Gaussian 09 GINC-KIMIK2034 CBGUSER 000128503 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.2309999999999 0 1 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26586.inp" -scrdir="/scratch/" chk=000128503.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128503 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 15 19 6 12 14 18 5 11 13 6 7 20 8 21 9 22 23 10 24 25 10 14 15 12 26 27 28 29 30 31 32 16 17 17 33 34 35 36 37 38 39 40 1.7968 1.8038 1.4304 1.4242 1.3647 1.4251 1.4817 1.472 1.4646 1.543 1.5429 1.1006 1.5306 1.0998 1.5101 1.0965 1.0974 1.5037 1.0967 1.0979 1.4047 1.4036 1.4032 1.5218 1.0962 1.098 1.0948 1.0967 1.0964 1.0943 1.0958 1.3944 1.3942 1.3914 1.0867 1.0875 1.0934 1.0939 1.0946 1.0932 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 14 5 5 11 4 4 4 6 6 7 2 2 2 5 5 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 4 4 4 12 12 26 2 2 2 11 11 28 4 4 4 30 30 31 3 3 9 1 1 10 14 14 17 15 15 16 3 3 3 35 35 36 1 1 1 38 38 39 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 18 11 13 13 6 7 20 7 20 20 5 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 14 14 9 15 15 12 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 9 16 16 10 17 17 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 99.1512 110.9345 116.9389 110.225 112.6141 109.4722 109.7545 112.1058 108.7394 108.6405 108.3743 109.1541 110.8515 107.1726 108.7088 110.418 110.4311 109.1763 114.0807 108.8263 109.2674 108.6224 107.8591 108.0212 113.4074 106.7487 109.4047 111.2525 108.9845 106.818 121.6589 118.9646 119.3268 121.3084 119.1818 119.4609 110.2611 110.2461 110.1454 108.6132 109.4905 108.0369 109.8716 107.7097 109.7899 109.9126 111.8647 107.5796 110.5617 111.3075 112.1475 105.6926 108.1497 108.7239 120.9434 118.3652 120.6909 123.4367 115.9042 120.6509 119.9288 120.4459 119.6253 119.9204 121.4823 118.5971 108.2336 111.48 110.1007 108.5789 108.5613 109.8128 110.8804 110.6212 109.2515 109.1855 108.4153 108.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 12 12 12 6 6 6 18 18 14 14 14 11 11 11 13 13 13 5 5 5 13 13 13 5 5 5 11 11 11 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 2 2 2 5 5 5 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 14 14 7 7 10 10 8 8 9 9 4 4 4 26 26 26 27 27 27 3 3 9 9 1 1 10 10 14 14 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 15 15 19 19 19 6 6 6 12 12 12 14 14 18 18 18 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 10 17 38 39 40 5 8 21 11 28 29 9 16 35 36 37 6 7 20 6 7 20 12 26 27 12 26 27 30 31 32 30 31 32 2 8 21 2 8 21 2 8 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 14 10 14 10 14 9 15 9 15 9 15 8 15 8 15 3 16 3 16 1 17 1 17 2 28 29 2 28 29 2 28 29 17 33 17 33 16 34 16 34 15 34 15 34 -88.9579 90.0005 60.4234 -60.8653 179.8535 59.5276 -179.9123 -62.0313 -60.9923 179.2995 62.4366 -90.0092 89.7326 172.7499 53.4011 -68.7315 54.4252 175.2509 -63.9678 176.9938 -62.1805 58.6008 -56.6697 -176.5896 64.2777 178.9339 59.014 -60.1187 -176.8913 65.9548 -56.1023 -53.9007 -171.0546 66.8883 -55.7772 -174.3917 64.7647 -178.674 62.7115 -58.1321 62.8414 -55.773 -176.6166 -168.0793 70.4601 -47.2778 -46.6117 -168.0723 74.1898 71.3796 -50.081 -167.8189 -169.8062 67.3222 -47.9142 -48.9712 -171.8428 72.9209 72.618 -50.2536 -165.49 17.9021 -164.6804 139.4754 -43.1071 -103.6806 73.7369 19.1419 -163.4148 139.4929 -43.0638 -102.9841 74.4592 -3.3585 179.2053 179.2332 1.7969 0.9563 -178.7795 178.435 -1.3009 0.1299 -178.7809 177.6211 -1.2897 59.5179 177.8739 -62.687 -179.5808 -61.2248 58.2143 -61.8201 56.5359 175.975 -179.4801 0.5734 0.2624 -179.6841 -178.7405 1.0647 0.249 -179.9457 0.27 -179.5408 -179.783 0.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11560 LenP2D= 36942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00272 0.00653 0.00723 0.00823 0.00902 0.00932 0.01125 0.01374 0.01477 0.01620 0.01857 0.02081 0.02114 0.02213 0.02237 0.02337 0.02381 0.02698 0.02888 0.03044 0.03996 0.04075 0.04299 0.04829 0.05093 0.05123 0.05556 0.05668 0.05792 0.05930 0.06390 0.06918 0.07053 0.07514 0.08933 0.09143 0.09419 0.09599 0.09733 0.09988 0.10154 0.10283 0.10415 0.10694 0.11433 0.11700 0.13166 0.14376 0.14643 0.15577 0.15770 0.15951 0.15994 0.16014 0.16027 0.16059 0.16130 0.16184 0.16699 0.17216 0.18018 0.19078 0.20173 0.21386 0.21973 0.22766 0.23577 0.24514 0.24542 0.25106 0.25673 0.26475 0.27390 0.27963 0.28557 0.29582 0.30504 0.31117 0.31978 0.32940 0.33627 0.33690 0.33851 0.33921 0.33944 0.34021 0.34082 0.34095 0.34118 0.34120 0.34170 0.34249 0.34289 0.34360 0.34367 0.34422 0.34459 0.34503 0.34666 0.34966 0.35110 0.36361 0.37145 0.38332 0.40190 0.40518 0.41841 0.42752 0.44558 0.46987 0.47480 0.50036 0.51472 RFO step: Lambda=-2.02601594D-08. 1 2 0.00063425 0.00000030 0.00000024 0.00000003 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 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 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 3.49493 3.57831 2.78575 2.77903 2.66105 2.76707 2.81978 2.80764 2.79440 2.91814 2.91554 2.12246 2.89054 2.10502 2.87856 2.08644 2.09652 2.87358 2.08758 2.09624 2.68404 2.69471 2.69799 2.89881 2.09203 2.11710 2.08421 2.09965 2.08776 2.08281 2.11576 2.66775 2.66275 2.66753 2.06628 2.06810 2.07874 2.09242 2.09264 2.07942 2.07941 2.08189 1.76527 1.91813 2.05294 1.93486 1.98199 1.93959 1.91740 1.94188 1.93017 1.89208 1.87210 1.90850 1.95266 1.85072 1.90354 1.93386 1.88235 1.94130 1.98596 1.93592 1.88888 1.89184 1.91192 1.84399 1.97023 1.92316 1.87151 1.91756 1.92529 1.85194 2.14289 2.06130 2.07879 2.09163 2.10925 2.08231 1.92384 1.89540 1.95022 1.91050 1.90080 1.88236 1.92937 1.84474 1.91610 1.94338 1.91432 1.91490 1.90289 1.93089 1.97446 1.87836 1.88519 1.88917 2.00422 2.15838 2.12058 2.13046 2.04783 2.10316 2.07457 2.12118 2.08743 2.10686 2.07978 2.09652 1.83520 1.94221 1.94409 1.91423 1.91493 1.91181 1.93134 1.91426 1.84991 1.93106 1.91459 1.92109 -1.32231 1.88241 1.17595 -0.95930 -3.03262 1.00367 3.11390 -1.07724 -1.02417 -3.12912 1.09003 3.13950 -0.00467 -3.13887 1.07306 -1.06581 0.96407 3.05941 -1.09913 -3.12095 -1.02561 1.09903 -1.00098 -3.09384 1.11517 3.06059 0.96772 -1.10645 -3.12202 1.09878 -1.02417 -0.92637 -2.98875 1.17148 -0.97149 -3.03277 1.12189 -3.09683 