6922 61.9188 4.9265 17.4200 5.5289 7.5251 1.2879 11.2954 38.6403 0.4021 3.7599 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