Gaussian 09 GINC-KIMIK2154 CBGUSER 000005510 EM64L-G09RevD.01 14-Apr-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 290.27439999999984 0 1 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31961.inp" -scrdir="/scratch/" chk=000005510.chk nprocshared=12 mem=21GB #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 000005510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 19 19 19 20 20 21 22 22 22 16 7 16 6 16 19 5 8 13 11 15 9 14 8 12 23 10 24 17 22 12 25 26 20 27 18 28 21 29 18 30 31 32 33 34 21 35 36 37 38 39 1.6766 1.361 1.4324 1.4457 1.4051 1.4684 1.4152 1.4044 1.4044 1.4045 1.4044 1.3703 1.3704 1.3952 1.3917 1.0886 1.3949 1.0854 1.3949 1.4912 1.3951 1.088 1.086 1.3952 1.088 1.3949 1.0839 1.3951 1.088 1.3949 1.0868 1.0862 1.0947 1.0947 1.0919 1.3917 1.0862 1.0862 1.0952 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 16 5 5 8 4 4 11 3 3 9 2 2 8 4 4 7 6 6 10 9 9 17 5 5 12 7 7 11 4 4 20 6 6 18 5 5 21 1 1 2 10 10 18 14 14 17 3 3 3 32 32 33 13 13 21 15 15 20 10 10 10 37 37 38 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 16 16 19 19 8 13 13 11 15 15 9 14 14 8 12 12 7 23 23 10 24 24 17 22 22 12 25 25 11 26 26 20 27 27 18 28 28 21 29 29 2 3 3 18 30 30 17 31 31 32 33 34 33 34 34 21 35 35 20 36 36 37 38 39 38 39 39 123.5683 122.236 117.1667 120.5142 119.2655 119.2752 121.4593 119.2806 119.2747 121.4447 118.2152 118.1313 123.6535 119.9739 119.9845 120.0416 120.6874 120.198 119.1146 118.1845 122.8511 118.9247 119.9876 119.998 120.0144 120.6801 120.5169 118.8029 120.0448 121.6185 118.3335 120.6776 120.5327 118.7897 118.1665 124.0735 117.7495 120.6833 120.5349 118.7818 115.2647 127.5024 117.2147 120.0037 120.7629 119.2331 120.0042 120.0278 119.9673 109.0135 110.1375 112.069 110.8125 106.9306 107.8407 120.0417 119.9389 120.0194 120.0474 119.9504 120.0022 110.8089 110.0355 111.5214 108.8886 107.0644 108.4219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 16 16 19 19 6 6 19 19 6 6 6 16 16 16 8 8 13 13 5 5 13 13 5 5 8 8 4 4 15 15 4 4 11 11 3 3 14 14 3 3 9 9 2 2 12 12 2 2 8 8 6 6 24 24 9 9 22 22 9 9 9 17 17 17 5 5 25 25 4 4 27 27 6 6 28 28 5 5 29 29 10 10 30 30 13 13 35 35 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 7 7 16 16 6 6 6 6 16 16 16 16 19 19 19 19 19 19 5 5 5 5 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 9 9 9 9 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 17 17 17 17 22 22 22 22 22 22 12 12 12 12 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 21 21 21 21 8 12 1 3 9 14 9 14 1 2 1 2 32 33 34 32 33 34 11 15 11 15 7 23 7 23 20 27 20 27 12 25 12 25 21 29 21 29 10 24 10 24 18 28 18 28 4 23 4 23 11 26 11 26 17 22 17 22 18 30 18 30 37 38 39 37 38 39 7 26 7 26 21 35 21 35 17 31 17 31 20 36 20 36 14 31 14 31 15 36 15 36 150.0552 -29.9907 121.431 -60.0043 -29.9627 150.0012 153.3391 -26.697 148.3576 -30.0062 -35.0523 146.5839 76.7341 -45.0447 -165.0967 -100.0241 138.1971 18.1451 0.0016 -179.9912 179.984 -0.0089 -0.0215 -179.953 179.9965 0.065 0.0191 179.9882 -179.999 -0.0298 0.0061 -179.86 179.9988 0.1327 -0.0068 -179.996 -179.9995 0.0114 179.9898 -2.3306 0.0281 177.7076 -179.976 -1.1828 -0.0143 178.779 179.9877 -0.08 0.0337 179.966 -179.9797 -0.6346 -0.0257 179.3193 -0.0202 179.9689 -177.793 2.196 -0.0002 -179.8074 -179.9893 0.2036 -40.1915 80.2873 -159.3558 139.7976 -99.7237 20.6332 0.0059 -179.3605 179.8742 0.5078 -0.0136 179.9783 -179.9832 0.0086 -0.0074 179.694 -178.878 0.8235 0.0125 -179.9893 -179.9982 0.0001 0.0143 -179.6873 179.8244 0.1227 -0.0023 179.9995 -179.9942 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12880 LenP2D= 40807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00090 0.00342 0.00524 0.00818 0.01133 0.01735 0.01960 0.01988 0.01999 0.02020 0.02085 0.02091 0.02093 0.02095 0.02098 0.02131 0.02153 0.02157 0.02164 0.02169 0.02174 0.02181 0.02188 0.02196 0.02258 