1.12508 -1.00345 1.12730 -0.93398 -3.06251 -2.89065 1.25405 -0.76121 -0.78039 -2.91888 1.34905 1.25533 -0.88315 -2.89840 -3.01746 1.11464 -0.89350 -0.89513 -3.04622 1.22883 1.19851 -0.95257 -2.96071 0.24513 -2.91883 2.40766 -0.75630 -1.87153 1.24770 0.32867 -2.80971 2.48285 -0.65552 -1.76465 1.38016 -0.00306 3.13536 -3.12207 0.01635 0.00713 -3.13194 3.12720 -0.01187 0.05179 3.12830 -3.08660 -0.01009 1.03041 3.07544 -1.08485 3.11412 -1.12403 0.99886 -1.11494 0.93009 3.05298 -3.13816 0.00236 0.00068 3.14120 3.07831 -0.05766 -0.00120 -3.13716 0.00590 -3.14137 -3.13464 0.00127 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 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-0.00006 -0.00007 -0.00024 -0.00022 -0.00023 -0.00025 -0.00023 -0.00024 0.00012 0.00007 0.00018 -0.00001 -0.00006 0.00005 0.00006 0.00001 0.00012 0.00021 0.00014 0.00022 0.00036 0.00029 0.00037 0.00028 0.00022 0.00029 -0.00036 -0.00033 -0.00037 -0.00032 -0.00029 -0.00034 -0.00032 -0.00028 -0.00033 -0.00039 -0.00062 -0.00038 -0.00061 -0.00043 -0.00066 0.00034 0.00049 0.00028 0.00043 0.00034 0.00049 0.00002 -0.00013 0.00025 0.00011 0.00009 0.00017 -0.00014 -0.00005 -0.00009 -0.00024 0.00006 -0.00009 0.00005 0.00013 0.00009 0.00017 0.00026 0.00021 0.00012 0.00020 0.00016 0.00007 0.00014 -0.00001 0.00005 -0.00012 -0.00016 0.00002 -0.00002 0.00003 0.00007 -0.00003 0.00001 -0.00004 0.00007 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 0.00005 -0.00004 0.00008 0.00002 -0.00002 0.00005 -0.00008 -0.00005 0.00003 0.00005 -0.00001 -0.00009 0.00013 -0.00011 0.00011 -0.00007 0.00003 0.00003 -0.00007 -0.00004 -0.00007 -0.00004 0.00003 0.00002 -0.00001 0.00006 0.00002 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00002 0.00006 -0.00004 0.00003 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00013 0.00016 -0.00003 0.00008 -0.00006 -0.00003 0.00001 0.00010 -0.00010 0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00005 0.00000 -0.00010 0.00009 -0.00001 -0.00011 0.00010 0.00003 0.00003 -0.00004 0.00102 0.00116 0.00102 0.00106 0.00111 -0.00006 -0.00012 -0.00023 -0.00004 -0.00006 -0.00003 -0.00049 -0.00077 0.00037 0.00034 0.00022 -0.00011 0.00001 -0.00005 -0.00017 -0.00004 -0.00011 0.00002 -0.00006 -0.00007 0.00002 -0.00006 -0.00006 -0.00023 -0.00019 -0.00021 -0.00029 -0.00025 -0.00027 0.00009 0.00007 0.00018 -0.00001 -0.00003 0.00008 0.00007 0.00004 0.00015 0.00032 0.00026 0.00033 0.00046 0.00040 0.00047 0.00037 0.00031 0.00037 -0.00050 -0.00045 -0.00052 -0.00048 -0.00043 -0.00051 -0.00045 -0.00041 -0.00048 -0.00049 -0.00073 -0.00049 -0.00073 -0.00055 -0.00079 0.00050 0.00060 0.00042 0.00052 0.00051 0.00061 -0.00002 -0.00011 0.00023 0.00013 -0.00006 0.00021 -0.00029 -0.00002 -0.00009 -0.00024 0.00000 -0.00014 0.00010 0.00016 0.00011 0.00021 0.00026 0.00021 0.00018 0.00023 0.00018 0.00021 0.00022 -0.00008 -0.00007 -0.00010 -0.00009 0.00004 0.00004 0.00008 0.00007 0.00006 0.00006 3.49489 3.57837 2.78576 2.77905 2.66105 2.76708 2.81978 2.80766 2.79439 2.91812 2.91556 2.12250 2.89059 2.10501 2.87852 2.08645 2.09650 2.87358 2.08758 2.09624 2.68404 2.69473 2.69795 2.89878 2.09202 2.11712 2.08421 2.09965 2.08776 2.08280 2.11575 2.66776 2.66274 2.66754 2.06624 2.06811 2.07873 2.09242 2.09266 2.07942 2.07941 2.08189 1.76524 1.91810 2.05293 1.93482 1.98204 1.93954 1.91748 1.94190 1.93014 1.89213 1.87202 1.90845 1.95269 1.85077 1.90353 1.93377 1.88247 1.94119 1.98606 1.93584 1.88891 1.89187 1.91185 1.84396 1.97016 1.92311 1.87154 1.91759 1.92528 1.85200 2.14291 2.06127 2.07879 2.09157 2.10928 2.08234 1.92386 1.89546 1.95018 1.91053 1.90074 1.88236 1.92936 1.84479 1.91609 1.94337 1.91434 1.91485 1.90288 1.93090 1.97444 1.87833 1.88522 1.88919 2.00409 2.15854 2.12055 2.13054 2.04777 2.10312 2.07457 2.12128 2.08733 2.10689 2.07979 2.09649 1.83520 1.94226 1.94404 1.91423 1.91483 1.91191 1.93133 1.91416 1.85002 1.93109 1.91462 1.92105 -1.32129 1.88357 1.17697 -0.95824 -3.03150 1.00361 3.11378 -1.07747 -1.02422 -3.12918 1.09000 3.13901 -0.00544 -3.13851 1.07340 -1.06559 0.96396 3.05942 -1.09918 -3.12112 -1.02566 1.09893 -1.00096 -3.09391 1.11510 3.06061 0.96766 -1.10651 -3.12226 1.09858 -1.02438 -0.92666 -2.98901 1.17121 -0.97140 -3.03269 1.12207 -3.09684 1.12505 -1.00338 1.12736 -0.93393 -3.06236 -2.89033 1.25431 -0.76088 -0.77993 -2.91847 1.34952 1.25570 -0.88284 -2.89803 -3.01796 1.11419 -0.89402 -0.89561 -3.04665 1.22832 1.19806 -0.95298 -2.96119 0.24464 -2.91956 2.40717 -0.75703 -1.87208 1.24691 0.32917 -2.80911 2.48327 -0.65500 -1.76414 1.38077 -0.00308 3.13525 -3.12185 0.01648 0.00707 -3.13173 3.12691 -0.01189 0.05170 3.12806 -3.08659 -0.01024 1.03051 3.07559 -1.08474 3.11433 -1.12378 0.99907 -1.11476 0.93032 3.05317 -3.13795 0.00258 0.00059 3.14113 3.07821 -0.05775 -0.00116 -3.13712 0.00598 -3.14130 -3.13458 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.004182 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.642789e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 18 19 19 19 15 19 6 12 14 18 5 11 13 6 7 20 8 21 9 22 23 10 24 25 10 14 15 12 26 27 28 29 30 31 32 16 17 17 33 34 35 36 37 38 39 40 1.8494 1.8936 1.4742 1.4706 1.4082 1.4643 1.4922 1.4857 1.4787 1.5442 1.5428 1.1232 1.5296 1.1139 1.5233 1.1041 1.1094 1.5206 1.1047 1.1093 1.4203 1.426 1.4277 1.534 1.1071 1.1203 1.1029 1.1111 1.1048 1.1022 1.1196 1.4117 1.4091 1.4116 1.0934 1.0944 1.1 1.1073 1.1074 1.1004 1.1004 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 14 5 5 11 4 4 4 6 6 7 2 2 2 5 5 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 4 4 4 12 12 26 2 2 2 11 11 28 4 4 4 30 30 31 3 3 9 1 1 10 14 14 17 15 15 16 3 3 3 35 35 36 1 1 1 38 38 39 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 18 11 13 13 6 7 20 7 20 20 5 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 14 14 9 15 15 12 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 9 16 16 10 17 17 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 101.1427 109.9009 117.6247 110.8594 113.5599 111.1302 109.8588 111.2616 110.5903 108.4083 107.2632 109.3491 111.8792 106.0385 109.0649 110.8019 107.8505 111.2283 113.7869 110.9198 108.2249 108.3946 109.5448 105.6529 112.8859 110.1888 107.2295 109.8683 110.3108 106.1082 122.7783 118.1038 119.1057 119.8413 120.851 119.3074 110.228 108.5985 111.7394 109.4635 108.9077 107.8515 110.5446 105.6956 109.7844 111.3472 109.6824 109.7154 109.0275 110.6319 113.128 107.6221 108.0132 108.2415 114.8332 123.6663 121.5003 122.0665 117.3318 120.5019 118.864 121.5348 119.6012 120.7145 119.1628 120.122 105.1492 111.2802 111.3879 109.6775 109.7175 109.5389 110.6578 109.6793 105.9923 110.6414 109.6979 110.