0.02294 0.02347 0.02370 0.02501 0.02548 0.06394 0.07244 0.07298 0.07381 0.07587 0.14535 0.15555 0.15613 0.15824 0.15975 0.15993 0.15997 0.16000 0.16001 0.16002 0.16011 0.16015 0.16022 0.16032 0.16063 0.16159 0.16452 0.18913 0.20937 0.21976 0.21997 0.22075 0.22708 0.23435 0.23515 0.23956 0.24269 0.24661 0.25000 0.25138 0.26914 0.28517 0.29737 0.32293 0.33529 0.33980 0.34206 0.34245 0.34323 0.34528 0.34569 0.34765 0.34961 0.35017 0.35041 0.35047 0.35188 0.35255 0.35260 0.35288 0.35300 0.35455 0.35636 0.37944 0.38647 0.40125 0.41310 0.41877 0.42699 0.43321 0.43652 0.44260 0.45259 0.45456 0.45783 0.45911 0.46312 0.46378 0.46556 0.47022 0.47968 0.49952 0.51178 0.52253 0.55614 RFO step: Lambda=-3.08521131D-08. 1 2 3 0.00758660 0.00011958 0.00000002 0.00011546 0.00000010 0.00000010 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 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 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 3.22360 2.70091 2.65829 2.74650 2.60645 2.80269 2.73998 2.70952 2.70998 2.71254 2.70883 2.67078 2.67594 2.62589 2.69825 2.06874 2.67644 2.06850 2.68104 2.87055 2.63336 2.07125 2.06569 2.64018 2.07213 2.66620 2.07001 2.64023 2.07229 2.66978 2.07177 2.07029 2.08768 2.07909 2.08514 2.70522 2.07028 2.07017 2.08755 2.09217 2.08570 2.10514 2.16522 2.05990 2.05773 2.07865 2.07670 2.12783 2.07584 2.07690 2.13045 2.11026 2.07464 2.09714 2.05195 2.09454 2.13198 2.08893 2.10213 2.09212 2.10810 2.08157 2.09347 2.07092 2.10071 2.11151 2.11529 2.07642 2.09148 2.07565 2.08723 2.12029 2.10660 2.07662 2.09996 2.08323 2.09536 2.10452 2.10820 2.07479 2.10020 2.17371 2.18420 1.92521 2.10535 2.08558 2.09226 2.10149 2.08800 2.09368 1.93777 1.89188 1.91569 1.92389 1.87631 1.91846 2.10031 2.09653 2.08635 2.09766 2.09827 2.08725 1.94741 1.93490 1.94665 1.87027 1.88566 1.87554 -2.13517 1.10836 0.18690 -2.96606 -1.01356 2.17956 2.15651 -0.93355 -3.13717 0.01587 -0.02403 3.12901 1.97357 -0.14205 -2.23760 -1.14132 3.02625 0.93069 0.00591 -3.13786 -3.13957 -0.00015 0.00053 3.13779 -3.13706 0.00020 -0.00159 -3.13919 3.13601 -0.00160 -0.00521 3.13695 3.13863 -0.00240 0.00134 3.14084 3.14069 -0.00300 -3.10560 0.04546 -0.01620 3.13486 3.09393 -0.06128 0.00347 3.13144 -3.04531 0.10059 -0.00798 3.13792 3.04358 -0.10277 0.00873 -3.13762 0.01914 -3.11238 -3.13198 0.01969 -0.00972 3.13227 3.12173 -0.01946 -0.69207 1.39108 -2.80281 2.45984 -1.74020 0.34910 -0.00192 -3.13865 3.13910 0.00237 0.00216 -3.13820 3.13971 -0.00065 0.00588 3.14038 -3.12202 0.01248 -0.00081 3.13959 -3.14028 0.00012 -0.00270 -3.13717 3.13849 0.00402 -0.00096 -3.14136 3.13941 -0.00099 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00027 0.00018 -0.00001 0.00000 0.00000 0.00023 0.00004 -0.00023 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00017 0.00000 0.00001 0.00000 0.00024 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00010 -0.00013 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00042 0.00044 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00001 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0.00022 -0.00010 -0.00014 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00042 0.00044 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00007 -0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00019 0.00034 -0.00016 -0.00022 -0.00020 0.00043 -0.00019 -0.00015 0.00034 0.00032 0.00006 -0.00023 0.00009 -0.00019 0.00021 0.00023 0.00017 0.00019 0.00012 0.00012 0.00013 0.00015 0.00015 0.00017 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00003 -0.00003 0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00005 0.00002 -0.00007 0.00000 -0.00027 -0.00011 0.00002 0.00017 0.00034 0.00015 0.00006 -0.00013 0.00002 0.00009 -0.00002 0.00005 -0.00008 -0.00003 -0.00003 0.00001 -0.00017 -0.00082 -0.00032 -0.00097 0.00024 0.00030 0.00089 0.00095 -0.03120 -0.03137 -0.03071 -0.03186 -0.03203 -0.03137 0.00006 0.00002 0.00000 -0.00004 -0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00022 0.00020 -0.00003 0.00004 0.00006 -0.00003 -0.00001 -0.00016 0.00007 -0.00023 0.00001 0.00000 -0.00002 0.00002 0.00000 3.22361 2.70096 2.65827 2.74652 2.60648 2.80263 2.73998 2.70954 2.70997 2.71255 2.70882 2.67052 2.67611 2.62589 2.69825 2.06874 2.67665 2.06854 2.68083 2.87058 2.63336 2.07125 2.06569 2.64019 2.07213 2.66603 2.07001 2.64024 2.07229 2.67002 2.07173 2.07029 2.08768 2.07910 2.08514 2.70521 2.07028 2.07017 2.08777 2.09207 2.08555 2.10514 2.16520 2.05989 2.05776 2.07865 2.07670 2.12783 2.07584 2.07689 2.13045 2.11029 2.07458 2.09717 2.05196 2.09452 2.13200 2.08892 2.10212 2.09214 2.10810 2.08158 2.09346 2.07091 2.10029 2.11195 2.11529 2.07641 2.09149 2.07564 2.08722 2.12031 2.10660 2.07662 2.09995 2.08321 2.09532 2.10457 2.10820 2.07480 2.10019 2.17371 2.18418 1.92524 2.10536 2.08559 2.09223 2.10146 2.08806 2.09363 1.93779 1.89191 1.91571 1.92386 1.87630 1.91843 2.10031 2.09652 2.08636 2.09766 2.09826 2.08726 1.94722 1.93524 1.94649 1.87005 1.88547 1.87597 -2.13535 1.10821 0.18724 -2.96574 -1.01351 2.17934 2.15661 -0.93374 -3.13697 0.01609 -0.02386 3.12920 1.97369 -0.14193 -2.23747 -1.14117 3.02640 0.93086 0.00590 -3.13789 -3.13953 -0.00014 0.00057 3.13776 -3.13707 0.00012 -0.00156 -3.13922 3.13608 -0.00158 -0.00525 3.13697 3.13861 -0.00235 0.00129 3.14086 3.14061 -0.00300 -3.10586 0.04535 -0.01618 3.13503 3.09427 -0.06113 0.00353 3.13131 -3.04529 0.10068 -0.00800 3.13797 3.04351 -0.10280 0.00870 -3.13761 0.01897 -3.11319 -3.13230 0.01872 -0.00948 3.13258 3.12262 -0.01851 -0.72327 1.35971 -2.83352 2.42798 -1.77223 0.31773 -0.00185 -3.13863 3.13910 0.00232 0.00212 -3.13825 3.13973 -0.00064 0.00590 3.14015 -3.12181 0.01244 -0.00077 3.13965 -3.14031 0.00010 -0.00287 -3.13710 3.13826 0.00403 -0.00095 -3.14137 3.13943 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.060901 0.007587 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -6.660461e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 19 19 19 20 20 21 22 22 22 16 7 16 6 16 19 5 8 13 11 15 9 14 8 12 23 10 24 17 22 12 25 26 20 27 18 28 21 29 18 30 31 32 33 34 21 35 36 37 38 39 1.7059 1.4293 1.4067 1.4534 1.3793 1.4831 1.4499 1.4338 1.4341 1.4354 1.4335 1.4133 1.416 1.3896 1.4279 1.0947 1.4163 1.0946 1.4187 1.519 1.3935 1.0961 1.0931 1.3971 1.0965 1.4109 1.0954 1.3972 1.0966 1.4128 1.0963 1.0956 1.1048 1.1002 1.1034 1.4315 1.0955 1.0955 1.1047 1.1071 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 16 5 5 8 4 4 11 3 3 9 2 2 8 4 4 7 6 6 10 9 9 17 5 5 12 7 7 11 4 4 20 6 6 18 5 5 21 1 1 2 10 10 18 14 14 17 3 3 3 32 32 33 13 13 21 15 15 20 10 10 10 37 37 38 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 16 16 19 19 8 13 13 11 15 15 9 14 14 8 12 12 7 23 23 10 24 24 17 22 22 12 25 25 11 26 26 20 27 27 18 28 28 21 29 29 2 3 3 18 30 30 17 31 31 32 33 34 33 34 34 21 35 35 20 36 36 37 38 39 38 39 39 120.6159 124.0577 118.0238 117.8993 119.0977 118.9864 121.9155 118.9366 118.9974 122.0659 120.9088 118.8679 120.1572 117.5679 120.0085 122.1535 119.6866 120.4432 119.8698 120.7851 119.2655 119.9472 118.6551 120.3616 120.9807 121.197 118.9698 119.8332 118.9261 119.5895 121.4838 120.6993 118.9814 120.3189 119.3601 120.0552 120.5801 120.7907 118.8769 120.3323 124.5446 125.1453 110.3067 120.6276 119.4947 119.8776 120.4064 119.6334 119.959 111.0261 108.397 109.7611 110.2305 107.5044 109.9196 120.3389 120.1222 119.5389 120.1872 120.2219 119.5908 111.5785 110.8618 111.5346 107.1584 108.0406 107.4604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 16 16 19 19 6 6 19 19 6 6 6 16 16 16 8 8 13 13 5 5 13 13 5 5 8 8 4 4 15 15 4 4 11 11 3 3 14 14 3 3 9 9 2 2 12 12 2 2 8 8 6 6 24 24 9 9 22 22 9 9 9 17 17 17 5 5 25 25 4 4 27 27 6 6 28 28 5 5 29 29 10 10 30 30 13 13 35 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 7 7 16 16 6 6 6 6 16 16 16 16 19 19 19 19 19 19 5 5 5 5 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 9 9 9 9 14 14 14 14 8 8 8 8 12 12 12 12 10 10 10 10 17 17 17 17 22 22 22 22 22 22 12 12 12 12 20 20 20 20 18 18 18 18 21 21 21 21 18 18 18 18 21 21 21 8 12 1 3 9 14 9 14 1 2 1 2 32 33 34 32 33 34 11 15 11 15 7 23 7 23 20 27 20 27 12 25 12 25 21 29 21 29 10 24 10 24 18 28 18 28 4 23 4 23 11 26 11 26 17 22 17 22 18 30 18 30 37 38 39 37 38 39 7 26 7 26 21 35 21 35 17 31 17 31 20 36 20 36 14 31 14 31 15 36 15 -122.3361 63.5041 10.7086 -169.9426 -58.0728 124.8798 123.5591 -53.4883 -179.7468 0.9091 -1.3768 179.2791 113.0773 -8.1386 -128.2052 -65.3929 173.3912 53.3246 0.3383 -179.7861 -179.8842 -0.0086 0.0303 179.7822 -179.7404 0.0115 -0.091 -179.8625 179.6799 -0.0916 -0.2985 179.7342 179.83 -0.1373 0.0766 179.9567 179.948 -0.1718 -177.9375 2.6048 -0.928 179.6143 177.2689 -3.5114 0.1987 179.4184 -174.4834 5.7633 -0.4574 179.7894 174.3845 -5.8884 0.5005 -179.7725 1.0966 -178.326 -179.4494 1.128 -0.5568 179.466 178.8621 -1.1151 -39.6527 79.7029 -160.5892 140.9383 -99.7061 20.0017 -0.1099 -179.8315 179.8572 0.1355 0.1236 -179.8058 179.892 -0.0373 0.3371 179.9303 -178.8784 0.7148 -0.0462 179.8852 -179.9246 0.0068 -0.1548 -179.7467 179.8223 0.2305 -0.0547 -179.9866 179.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.27439999999984 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22735 0.97766 1.00871 1.07102 0.86740 1.80462 1.79198 1.79963 0.21056 0.21275 0.21160 0.77046 0.60545 0.70214 0.79307 0.40817 0.71439 1.13220 0.85946 0.93528 0.88685 0.99310 1.28043 1.20354 0.15480 0.39859 0.38045 1.15916 0.83105 0.81506 0.73182 1.13052 0.95697 0.99338 0.33323 0.05919 0.11954 1.17428 0.81377 0.76022 0.38019 0.90310 0.87642 0.86937 -0.06123 -0.03854 -0.10772 1.17426 0.81379 0.75912 0.38803 0.90826 0.87600 0.87176 -0.03592 -0.04861 -0.11510 1.17434 0.81391 0.76999 0.25067 0.83095 0.80019 0.97936 0.20036 -0.11558 -0.22301 1.17436 0.81393 0.77681 0.26105 0.78620 0.91280 0.87714 0.00682 -0.04087 0.01555 1.17427 0.81395 0.74580 0.56588 0.90197 0.86392 0.88865 0.15987 0.23006 0.23729 1.17425 0.81392 0.74879 0.54188 0.79496 0.93451 0.94282 0.22541 0.09698 0.22582 1.17437 0.81395 0.76121 0.35698 0.75122 0.92618 0.92238 0.20499 -0.23998 -0.16313 1.17435 0.81396 0.75242 0.54933 0.89206 0.86585 0.87007 0.14204 0.14330 0.21670 1.17429 0.81401 0.74910 0.53781 0.90993 0.88005 0.86484 0.12429 0.20380 0.14853 1.17434 0.81400 0.75285 0.53479 0.89464 0.86637 0.87300 0.12278 0.16854 0.22221 1.17425 0.81404 0.74813 0.53230 0.79752 0.93854 0.93643 0.24756 0.06579 0.13670 1.17435 0.81399 0.75363 0.53521 0.89114 0.86958 0.86982 0.10054 0.19649 0.21829 1.17460 0.81402 0.77729 0.54479 0.78408 0.87475 0.80328 0.21532 0.14080 0.22839 1.17434 0.81403 0.75161 0.54255 0.77770 0.94264 0.91891 0.24493 0.21168 0.07457 1.17438 0.81407 0.75553 0.52126 0.75104 0.92675 0.94543 0.23678 -0.00106 0.10564 1.17421 0.81433 0.73646 0.70941 0.93172 0.94429 0.83199 0.17635 0.21770 0.11734 1.17437 0.81411 0.75528 0.51395 0.89776 0.87128 0.85877 0.09481 0.17926 0.09009 1.17436 0.81412 0.75422 0.51359 0.90798 0.86094 0.86247 0.17272 0.08181 0.10905 1.17414 0.81429 0.72541 0.71925 0.93228 0.92270 0.90310 0.23048 0.21466 0.18190 0.51505 0.23270 0.51593 0.20216 0.51940 0.23953 0.51727 0.22562 0.52016 0.23799 0.51978 0.22721 0.52035 0.23636 0.52011 0.23663 0.52068 0.24693 0.51594 0.25205 0.51356 0.23772 0.50836 0.21622 0.52060 0.24544 0.52056 0.24584 0.51315 0.25523 0.51173 0.24995 0.51425 0.25972 0.2815 3.3920 -3.5416 4.9120 -131.3794 -136.1725 -128.8265 -3.6409 4.0606 15.9872 0.7467 -4.0463 3.2996 -3.6409 4.0606 15.9872 118.7069 123.3823 -43.4882 37.1993 48.8179 -43.3487 14.7378 35.5307 -36.5692 -8.2199 -5757.9297 -3114.3481 -1186.3922 -59.9136 -10.8352 -307.5972 128.1496 95.4616 68.3133 -1508.1216 -1126.7471 -708.0225 125.8547 82.7290 -91.0789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.27439999999984 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758654 0.000000 2.742476 2.286463 0.000000 5.047986 3.731278 5.962027 0.000000 5.213759 4.253436 6.418039 1.449936 0.000000 4.103215 2.683946 1.453383 6.313983 6.880216 0.000000 3.116508 1.429260 3.626113 2.441351 2.827742 4.092027 0.000000 4.072338 2.410800 4.616949 1.433817 2.485986 4.936741 1.389564 0.000000 4.800793 2.875444 2.494003 6.025564 6.843831 1.413317 4.169654 4.633753 0.000000 6.190652 4.059603 3.793405 6.859824 7.710083 2.460167 5.223551 5.556607 1.416313 0.000000 4.463658 3.736000 5.687615 2.485301 1.435413 6.241930 2.430109 2.841726 6.485223 7.421810 0.000000 3.372029 2.474436 4.311751 2.859810 2.464651 4.894286 1.427850 2.466063 5.257420 6.272005 1.393515 0.000000 6.234468 4.916620 7.106295 1.434058 2.484773 7.371957 3.764728 2.507275 6.869575 7.583896 3.790175 4.293545 0.000000 5.086353 3.796884 2.470774 7.379148 7.791717 1.416044 5.112107 6.073062 2.452237 2.849676 7.005535 5.664358 8.495949 0.000000 6.495653 5.686139 7.845188 2.484391 1.433451 8.304698 4.260938 3.789538 8.234481 9.042598 2.509964 3.782672 2.839777 9.188471 0.000000 1.705855 1.406705 1.379275 4.777924 5.168169 2.501999 2.463629 3.515016 3.166024 4.524233 4.465969 3.136415 5.975944 3.595724 6.580743 0.000000 6.871185 4.858057 4.272838 7.848110 8.529651 2.820281 6.048988 6.582250 2.438427 1.418745 8.069135 6.882635 8.679017 2.450370 9.857756 5.197809 0.000000 6.405822 4.752175 3.761899 8.078681 8.566863 2.440269 6.002133 6.805054 2.817828 2.459899 7.883125 6.616934 9.088510 1.410892 9.924907 4.825000 1.412788 0.000000 3.056563 3.671200 1.483121 7.220132 7.597085 2.517436 4.899612 5.915368 3.634859 4.822404 6.775859 5.417657 8.369326 3.057889 8.998573 2.452839 5.110256 4.383962 0.000000 7.305516 6.165031 8.381631 2.460538 2.850765 8.681942 4.901762 3.780165 8.225800 8.907497 4.285894 5.131439 1.397126 9.756614 2.452089 7.197300 9.957071 10.344384 9.622115 0.000000 7.420569 6.491100 8.708581 2.852352 2.461146 9.097505 5.103569 4.285930 8.835805 9.569940 3.783168 4.925790 2.453930 10.068942 1.397152 7.459642 10.496341 10.725682 9.905358 1.431543 0.000000 7.174838 4.905961 5.040637 7.030525 8.063987 3.850587 5.857541 5.836513 2.547211 1.519028 8.035300 7.039998 7.482409 4.368529 9.302169 5.569881 2.557142 3.855990 6.109552 8.781122 9.618589 0.000000 4.407946 2.617921 4.596581 2.201111 3.484661 4.775688 2.155116 1.094729 4.200554 5.064231 3.936215 3.452365 2.760220 6.015328 4.680681 3.681816 6.242845 6.648344 5.897665 4.150608 4.943739 5.144226 0.000000 4.497541 2.637067 2.711221 5.416826 6.386505 2.169829 3.794178 4.012408 1.094601 2.179889 6.204363 5.059732 6.143702 3.438566 7.755888 3.013863 3.434665 3.912356 3.879924 7.529727 8.246671 2.754552 3.408640 0.000000 5.053760 4.628000 6.397486 3.475702 2.187647 6.993481 3.428708 3.937782 7.369905 8.290567 1.096057 2.159372 4.668424 7.622313 2.739273 5.214932 8.821883 8.518559 7.379185 4.924769 4.130223 8.980040 5.032254 7.172862 0.000000 3.185654 2.700048 4.019177 3.952526 3.463900 4.676779 2.185192 3.442765 5.319174 6.348949 2.174369 1.093118 5.386428 5.246464 4.680781 2.998519 6.770931 6.286312 4.964630 6.203670 5.909135 7.314348 4.334499 5.305211 2.509737 0.000000 6.471962 5.033486 7.109353 2.186938 3.475635 7.281111 4.116922 2.735546 6.599097 7.243853 4.668431 4.933689 1.096523 8.471729 3.936298 6.089966 8.438845 8.987980 8.374371 2.168190 3.451130 6.965483 2.532877 5.779910 5.623762 6.005796 0.000000 5.032783 4.224956 2.686876 7.836471 8.079551 2.181470 5.465340 6.584520 3.444310 3.944972 7.132118 5.782983 9.050872 1.095402 9.459550 3.780056 3.445493 2.182438 2.888135 10.263291 10.448377 5.463701 