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 12 12 12 6 6 6 18 18 14 14 14 11 11 11 13 13 13 5 5 5 13 13 13 5 5 5 11 11 11 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 2 2 2 5 5 5 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 14 14 7 7 10 10 8 8 9 9 4 4 4 26 26 26 27 27 27 3 3 9 9 1 1 10 10 14 14 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 15 15 19 19 19 6 6 6 12 12 12 14 14 18 18 18 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 10 17 38 39 40 5 8 21 11 28 29 9 16 35 36 37 6 7 20 6 7 20 12 26 27 12 26 27 30 31 32 30 31 32 2 8 21 2 8 21 2 8 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 14 10 14 10 14 9 15 9 15 9 15 8 15 8 15 3 16 3 16 1 17 1 17 2 28 29 2 28 29 2 28 29 17 33 17 33 16 34 16 34 15 34 15 -75.7626 107.8543 67.3768 -54.9638 -173.7561 57.5063 178.4132 -61.7214 -58.6809 -179.2856 62.4541 179.8803 -0.2678 -179.8442 61.4819 -61.0662 55.2373 175.2913 -62.9754 -178.8173 -58.7633 62.9699 -57.3519 -177.2641 63.8943 175.3587 55.4464 -63.3951 -178.8788 62.9553 -58.6806 -53.0771 -171.243 67.1211 -55.6623 -173.7647 64.2793 -177.4353 64.4622 -57.4937 64.5894 -53.513 -175.4689 -165.6222 71.8518 -43.6139 -44.7133 -167.2392 77.2951 71.9253 -50.6007 -166.0664 -172.8877 63.8642 -51.1938 -51.2872 -174.5353 70.4067 68.6698 -54.5783 -169.6362 14.0449 -167.2365 137.9487 -43.3327 -107.2308 71.4879 18.8312 -160.9844 142.2569 -37.5586 -101.1069 79.0776 -0.1753 179.6431 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2309999999999 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74100 1.22742 0.97702 1.00792 1.06968 0.85009 1.81189 1.79240 1.79341 0.20884 0.21198 0.21175 0.87255 0.62219 0.63603 0.90451 0.37406 0.44807 1.13228 0.85942 0.93848 0.90897 0.96723 1.14801 1.33736 0.13064 0.35887 0.45335 1.13214 0.85962 0.92894 0.88511 1.37518 1.00857 1.10982 0.47399 0.17002 0.33048 1.15939 0.83083 0.82940 0.77708 0.89975 0.93735 1.18092 0.06087 0.06537 0.34796 1.17433 0.81400 0.72820 0.55440 0.80786 0.88252 0.91553 0.00256 0.03338 0.14594 1.17437 0.81395 0.73913 0.54785 0.82046 0.81913 0.93488 0.01476 0.05344 0.15552 1.17418 0.81407 0.71975 0.66796 0.86236 0.90724 0.93740 0.12208 0.17000 0.23823 1.17417 0.81407 0.72212 0.65548 0.86526 0.90720 0.94116 0.12916 0.16805 0.25961 1.17430 0.81371 0.74939 0.41711 0.90883 0.92092 0.79107 -0.03131 -0.06869 0.22088 1.17434 0.81367 0.75331 0.40420 0.92073 0.91432 0.77162 -0.12430 -0.19426 0.16648 1.17428 0.81413 0.73555 0.59741 0.88011 0.85559 0.92584 0.14739 0.08847 0.15997 1.17432 0.81410 0.74641 0.59044 0.77309 0.91541 0.93767 0.07980 0.14509 0.14876 1.17423 0.81426 0.73497 0.69035 0.94633 0.87238 0.88682 0.21874 0.14910 0.17430 1.17434 0.81380 0.76784 0.31586 0.96763 0.78544 0.82413 -0.03034 -0.00891 0.19597 1.17431 0.81381 0.73277 0.67208 0.94011 0.85669 0.82338 0.19103 0.05549 0.26073 1.17432 0.81399 0.75084 0.53339 0.93112 0.93438 0.78206 0.13212 0.10820 0.24909 1.17437 0.81398 0.75538 0.50455 0.94754 0.92125 0.75968 0.17719 -0.08242 0.22264 1.17430 0.81430 0.74837 0.66819 0.97385 0.89547 0.79112 0.19079 0.16386 0.10691 1.17419 0.81434 0.72312 0.80828 0.95860 0.94768 0.83182 0.25831 0.24071 0.12766 0.51964 0.24615 0.52066 0.24474 0.51450 0.22968 0.51401 0.24696 0.51125 0.21808 0.51290 0.24062 0.51825 0.26864 0.51814 0.28655 0.51988 0.26343 0.51896 0.28692 0.51628 0.25888 0.51893 0.23468 0.51792 0.28603 0.51668 0.23078 0.51795 0.21990 0.51736 0.24671 0.51989 0.26640 0.51881 0.25995 0.51179 0.22540 0.51099 0.22095 0.50975 0.23076 1.2716 -2.2660 0.5603 2.6581 -111.0319 -120.0649 -120.8861 0.1144 -0.0183 9.5618 6.2957 -2.7372 -3.5584 0.1144 -0.0183 9.5618 73.4935 -94.3378 -0.6483 -0.3196 -27.8684 15.2281 19.5432 -15.6868 1.2788 -31.2897 -4481.1567 -2828.8849 -430.0862 291.7158 -63.0969 170.2308 132.3942 -34.6750 -3.5241 -1294.4521 -902.7212 -567.7720 34.8796 -19.2804 67.8016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2309999999999 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366701 0.000000 6.065507 6.435673 0.000000 6.970171 2.904730 5.103092 0.000000 5.571538 2.500870 4.253558 1.492163 0.000000 4.673618 1.474157 5.006938 2.485286 1.544214 0.000000 5.457503 3.830902 2.735749 2.505304 1.542836 2.503926 0.000000 3.200963 2.399753 4.931976 3.838559 2.530217 1.529608 3.001929 0.000000 4.184102 4.282219 2.388094 3.861709 2.568365 2.860480 1.523269 2.545409 0.000000 2.874450 3.781672 3.698565 4.370533 2.939811 2.541879 2.584636 1.520633 1.420333 0.000000 7.436989 2.469638 6.510978 1.485737 2.452097 2.866787 3.825400 4.241165 4.998770 5.177441 0.000000 6.778888 1.470600 6.988957 2.477206 2.887915 2.410742 4.276344 3.726185 5.126626 4.942065 1.533984 0.000000 8.022678 4.298991 5.091837 1.478730 2.485378 3.831944 2.977776 5.012477 4.465413 5.275046 2.445004 3.798723 0.000000 4.659371 5.705355 1.408167 5.031444 3.869914 4.271351 2.529867 3.849503 1.425977 2.453797 6.290479 6.511226 5.371925 0.000000 1.849440 4.957233 4.218411 5.798148 4.361566 3.855280 3.878850 2.564630 2.457831 1.427713 6.570215 6.224649 6.667435 2.812893 0.000000 4.126456 6.542872 2.485942 6.307339 5.035617 5.162873 3.845774 4.375327 2.475888 2.854765 7.473857 7.526872 6.739814 1.411714 2.451514 0.000000 2.792658 6.215349 3.749403 6.615861 5.218918 4.981420 4.360176 3.858754 2.838289 2.462931 7.579749 7.390501 7.284520 2.430946 1.409068 1.411597 0.000000 6.915932 7.883366 1.464269 6.518815 5.713990 6.443927 4.197495 6.260946 3.732330 4.909646 7.946846 8.446721 6.378374 2.457471 5.119246 2.872322 4.283116 0.000000 1.893559 5.456706 6.763793 7.172931 5.757444 5.053144 5.922669 3.556538 4.820666 3.556778 7.445231 6.916236 8.118022 5.420617 2.891288 5.026293 3.825912 7.667913 0.000000 5.576141 2.766271 4.605919 2.160285 1.123158 2.162287 2.188628 2.689064 2.923515 3.138275 2.746720 3.313643 2.790874 4.162338 4.455766 5.229395 5.334451 6.017309 5.393891 0.000000 4.960531 2.118189 4.994077 2.743469 2.163330 1.113927 2.688777 2.194181 3.060375 2.890448 3.264408 2.666480 4.110953 4.340153 4.111687 5.232951 5.126487 6.385034 5.695646 3.076666 0.000000 6.207797 4.670199 2.449218 2.871458 2.194501 3.469458 1.104097 3.910732 2.144951 3.369666 4.242567 4.996079 2.774728 2.689172 4.537534 4.061098 4.803768 3.814116 6.501131 2.476209 3.751916 0.000000 6.000036 4.182026 2.855086 2.613740 2.163753 2.868866 1.109433 3.606790 2.163776 3.217514 4.008039 4.393399 3.093840 2.902644 4.439184 4.216938 4.830147 4.228295 6.717856 3.085047 2.611117 1.763763 0.000000 2.773962 2.676174 5.724849 4.651495 3.490943 2.174026 3.952253 1.104702 3.375844 2.162063 4.886090 4.048038 5.938676 4.554732 2.733184 4.858724 4.102989 6.986088 3.402493 3.732616 2.502141 4.928547 4.381823 0.000000 3.405626 2.526007 5.469421 4.122039 2.823523 2.139013 3.530135 1.109284 3.149399 2.171143 4.314033 3.908356 5.183206 4.404376 3.009895 4.879870 4.300405 6.781121 3.133321 2.526558 3.078882 4.240943 4.332414 1.769427 0.000000 8.491350 3.422106 7.203367 2.117109 3.403737 3.860392 4.615961 5.296532 5.907170 6.192668 1.107057 2.170344 2.643396 7.133101 7.598085 8.375688 8.564947 8.599767 8.546161 3.758358 4.062287 4.936828 4.617398 5.892384 5.415578 0.000000 7.535915 2.749123 6.848411 2.166921 2.768550 3.300660 4.215623 4.419312 5.292715 5.393051 1.120321 2.173017 2.760969 6.582717 6.738552 7.719693 7.772568 8.272531 7.260421 2.588144 3.978113 4.482575 4.644251 5.132371 4.206369 1.800306 0.000000 7.361262 2.063165 8.048770 3.443124 3.877515 3.338925 5.326413 4.462302 6.120617 5.806573 2.191179 1.102916 4.625879 7.526014 7.017395 8.490502 8.255366 9.510547 7.341294 4.110251 3.654099 6.007806 5.492175 4.649829 4.472099 2.555041 2.481942 0.000000 7.010171 2.122100 7.014053 2.746143 3.284023 2.681299 4.417100 4.072416 5.275079 5.163478 2.176170 1.111087 4.087505 6.592487 6.420929 7.612410 7.525603 8.437062 7.424413 3.989832 2.452390 5.223553 4.259788 4.259336 4.514662 2.487367 3.096003 1.810452 0.000000 8.993545 4.856315 6.020914 2.114817 3.427698 4.599891 3.981408 5.910926 5.491115 6.277797 2.628809 4.037115 1.104793 6.383409 7.685913 7.766059 8.324567 7.252902 9.111368 3.778354 4.757842 3.811196 3.905096 6.762491 6.098707 2.342307 3.034375 4.733448 4.214746 0.000000 8.037530 4.947052 4.286991 2.133077 2.778626 4.178813 2.652202 5.233163 4.136195 5.186579 3.403389 4.597921 1.102177 4.798974 6.512731 6.204619 6.932546 5.480649 8.283267 3.212028 4.310125 2.223093 2.600467 6.182538 5.532226 3.619081 3.798742 5.525492 4.732105 1.781188 0.000000 8.132233 4.580506 5.358892 2.177330 2.791363 4.220522 3.372247 5.202155 4.718570 5.466855 2.809577 4.234392 1.119610 5.599018 6.810040 6.913198 7.425462 6.606973 7.977638 2.630138 4.742428 2.965225 3.793924 6.201271 5.143963 3.119460 2.660485 4.932683 4.761293 1.799752 1.800240 0.000000 4.961293 7.620841 2.774622 7.220240 6.012839 6.224141 4.721185 5.468632 3.472558 3.948105 8.450613 8.566224 7.525812 2.191615 3.436731 1.093426 2.170949 2.563320 5.860031 6.200752 6.246174 4.783557 5.002407 5.928095 5.954022 9.315797 8.701356 9.548050 8.620156 8.532993 6.885715 7.689823 0.000000 2.875788 7.116110 4.654026 7.691508 6.281504 5.954338 5.454558 4.728005 3.932593 3.448286 8.613373 8.350576 8.374532 3.427376 2.164727 2.177344 1.094390 4.946673 3.938490 6.354979 6.086001 5.876210 5.902401 4.809322 5.099523 9.613065 8.781473 9.172663 8.481627 9.417398 8.020209 8.491451 2.500921 0.000000 7.923074 8.368420 2.048415 6.650691 6.063502 6.960866 4.562619 6.978325 4.436042 5.731042 8.116865 8.766440 6.294038 3.334059 6.099895 3.945441 5.350400 1.100020 8.628884 6.394991 6.870625 4.007548 4.472335 7.761555 7.491091 8.654738 8.464785 9.839366 8.728157 7.064892 5.298399 6.542116 3.656976 6.043475 0.000000 6.876071 8.252445 2.132363 7.084966 6.260601 6.782317 4.733159 6.537013 4.104485 5.138529 8.504731 8.852497 7.095567 2.781661 5.169319 2.859000 4.206727 1.107263 7.863341 6.679760 6.579562 4.563551 4.605580 7.119823 7.175910 9.157551 8.922984 9.928087 8.734736 7.941060 6.203259 7.436259 2.357752 4.738292 1.804535 0.000000 6.904910 8.318155 2.133782 7.099005 6.172099 6.913915 4.736858 6.547102 4.103240 5.142566 8.473950 8.991546 6.928214 2.780412 5.171430 2.858084 4.206277 1.107376 7.474595 6.291041 6.999805 4.276024 4.985007 7.290629 6.925123 9.192819 8.671815 10.018750 9.093148 7.862216 6.094080 6.994142 2.357453 4.737952 1.805071 1.809000 0.000000 2.503309 4.579332 6.702550 6.397281 5.047246 4.352666 5.457906 2.966663 4.589366 3.345898 6.534293 6.022364 7.362101 5.430102 3.143349 5.320802 4.285887 7.759158 1.100381 4.597652 5.129688 6.044531 6.300990 2.934503 2.293428 7.632873 6.278207 6.386192 6.628275 8.318119 7.643216 7.180727 6.255898 4.637944 8.640940 8.059457 7.636771 0.000000 2.489925 6.115492 6.507056 7.476784 6.019109 5.571162 6.010931 4.101373 4.840817 3.781513 7.875269 7.536391 8.257436 5.220261 3.013286 4.714313 3.611257 7.278889 1.100375 5.556537 6.255539 6.425385 6.879237 4.179471 3.635582 8.981583 7.628721 8.023826 8.082979 9.299770 8.339001 8.026162 5.433023 3.639867 8.245880 7.533552 6.939706 1.809790 0.000000 2.439009 6.128222 7.834684 8.095500 6.722797 5.898144 6.971375 4.430976 5.882738 4.573871 8.246241 7.594166 9.097330 6.474733 3.841923 5.996004 4.716863 8.704989 1.101690 6.357170 6.509349 7.582246 7.735550 4.082490 3.990656 9.335636 8.036922 7.905108 8.101553 10.061542 9.313930 8.952014 6.776818 4.652540 9.686276 8.848931 8.492212 1.800495 1.804602 0.000000 0.4021913 0.2614460 0.1663369 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= 232 232 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11479 LenP2D= 36505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.76D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1185.97662142023 -1186.07833638223 -0.101714962004 -1186.26794801575 -0.189611633518 -1186.27006724919 -0.002119233443 -1186.27751951915 -0.007452269954 -1186.27803465684 -0.000515137687 -1186.27807594943 -0.000041292599 -1186.27808107644 -0.000005127001 -1186.27802565834 0.000055418100 -1186.27802604133 -0.000000382993 -1186.27802593880 0.000000102528 -1186.27802623002 -0.000000291216 -1186.27802623646 -0.000000006446 -1186.27802623710 -0.000000000635 -1186.27802623709 0.000000000010 -1186.27802623712 -0.000000000032 -1186.27802624 16 1.182557769341e+03 -6.059909957816e+03 2.052694156176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00280768e-01 -8.91514584e-01 2.20422071e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001904921 0.016935380 -0.034702797 -0.007664160 0.030161474 0.006035669 0.009718965 -0.025118198 0.029721431 0.002098550 -0.006747340 -0.007539073 -0.003879248 -0.005351595 -0.016448867 -0.014637830 -0.008243999 0.012379444 0.004872189 0.002899303 0.005996195 0.009589121 -0.000510737 -0.006261321 0.010797965 -0.001325195 -0.001199958 0.004060601 0.008942153 0.000447322 0.002001318 -0.001037218 -0.011134798 0.016930961 -0.000922290 0.002065619 -0.000014638 -0.008932285 -0.007048852 -0.009597652 0.019873031 -0.006405398 -0.008254118 -0.003953135 0.001201649 -0.009996347 -0.005059176 0.000472703 -0.009622842 -0.004022475 0.000982320 0.000237132 -0.010798745 -0.011063446 -0.000080508 0.005613143 0.025356411 -0.004425417 0.006931504 0.011744498 0.000325248 -0.008449276 -0.007285507 -0.001304855 -0.006449562 0.000718416 0.006686415 -0.004377171 -0.004634923 -0.004644932 0.004719573 -0.000543844 0.003772866 0.004296795 0.004663694 0.005220594 -0.005238415 -0.000719222 0.001889697 0.007589692 0.011987730 0.002105799 0.006266951 0.001780584 0.001649213 -0.007326315 -0.008262063 0.005982101 0.001106375 -0.001605270 -0.005192559 -0.003562753 -0.000306025 -0.001127552 0.002135254 0.014805929 -0.002499649 -0.005956445 0.001128885 -0.003057756 0.005320113 -0.001096661 0.001210516 -0.004373537 0.003677390 0.005596860 0.002942900 -0.007747924 -0.007001975 -0.000372021 -0.007400850 0.004963815 -0.000300310 0.004075026 -0.003634075 -0.002997763 0.003848967 -0.001168894 0.005692313 -0.001683084 0.034702797 0.008861059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.30316761016 -1186.30317416234 -0.000006552184 -1186.30317405208 0.000000110264 -1186.30317425098 -0.000000198902 -1186.30317425681 -0.000000005828 -1186.30317425948 -0.000000002672 -1186.30317425956 -0.000000000079 -1186.30317425958 -0.000000000018 -1186.30317425958 -0.000000000001 -1186.30317426 9 1.181296699936e+03 -6.004461923424e+03 2.025927834789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.071537 -18.795378 -18.753462 -13.990473 -9.962313 -9.954353 -9.939435 -9.934380 -9.923911 -9.922439 -9.917708 -9.917227 -9.912522 -9.910453 -9.909340 -9.905974 -9.905097 -9.894760 -9.891530 -7.672326 -5.695914 -5.691016 -5.680832 -0.970242 -0.929121 -0.835817 -0.788774 -0.737075 -0.718862 -0.684854 -0.678850 -0.659898 -0.650856 -0.631764 -0.598244 -0.573291 -0.570068 -0.548019 -0.518865 -0.510607 -0.495062 -0.471958 -0.446230 -0.430217 -0.426600 -0.418440 -0.415954 -0.407571 -0.398019 -0.394595 -0.384574 -0.373668 -0.371132 -0.369385 -0.364541 -0.358784 -0.353439 -0.345452 -0.343076 -0.333625 -0.327770 -0.321620 -0.314614 -0.307017 -0.296240 -0.290560 -0.279417 -0.274998 -0.262176 -0.250099 -0.213912 -0.198635 -0.195728 -0.181439 -0.165458 -0.034702 -0.033739 0.026948 0.033441 0.039210 0.059860 0.082518 0.087392 0.094343 0.096111 0.103218 0.108657 0.115024 0.119907 0.128208 0.132404 0.140239 0.145248 0.148722 0.152702 0.158284 0.159977 0.163412 0.165776 0.168001 0.171602 0.178219 0.183585 0.191463 0.192097 0.195144 0.200445 0.207932 0.216359 0.222574 0.224142 0.230831 0.234790 0.238519 0.244334 0.258032 0.266767 0.269748 0.271405 0.278632 0.287022 0.292891 0.298665 0.307865 0.311570 0.316924 0.326098 0.331919 0.334236 0.344431 0.358061 0.366228 0.368159 0.373032 0.374016 0.380264 0.391548 0.394038 0.405661 0.407985 0.414747 0.423418 0.427265 0.431640 0.437862 0.443911 0.456345 0.471633 0.474212 0.488605 0.495406 0.518734 0.526521 0.531649 0.546326 0.564639 0.569943 0.591709 0.607348 0.616418 0.624291 0.630644 0.661847 0.670008 0.703963 0.720771 0.732990 0.762267 0.791712 0.809086 0.818241 0.840224 0.846019 0.849776 0.873944 0.882250 0.894871 0.904847 0.918413 0.933009 0.938887 0.962891 0.968001 0.970441 0.988386 1.014990 1.038935 1.046198 1.051685 1.055629 1.067502 1.075698 1.083565 1.094709 1.099773 1.104869 1.123762 1.137321 1.152935 1.171579 1.184849 1.187039 1.203704 1.211887 1.234182 1.260775 1.268983 1.294226 1.329988 1.350403 1.424781 1.472321 1.523420 1.532765 1.619861 1.790071 1.820482 5.162211 5.205622 5.225240 7.506211 22.328516 22.500856 22.511677 22.550991 22.554640 22.580836 22.589264 22.607305 22.628466 22.662035 22.690502 22.701183 22.727348 22.750650 22.826950 31.564805 41.557507 41.584430 191.760080 121.096187 29.116448 29.117286 22.049146 15.955131 15.958252 15.958105 15.958090 15.957898 15.954813 15.957308 15.954129 15.953317 15.956952 15.957213 15.954467 15.954112 15.955418 15.954814 18.393149 17.453148 17.460776 17.473740 2.533264 2.374415 1.817655 1.521414 1.491696 1.729570 1.627843 1.631504 1.574797 1.618123 1.599207 1.503894 1.797235 1.618937 1.565230 1.563650 1.710808 1.177039 1.429079 1.329374 1.218505 1.341812 1.347467 1.168425 1.376078 1.116757 1.270475 1.247213 1.073998 1.096402 1.110626 1.329194 1.233097 1.365849 1.331562 1.373950 1.295374 1.479195 1.416354 1.247398 1.466449 1.214847 1.877884 1.716410 1.808635 1.760350 1.996540 1.211041 2.143343 1.787223 1.843475 1.667788 1.633796 1.447737 1.913076 2.214096 1.929604 1.965716 1.150409 1.165726 1.419577 1.449455 1.417736 1.399603 1.464778 1.402535 1.151837 1.089319 1.302710 1.322469 1.300571 1.223416 1.306289 1.121032 1.374528 1.503392 1.625038 1.490214 1.268647 1.342938 1.577586 1.462999 1.266008 1.546944 1.535339 1.470387 1.479486 1.273017 1.552488 1.598372 1.305270 1.433330 1.852748 1.575903 1.591307 1.540921 1.482447 1.607216 1.633494 1.974710 1.559943 1.405406 1.433739 1.819379 2.231053 1.507955 2.043981 1.678566 1.852695 2.038710 1.682354 1.817223 1.753339 1.848494 1.924760 2.068587 1.653315 1.981679 1.872571 2.188976 1.944118 2.087542 2.174990 1.751647 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.239176 -0.234599 -0.273867 -0.088913 -0.058723 -0.073488 -0.613248 -0.636291 0.103802 0.399895 -0.378727 -0.325086 -0.661471 0.194236 -0.520400 -0.409508 -0.194146 -0.527179 -0.884708 0.234212 0.234600 0.255814 0.239029 0.270676 0.246478 0.213106 0.195319 0.216691 0.194121 0.224834 0.246391 0.196054 0.252541 0.262150 0.235925 0.213710 0.221243 0.262814 0.268051 0.259484 0.00000 -9.95435 -9.93944 -9.93438 -9.92391 -9.92244 -9.91771 -9.91723 -9.91252 -9.91045 -9.90934 -9.90597 -9.90510 -9.89476 -9.89153 -7.67233 -5.69591 -5.69102 -5.68083 -0.97024 -0.92912 -0.83582 -0.78877 -0.73708 -0.71886 -0.68485 -0.67885 -0.65990 -0.65086 -0.63176 -0.59824 -0.57329 -0.57007 -0.54802 -0.51886 -0.51061 -0.49506 -0.47196 -0.44623 -0.43022 -0.42660 -0.41844 -0.41595 -0.40757 -0.39802 -0.39460 -0.38457 -0.37367 -0.37113 -0.36939 -0.36454 -0.35878 -0.35344 -0.34545 -0.34308 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0.42172 0.11912 0.14046 -0.58930 0.13297 0.49180 -0.21150 -0.15676 0.76609 0.15909 0.21590 -0.72187 -0.23726 -0.28339 -0.05609 -0.05085 -0.17252 -0.15560 0.54509 -0.28934 0.51108 0.18584 -1.49289 -0.93911 -1.44313 0.02222 -0.46891 0.14341 0.01538 0.39544 -0.24197 0.24367 -0.00241 0.26685 0.07925 0.46529 0.16092 0.32651 -0.14206 0.14410 0.05469 0.05784 -0.08619 -0.11495 -0.07940 0.09878 -0.07382 -0.02266 0.03422 -0.01354 0.15364 -0.03715 -0.01760 0.00286 -0.14830 -0.04873 -0.01009 -0.00669 -0.03710 0.00223 -0.00974 -0.01017 -0.01063 0.00762 -0.01482 0.01422 0.00822 0.00931 -0.00720 0.03127 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74104 1.22735 0.97795 1.00762 1.07354 0.86676 1.81085 1.79165 1.79269 0.20936 0.21224 0.21222 0.85421 0.60930 0.62091 0.91839 0.40513 0.49588 1.13241 0.85931 0.94559 0.92807 0.95230 1.12802 1.32459 0.16198 0.37023 0.45753 1.13232 0.85937 0.94365 0.90296 1.15614 0.96775 1.30698 0.35191 0.17025 0.48007 1.15942 0.83084 0.82938 0.78067 0.89642 0.90543 1.20167 0.07576 0.04577 0.38218 1.17436 0.81403 0.72798 0.54964 0.79951 0.88231 0.90863 0.00222 0.01423 0.16050 1.17443 0.81395 0.73809 0.56125 0.82064 0.80388 0.92486 0.02078 0.03129 0.16557 1.17421 0.81409 0.71986 0.67386 0.85651 0.90566 0.92961 0.12860 0.16535 0.22966 1.17420 0.81409 0.72031 0.67851 0.86078 0.90498 0.93331 0.13732 0.18291 0.22438 1.17432 0.81377 0.74599 0.45387 0.89510 0.90949 0.79686 -0.05004 -0.08177 0.22541 1.17439 0.81373 0.75209 0.43034 0.90788 0.90431 0.76593 -0.13619 -0.21102 0.18710 1.17433 0.81417 0.73414 0.60911 0.87694 0.84435 0.91424 0.14497 0.06980 0.17796 1.17440 0.81411 0.74544 0.60948 0.74311 0.91090 0.93562 0.07768 0.13831 0.15802 1.17428 0.81430 0.73345 0.69961 0.93892 0.84225 0.89889 0.21362 0.12993 0.19703 1.17444 0.81380 0.77058 0.36864 0.95236 0.76557 0.81797 -0.01569 -0.03530 0.20787 1.17439 0.81389 0.73082 0.68408 0.91967 0.83220 0.82714 0.14933 0.06932 0.26592 1.17429 0.81410 0.74445 0.53471 0.90895 0.92714 0.80937 0.10267 0.09126 0.28665 1.17440 0.81400 0.75324 0.54201 0.94134 0.90945 0.75742 0.17660 -0.05509 0.23303 1.17435 0.81430 0.74826 0.68526 0.85036 0.82058 0.96373 0.14568 0.14351 0.18762 1.17429 0.81437 0.72292 0.81433 0.95155 0.93089 0.80171 0.24478 0.23137 0.15122 0.51102 0.27338 0.51365 0.26059 0.51170 0.23652 0.50664 0.24300 0.50657 0.22168 0.50885 0.26289 0.51367 0.28238 0.50940 0.30112 0.51565 0.27272 0.51246 0.29577 0.51315 0.26855 0.51560 0.23522 0.50894 0.30082 0.51553 0.24246 0.51433 0.23093 0.51308 0.24387 0.51155 0.26556 0.51167 0.26777 0.50980 0.22579 0.50742 0.22913 0.50687 0.24087 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172919 -0.260022 -0.271415 -0.107530 -0.033400 -0.054739 -0.597403 -0.630790 0.116985 0.411436 -0.360005 -0.307062 -0.642299 0.179751 -0.466762 -0.393589 -0.246402 -0.533662 -0.837434 0.215602 0.225761 0.251772 0.250361 0.271743 0.228253 0.203955 0.189478 0.211632 0.191770 0.218301 0.249183 0.190241 0.242015 0.254738 0.243049 0.222892 0.220559 0.264411 0.263444 0.252262 0.00000 1.86016877e-02 -1.35902321e+00 6.93663082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0473 -3.4543 1.7631 3.8785 -108.2702 -114.5153 -122.2188 7.6061 -0.8712 5.1458 6.7312 0.4861 -7.2174 7.6061 -0.8712 5.1458 63.7280 -123.7150 24.9227 -32.1115 -52.2157 19.9331 12.1412 -17.1476 20.6598 -24.8671 -4674.0927 -2943.2667 -399.1313 232.2048 -153.3719 151.6613 36.1550 -175.1751 -54.4451 -1272.2593 -923.7410 -603.6425 20.1541 -82.5070 26.8256 0 -1186.3031743 3.684E-9 1.041E-5 5.0045151,0.3614361,-5.3659512,5.6549171,-0.6477227,3.8257697 C01[X(C15H21N1O2S1)] 0.0186017 -1.3590232 0.6936631 @ -0.000009461 -0.000026374 -0.000027044 -0.000010672 0.000006443 -0.000005290 0.000010329 0.000012858 0.000003712 -0.000007428 -0.000014239 0.000009435 0.000012321 0.000011113 -0.000020186 0.000025487 -0.000019570 0.000003793 -0.000023835 0.000015313 -0.000002895 -0.000008776 0.000005802 0.000004796 0.000020552 0.000006183 0.000004975 -0.000013963 -0.000016562 -0.000007120 0.000008091 0.000005029 -0.000013426 0.000002847 -0.000011978 0.000009494 0.000006328 0.000004720 0.000009063 -0.000020732 -0.000033374 0.000015041 -0.000001464 0.000009691 0.000002362 0.000011708 -0.000008490 -0.000008038 0.000008369 0.000010689 -0.000006292 0.000004562 0.000007178 -0.000026779 0.000011753 0.000019716 0.000014722 -0.000005471 0.000003135 0.000010074 -0.000008849 0.000008497 -0.000001467 0.000004814 0.000000499 0.000007707 -0.000001445 -0.000003902 0.000007430 0.000002276 -0.000003241 -0.000005897 -0.000003283 -0.000002426 -0.000005261 -0.000002896 0.000005744 0.000008357 -0.000005644 0.000005777 0.000006614 0.000002608 -0.000000989 -0.000006120 -0.000000049 0.000003054 -0.000001948 -0.000000357 0.000001025 0.000001581 0.000004820 0.000004467 0.000006138 -0.000000414 0.000005343 0.000000420 0.000000266 0.000016018 0.000000379 -0.000003703 -0.000004117 -0.000003346 -0.000003148 -0.000003676 0.000009080 0.000004962 -0.000010524 0.000007679 0.000005888 -0.000005211 0.000020729 -0.000001800 0.000000554 -0.000010442 -0.000007863 -0.000001767 -0.000013473 -0.000006729 -0.000002406 0.000001445 258.2309999999999 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000128503 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20905.inp" -scrdir="/scratch/" chk=000128503-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 000128503 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000059 0.021043 0.005991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.9342135797 240 552 240 75 75 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 40 40 40 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 0 258.2309999999999 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366701 0.000000 6.065507 6.435673 0.000000 6.970171 2.904731 5.103092 0.000000 5.571537 2.500870 4.253558 1.492163 0.000000 4.673618 1.474156 5.006938 2.485287 1.544214 0.000000 5.457503 3.830902 2.735749 2.505304 1.542837 2.503926 0.000000 3.200963 2.399752 4.931976 3.838559 2.530216 1.529607 3.001929 0.000000 4.184102 4.282219 2.388094 3.861710 2.568365 2.860480 1.523270 2.545408 0.000000 2.874449 3.781671 3.698566 4.370534 2.939810 2.541879 2.584636 1.520632 1.420333 0.000000 7.436988 2.469638 6.510978 1.485737 2.452097 2.866787 3.825400 4.241164 4.998770 5.177441 0.000000 6.778888 1.470600 6.988957 2.477207 2.887916 2.410742 4.276344 3.726185 5.126626 4.942065 1.533985 0.000000 8.022678 4.298992 5.091836 1.478730 2.485379 3.831944 2.977775 5.012477 4.465413 5.275046 2.445004 3.798724 0.000000 4.659371 5.705355 1.408167 5.031444 3.869914 4.271351 2.529867 3.849503 1.425977 2.453798 6.290479 6.511226 5.371925 0.000000 1.849440 4.957233 4.218412 5.798149 4.361565 3.855280 3.878850 2.564630 2.457831 1.427714 6.570216 6.224649 6.667435 2.812893 0.000000 4.126455 6.542871 2.485943 6.307339 5.035616 5.162873 3.845773 4.375326 2.475887 2.854764 7.473857 7.526871 6.739813 1.411714 2.451513 0.000000 2.792658 6.215349 3.749403 6.615861 5.218917 4.981419 4.360175 3.858754 2.838288 2.462931 7.579749 7.390501 7.284520 2.430945 1.409068 1.411597 0.000000 6.915932 7.883366 1.464270 6.518816 5.713990 6.443928 4.197495 6.260947 3.732331 4.909647 7.946846 8.446722 6.378374 2.457471 5.119247 2.872322 4.283116 0.000000 1.893559 5.456705 6.763793 7.172931 5.757443 5.053143 5.922670 3.556538 4.820666 3.556778 7.445231 6.916236 8.118022 5.420617 2.891287 5.026292 3.825911 7.667913 0.000000 5.576141 2.766271 4.605919 2.160284 1.123157 2.162287 2.188628 2.689064 2.923516 3.138276 2.746719 3.313643 2.790873 4.162338 4.455767 5.229395 5.334451 6.017309 5.393892 0.000000 4.960531 2.118188 4.994078 2.743470 2.163330 1.113928 2.688777 2.194181 3.060375 2.890448 3.264407 2.666479 4.110953 4.340154 4.111688 5.232951 5.126487 6.385035 5.695646 3.076666 0.000000 6.207797 4.670198 2.449217 2.871457 2.194501 3.469458 1.104096 3.910732 2.144951 3.369667 4.242566 4.996079 2.774728 2.689171 4.537534 4.061098 4.803767 3.814116 6.501131 2.476209 3.751916 0.000000 6.000035 4.182026 2.855085 2.613740 2.163754 2.868866 1.109432 3.606790 2.163775 3.217513 4.008039 4.393400 3.093840 2.902644 4.439184 4.216937 4.830146 4.228295 6.717855 3.085047 2.611117 1.763763 0.000000 2.773961 2.676173 5.724850 4.651495 3.490942 2.174026 3.952254 1.104702 3.375844 2.162062 4.886090 4.048037 5.938676 4.554732 2.733184 4.858723 4.102989 6.986089 3.402493 3.732616 2.502141 4.928547 4.381822 0.000000 3.405627 2.526006 5.469422 4.122039 2.823522 2.139013 3.530135 1.109284 3.149400 2.171144 4.314032 3.908356 5.183205 4.404377 3.009896 4.879870 4.300405 6.781121 3.133321 2.526558 3.078882 4.240943 4.332414 1.769427 0.000000 8.491350 3.422106 7.203366 2.117110 3.403738 3.860392 4.615960 5.296531 5.907170 6.192668 1.107057 2.170344 2.643396 7.133101 7.598086 8.375687 8.564947 8.599768 8.546161 3.758358 4.062286 4.936828 4.617398 5.892384 5.415577 0.000000 7.535915 2.749124 6.848411 2.166921 2.768551 3.300660 4.215623 4.419312 5.292716 5.393051 1.120320 2.173017 2.760970 6.582718 6.738553 7.719693 7.772568 8.272533 7.260421 2.588145 3.978113 4.482576 4.644251 5.132371 4.206369 1.800306 0.000000 7.361261 2.063165 8.048770 3.443124 3.877515 3.338925 5.326412 4.462302 6.120617 5.806573 2.191179 1.102916 4.625879 7.526014 7.017395 8.490501 8.255366 9.510547 7.341294 4.110251 3.654098 6.007805 5.492175 4.649829 4.472099 2.555041 2.481941 0.000000 7.010170 2.122101 7.014052 2.746143 3.284023 2.681299 4.417099 4.072415 5.275079 5.163477 2.176170 1.111087 4.087505 6.592487 6.420929 7.612409 7.525602 8.437063 7.424413 3.989832 2.452389 5.223552 4.259787 4.259335 4.514662 2.487367 3.096002 1.810452 0.000000 8.993545 4.856315 6.020913 2.114816 3.427699 4.599891 3.981408 5.910926 5.491115 6.277797 2.628809 4.037115 1.104793 6.383408 7.685913 7.766058 8.324567 7.252903 9.111368 3.778354 4.757842 3.811196 3.905097 6.762491 6.098707 2.342307 3.034376 4.733448 4.214746 0.000000 8.037530 4.947053 4.286991 2.133077 2.778627 4.178813 2.652202 5.233163 4.136196 5.186580 3.403389 4.597922 1.102176 4.798974 6.512732 6.204619 6.932546 5.480649 8.283267 3.212028 4.310125 2.223093 2.600468 6.182538 5.532226 3.619081 3.798743 5.525492 4.732105 1.781188 0.000000 8.132233 4.580506 5.358892 2.177329 2.791363 4.220522 3.372247 5.202155 4.718571 5.466855 2.809577 4.234392 1.119610 5.599018 6.810041 6.913197 7.425461 6.606973 7.977638 2.630137 4.742428 2.965225 3.793924 6.201271 5.143962 3.119460 2.660485 4.932683 4.761293 1.799752 1.800241 0.000000 4.961293 7.620841 2.774623 7.220240 6.012840 6.224142 4.721185 5.468632 3.472558 3.948105 8.450613 8.566224 7.525812 2.191615 3.436731 1.093427 2.170948 2.563321 5.860031 6.200753 6.246174 4.783557 5.002407 5.928095 5.954022 9.315797 8.701357 9.548050 8.620156 8.532993 6.885716 7.689823 0.000000 2.875788 7.116110 4.654026 7.691509 6.281504 5.954338 5.454558 4.728005 3.932593 3.448286 8.613373 8.350577 8.374532 3.427376 2.164727 2.177344 1.094391 4.946674 3.938489 6.354979 6.086002 5.876211 5.902401 4.809322 5.099524 9.613065 8.781474 9.172663 8.481627 9.417398 8.020210 8.491452 2.500921 0.000000 7.923073 8.368419 2.048414 6.650690 6.063502 6.960866 4.562618 6.978324 4.436042 5.731042 8.116864 8.766439 6.294037 3.334058 6.099895 3.945441 5.350400 1.100019 8.628883 6.394990 6.870625 4.007547 4.472334 7.761554 7.491090 8.654737 8.464785 9.839365 8.728156 7.064892 5.298399 6.542115 3.656977 6.043475 0.000000 6.876071 8.252445 2.132363 7.084966 6.260601 6.782317 4.733159 6.537013 4.104485 5.138529 8.504731 8.852497 7.095567 2.781661 5.169319 2.859001 4.206727 1.107263 7.863341 6.679760 6.579562 4.563551 4.605580 7.119824 7.175910 9.157551 8.922984 9.928087 8.734736 7.941059 6.203259 7.436259 2.357752 4.738292 1.804534 0.000000 6.904910 8.318155 2.133782 7.099005 6.172099 6.913915 4.736858 6.547102 4.103240 5.142567 8.473950 8.991547 6.928214 2.780411 5.171430 2.858084 4.206276 1.107376 7.474594 6.291041 6.999806 4.276024 4.985007 7.290629 6.925123 9.192819 8.671816 10.018750 9.093148 7.862216 6.094080 6.994142 2.357453 4.737953 1.805071 1.809000 0.000000 2.503310 4.579332 6.702551 6.397281 5.047246 4.352666 5.457907 2.966664 4.589366 3.345899 6.534293 6.022364 7.362101 5.430103 3.143349 5.320802 4.285887 7.759159 1.100381 4.597653 5.129689 6.044531 6.300990 2.934503 2.293429 7.632873 6.278208 6.386192 6.628275 8.318119 7.643217 7.180727 6.255898 4.637945 8.640940 8.059457 7.636771 0.000000 2.489926 6.115491 6.507056 7.476783 6.019108 5.571160 6.010931 4.101372 4.840817 3.781513 7.875268 7.536390 8.257436 5.220261 3.013285 4.714313 3.611257 7.278889 1.100374 5.556536 6.255539 6.425385 6.879236 4.179471 3.635582 8.981582 7.628721 8.023825 8.082978 9.299770 8.339001 8.026162 5.433023 3.639866 8.245879 7.533552 6.939705 1.809789 0.000000 2.439009 6.128221 7.834684 8.095500 6.722797 5.898144 6.971375 4.430976 5.882738 4.573871 8.246240 7.594165 9.097330 6.474734 3.841923 5.996004 4.716864 8.704989 1.101690 6.357171 6.509349 7.582246 7.735550 4.082490 3.990656 9.335636 8.036922 7.905108 8.101553 10.061543 9.313930 8.952014 6.776818 4.652540 9.686276 8.848932 8.492212 1.800494 1.804602 0.000000 C15H21NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:13,18,19,16,17,11,12,7,8,9,10,5,14,6,15,4,3,2,1/CRV:4.3,5.3,10.3,11.3,13.3,15.3/rA:40SOONCCCCC3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s6;s7;s8s9;s4;s2s11;s4;s3s9;s1s10;s14;s15s16;s3;s1;s5;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4021913 0.2614461 0.1663369 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= 12880 NPrTT= 64007 LenC2= 11479 LenP2D= 36505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.76D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1186.01999323159 -1186.10734978279 -0.087356551205 -1186.28917279909 -0.181823016296 -1186.29123001083 -0.002057211744 -1186.30201728869 -0.010787277861 -1186.30313794458 -0.001120655889 -1186.30318255992 -0.000044615342 -1186.30318994962 -0.000007389692 -1186.30321251731 -0.000022567697 -1186.30321285220 -0.000000334885 -1186.30321280996 0.000000042237 -1186.30321295063 -0.000000140672 -1186.30321295486 -0.000000004231 -1186.30321295523 -0.000000000366 -1186.30321295523 0.000000000000 -1186.30321295525 -0.000000000019 -1186.30321296 16 1.181296502763e+03 -6.004461370659e+03 2.025927441361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208051. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.71D+02 8.49D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.45D+01 2.30D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.28D-01 5.03D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.21D-04 6.96D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.59D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.25D-12 7.05D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 9.04D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.622 -3.030 232.098 -1.607 -4.565 125.067 351.544 -13.029 407.106 -6.328 -10.515 220.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3574.800S Sun Jul 2 17:43:32 2017 -88.07153 -18.79538 -18.75347 -13.99049 -9.96233 -9.95435 -9.93944 -9.93439 -9.92391 -9.92245 -9.91771 -9.91723 -9.91254 -9.91045 -9.90935 -9.90598 -9.90510 -9.89476 -9.89153 -7.67232 -5.69591 -5.69101 -5.68083 -0.97024 -0.92913 -0.83582 -0.78878 -0.73708 -0.71886 -0.68485 -0.67885 -0.65990 -0.65086 -0.63176 -0.59825 -0.57329 -0.57007 -0.54802 -0.51887 -0.51061 -0.49506 -0.47196 -0.44624 -0.43022 -0.42661 -0.41844 -0.41595 -0.40757 -0.39802 -0.39460 -0.38457 -0.37367 -0.37113 -0.36938 -0.36454 -0.35879 -0.35344 -0.34546 -0.34308 -0.33363 -0.32777 -0.32162 -0.31462 -0.30702 -0.29624 -0.29056 -0.27942 -0.27500 -0.26218 -0.25010 -0.21391 -0.19864 -0.19573 -0.18144 -0.16547 -0.03471 -0.03374 0.02695 0.03343 0.03921 0.05985 0.08251 0.08739 0.09434 0.09610 0.10322 0.10866 0.11502 0.11990 0.12820 0.13240 0.14023 0.14524 0.14872 0.15270 0.15828 0.15998 0.16341 0.16577 0.16800 0.17160 0.17821 0.18358 0.19146 0.19209 0.19514 0.20044 0.20792 0.21635 0.22257 0.22413 0.23082 0.23478 0.23850 0.24432 0.25803 0.26675 0.26974 0.27139 0.27863 0.28701 0.29287 0.29865 0.30784 0.31154 0.31691 0.32610 0.33191 0.33422 0.34442 0.35805 0.36621 0.36814 0.37302 0.37401 0.38026 0.39151 0.39402 0.40564 0.40798 0.41472 0.42336 0.42724 0.43160 0.43785 0.44390 0.45634 0.47161 0.47421 0.48859 0.49540 0.51873 0.52651 0.53162 0.54633 0.56465 0.56993 0.59172 0.60735 0.61641 0.62427 0.63064 0.66185 0.67001 0.70394 0.72078 0.73298 0.76226 0.79169 0.80908 0.81823 0.84022 0.84602 0.84976 0.87394 0.88224 0.89486 0.90483 0.91841 0.93301 0.93889 0.96289 0.96800 0.97042 0.98839 1.01498 1.03893 1.04620 1.05168 1.05562 1.06750 1.07570 1.08356 1.09471 1.09977 1.10486 1.12376 1.13731 1.15294 1.17156 1.18482 1.18702 1.20370 1.21188 1.23418 1.26077 1.26899 1.29422 1.32998 1.35037 1.42477 1.47233 1.52341 1.53276 1.61985 1.79007 1.82046 5.16221 5.20562 5.22523 7.50621 22.32851 22.50085 22.51167 22.55100 22.55464 22.58083 22.58925 22.60730 22.62846 22.66203 22.69050 22.70118 22.72734 22.75064 22.82694 31.56479 41.55751 41.58442 191.76009 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172931 -0.259993 -0.271427 -0.107513 -0.033130 -0.055109 -0.597310 -0.630715 0.116657 0.411598 -0.360133 -0.306936 -0.642463 0.179718 -0.466625 -0.393516 -0.246506 -0.533606 -0.837415 0.215541 0.225824 0.251786 0.250356 0.271729 0.228247 0.203974 0.189506 0.211615 0.191747 0.218332 0.249230 0.190284 0.242000 0.254774 0.243042 0.222873 0.220539 0.264408 0.263431 0.252252 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 S O O N C C C C C C C C C C C C C C C 0.172931 -0.259993 -0.271427 -0.107513 0.182412 0.170715 -0.095168 -0.130739 0.116657 0.411598 0.033347 0.096426 0.015384 0.179718 -0.466625 -0.151515 0.008268 0.152848 -0.057324 0.00000 -1.16823485e-01 1.32310767e+00 7.51133186e-01 2.22622215e+02 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