6.665310 4.340766 7.621312 5.173972 9.127614 0.000000 6.911364 6.307104 8.372577 3.474627 2.185314 8.882731 4.898464 4.667429 8.947631 9.768720 2.737103 4.125139 3.936384 9.666570 1.096609 7.108433 10.483493 10.437016 9.459135 3.449994 2.168428 10.130324 5.633228 8.549966 2.508300 4.843962 5.032905 9.832930 0.000000 7.957389 5.854780 5.369066 8.623308 9.324764 3.916610 6.972270 7.417065 3.432862 2.178621 8.920789 7.795763 9.370954 3.441351 10.604735 6.275725 1.096335 2.177401 6.171754 10.616981 11.187433 2.762540 7.041389 4.343254 9.662586 7.710812 9.090010 4.348872 11.236952 0.000000 7.234332 5.696171 4.640493 8.990109 9.381828 3.433125 6.897284 7.762847 3.913376 3.450446 8.617423 7.373301 10.033107 2.172415 10.711878 5.721536 2.177628 1.095551 5.084895 11.251639 11.563558 4.733157 7.669267 5.007905 9.163666 6.941861 9.977561 2.509907 11.156437 2.506026 0.000000 3.057474 4.070939 2.143800 7.509899 7.680710 3.211264 5.141943 6.307194 4.484099 5.631840 6.696254 5.368922 8.755816 3.455538 9.040752 2.806686 5.759763 4.834177 1.104753 9.931282 10.060283 6.992547 6.465992 4.795099 7.149831 4.726449 8.888741 2.942871 9.379356 6.807567 5.379929 0.000000 4.143421 4.391059 2.107145 8.045258 8.492403 2.529878 5.724152 6.688323 3.598675 4.561377 7.693416 6.312470 9.152306 2.741339 9.911401 3.351606 4.665588 3.895819 1.100209 10.445075 10.789689 5.882281 6.566681 4.033392 8.312135 5.854610 9.081999 2.602650 10.397221 5.659226 4.510189 1.808741 0.000000 2.849156 4.008705 2.126910 7.277038 7.726380 3.289233 5.123080 5.998155 4.142379 5.409819 7.012937 5.723670 8.341975 4.053767 9.098495 2.703697 5.892415 5.324551 1.103408 9.590974 9.932793 6.540711 5.907927 4.119872 7.655364 5.387939 8.294220 3.980492 9.599893 6.950171 6.083134 1.780810 1.804211 0.000000 8.236739 7.077671 9.267884 3.454376 3.946238 9.521039 5.880727 4.669262 8.954459 9.567171 5.381427 6.202855 2.165282 10.627807 3.438090 8.116834 10.669289 11.156068 10.510543 1.095546 2.189965 9.290185 4.858572 8.204804 6.002528 7.281763 2.500459 11.190331 4.347421 11.277962 12.081652 10.877835 11.306030 10.434698 0.000000 8.415214 7.571721 9.782334 3.947764 3.455236 10.178836 6.174362 5.381398 9.921705 10.630268 4.672995 5.902628 3.439692 11.126822 2.166321 8.522147 11.540299 11.770475 10.962343 2.190482 1.095489 10.646199 6.021871 9.336166 4.837308 6.837905 4.348059 11.486490 2.502370 12.206854 12.587296 11.083647 11.860110 10.981439 2.512619 0.000000 7.079271 5.036956 5.123600 7.037007 8.187994 4.136157 5.977778 5.822303 2.755265 2.182217 8.257471 7.273707 7.380913 4.888745 9.422901 5.597296 3.395205 4.585024 6.106892 8.710956 9.653521 1.104686 4.985247 2.592654 9.258687 7.619525 6.749103 5.965722 10.312104 3.698493 5.524465 7.083265 5.908098 6.356292 9.156573 10.687123 0.000000 7.285313 4.786154 5.403024 6.391423 7.431782 4.289633 5.506814 5.332843 3.004050 2.175081 7.520150 6.664315 6.754780 4.862474 8.589852 5.696193 3.156370 4.399315 6.635417 7.992703 8.836725 1.107128 4.669961 3.063094 8.467837 7.051262 6.251566 5.932583 9.431969 3.316633 5.257939 7.452687 6.555394 7.075401 8.470105 9.831704 1.779799 0.000000 8.189431 5.942996 5.914718 8.063821 9.078786 4.627354 6.910666 6.904905 3.447313 2.180919 9.038308 8.046414 8.476362 4.889139 10.291561 6.563261 2.689380 4.091516 6.879448 9.743357 10.588596 1.103703 6.220960 3.791127 9.955842 8.274793 7.938694 5.966890 11.107180 2.456474 4.785440 7.751751 6.512916 7.356304 10.213883 11.596250 1.787085 1.782462 0.000000 0.4346658 0.1370272 0.1152851 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 14535 NPrTT= 73665 LenC2= 12271 LenP2D= 38165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1260.64830904540 -1260.41096445630 0.237344589099 -1259.19385271062 1.217111745677 -1260.89050295101 -1.696650240384 -1260.96752849163 -0.077025540621 -1260.98673885950 -0.019210367874 -1261.00059354962 -0.013854690124 -1261.00142879271 -0.000835243084 -1261.00146949648 -0.000040703770 -1261.00148866143 -0.000019164950 -1261.00163613170 -0.000147470272 -1261.00163523073 0.000000900966 -1261.00163686191 -0.000001631176 -1261.00163699552 -0.000000133609 -1261.00163707695 -0.000000081434 -1261.00163708901 -0.000000012060 -1261.00163708947 -0.000000000453 -1261.00163708949 -0.000000000021 -1261.00163708946 0.000000000025 -1261.00163709 19 1.256840709732e+03 -6.610431967388e+03 2.263882746998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846699. IVT= 229276 IEndB= 229276 NGot= 2818572288 MDV= 2224821182 LenX= 2224821182 LenY= 2224752097 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10732291e-01 1.33450100e+00 -1.39337293e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007014808 -0.009930448 -0.001086957 -0.040277930 0.002656997 0.022808291 0.011080735 -0.007053855 0.014712202 -0.006176821 0.001724678 0.009678843 0.006152610 -0.006142166 -0.011012126 0.005627181 -0.058430164 0.003593115 0.016679843 0.022202291 -0.007318044 -0.019584430 -0.003604665 0.012555763 -0.003777366 0.020072426 0.021499457 -0.000999444 0.007336358 0.009879678 -0.016580099 -0.013780747 -0.001398793 0.015738449 -0.015863434 -0.028325837 0.015146320 0.017208335 0.005922035 0.001861004 0.019555260 -0.032047300 0.019780653 0.006523733 -0.008147182 0.004612466 0.002357813 -0.005503882 0.001613890 0.009574491 -0.009284370 -0.000095433 0.005811472 -0.008505593 -0.003412035 -0.004976748 0.002138937 -0.009514928 0.013729022 0.019974039 0.007848317 -0.015132976 -0.020673213 -0.003868848 0.004997145 0.005792001 -0.001941690 0.002612929 0.003291660 0.000405059 -0.005179195 0.002899742 0.003243575 -0.002171857 -0.003981357 -0.005957873 -0.004466261 0.000883271 -0.003615744 0.001736472 0.004576548 -0.000043462 -0.006516026 -0.002172197 -0.000266300 -0.004517138 -0.004209389 -0.000104302 0.006181819 0.001766135 0.000263011 0.002508300 -0.005779954 0.002915911 0.001249791 -0.008682552 -0.002990648 0.003049960 -0.003120799 -0.000364823 -0.004090176 0.007646586 0.003399011 0.004886884 0.002432361 0.005583154 0.000854483 -0.003080601 -0.001466907 -0.002192304 0.006579494 0.005660356 0.001444301 0.006129094 0.000442346 0.005773200 -0.000429107 0.058430164 0.011605997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.03382640051 -1261.03523230338 -0.001405902869 -1261.03523029906 0.000002004315 -1261.03527122465 -0.000040925586 -1261.03527120403 0.000000020624 -1261.03527141796 -0.000000213932 -1261.03527198697 -0.000000569007 -1261.03527202564 -0.000000038673 -1261.03527202659 -0.000000000949 -1261.03527202676 -0.000000000177 -1261.03527202677 -0.000000000011 -1261.03527203 11 1.255547475209e+03 -6.448050743101e+03 2.183743635138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846699. IVT= 229276 IEndB= 229276 NGot= 2818572288 MDV= 2224821182 LenX= 2224821182 LenY= 2224752097 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.034222 -18.814209 -14.057762 -10.026224 -9.970591 -9.957372 -9.933315 -9.924781 -9.920953 -9.918045 -9.915416 -9.914934 -9.911765 -9.910923 -9.910223 -9.910211 -9.909829 -9.908295 -9.907641 -9.907423 -9.907197 -9.897852 -7.636303 -5.660197 -5.652440 -5.646980 -1.001349 -0.890761 -0.797306 -0.785664 -0.749779 -0.715650 -0.705475 -0.696140 -0.686073 -0.667760 -0.652839 -0.639730 -0.627812 -0.581870 -0.567867 -0.563816 -0.541816 -0.541355 -0.515795 -0.492065 -0.465319 -0.458487 -0.453196 -0.433894 -0.430716 -0.423670 -0.404512 -0.400944 -0.396425 -0.391462 -0.382328 -0.378038 -0.376000 -0.374601 -0.368223 -0.367502 -0.351555 -0.348039 -0.347182 -0.334549 -0.327722 -0.322774 -0.312607 -0.310523 -0.306207 -0.295704 -0.283211 -0.259606 -0.253809 -0.230351 -0.226269 -0.217557 -0.195666 -0.193006 -0.179245 -0.071343 -0.060418 -0.044451 -0.043876 -0.028785 -0.011346 0.045180 0.058367 0.070727 0.074205 0.087728 0.094494 0.098543 0.105224 0.107096 0.115898 0.120178 0.124466 0.128172 0.131582 0.132079 0.136722 0.143045 0.144964 0.152296 0.161299 0.162866 0.168964 0.176427 0.183902 0.186509 0.190247 0.200833 0.216593 0.217554 0.226060 0.234389 0.238059 0.239009 0.245153 0.247148 0.256811 0.261846 0.263058 0.268529 0.275830 0.287578 0.291087 0.297367 0.301148 0.310048 0.315880 0.317094 0.332343 0.334518 0.340460 0.344252 0.352150 0.354074 0.357346 0.359886 0.369178 0.369806 0.372377 0.374911 0.384841 0.387291 0.390772 0.395511 0.400093 0.404527 0.406609 0.409103 0.412589 0.415568 0.418099 0.426675 0.435675 0.440188 0.443107 0.451340 0.454844 0.459741 0.471031 0.484825 0.487923 0.498183 0.501184 0.517065 0.529898 0.541661 0.546145 0.564802 0.576452 0.593202 0.607280 0.613449 0.615131 0.624471 0.630980 0.638986 0.645591 0.656718 0.670266 0.685855 0.699351 0.715250 0.720964 0.739607 0.756358 0.766195 0.772912 0.777902 0.814916 0.838894 0.875132 0.879595 0.892279 0.897250 0.903087 0.926626 0.931453 0.950361 0.963108 0.972920 0.980635 0.988542 0.998410 1.019814 1.037469 1.039105 1.056493 1.062992 1.077956 1.080523 1.088413 1.097975 1.105849 1.138109 1.152383 1.166849 1.176162 1.211715 1.225715 1.245852 1.256259 1.290144 1.322639 1.338552 1.362425 1.431638 1.444604 1.466340 1.494263 1.758201 5.155658 5.205836 5.221707 7.444230 22.261829 22.303211 22.404234 22.460134 22.535671 22.545775 22.551188 22.557041 22.568422 22.582075 22.620695 22.651382 22.674048 22.686203 22.691349 22.731239 22.759040 22.777058 22.786843 31.513081 41.543891 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22736 0.97759 1.00889 1.06904 0.85426 1.80719 1.78994 1.79882 0.20999 0.21328 0.21221 0.80578 0.57818 0.68357 0.85103 0.34619 0.79484 1.13229 0.85940 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0.92371 0.87610 0.20240 0.11383 0.15261 1.17438 0.81403 0.75346 0.54648 0.91371 0.79770 0.90047 0.07109 0.23673 0.20046 1.17461 0.81413 0.78454 0.49061 0.81297 0.87553 0.77977 0.20404 0.11628 0.24374 1.17440 0.81407 0.75202 0.56105 0.81276 0.92523 0.87236 0.20139 0.20077 0.11199 1.17441 0.81414 0.75581 0.51936 0.81007 0.90434 0.89095 0.21375 -0.02923 0.14744 1.17428 0.81433 0.73674 0.70791 0.84452 0.86773 0.96947 0.14291 0.13577 0.23570 1.17441 0.81415 0.75471 0.52958 0.92584 0.79075 0.88739 0.03306 0.21128 0.12082 1.17441 0.81416 0.75435 0.53079 0.94028 0.78917 0.87566 0.14994 0.18536 0.02726 1.17419 0.81432 0.72336 0.73352 0.92746 0.90251 0.90260 0.23591 0.19726 0.20039 0.51181 0.23460 0.51394 0.23586 0.51507 0.24713 0.51189 0.22656 0.51605 0.24596 0.51441 0.23976 0.51586 0.24450 0.51588 0.24850 0.51572 0.25626 0.50839 0.23858 0.51223 0.25610 0.50589 0.22638 0.51607 0.25587 0.51599 0.25597 0.50948 0.26171 0.50646 0.25293 0.51058 0.26581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.030815 -0.285653 -0.163334 0.401719 0.383160 0.472778 0.430212 -0.582397 -0.479406 0.476862 -0.395444 -0.329309 -0.413695 -0.382097 -0.408494 -0.296219 -0.426043 -0.201037 -0.629355 -0.241983 -0.241377 -0.811521 0.253598 0.250206 0.237798 0.261554 0.237991 0.245831 0.239644 0.235617 0.228020 0.253026 0.231671 0.267735 0.228057 0.228037 0.228806 0.240612 0.223612 0.00000 -6.33710689e-01 1.17772707e+00 -1.69289678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6107 2.9935 -0.4303 3.4264 -112.7328 -139.9177 -125.7006 -2.1216 4.1065 8.5953 13.3842 -13.8007 0.4164 -2.1216 4.1065 8.5953 34.1938 104.9383 56.0834 -45.9192 4.4698 -8.2210 -5.0319 14.1325 16.9033 22.3442 -8363.5492 -2770.5373 -964.2810 619.9397 -283.9106 495.9781 -152.4094 -405.5592 -115.2220 -1904.8603 -1534.9016 -611.7917 24.7733 -150.8460 192.5023 0 -1261.035272 8.905E-9 9.856E-6 9.9508564,-10.2604564,0.3096,-1.5773633,3.0530702,6.3904198 C01 [X(C19H17N1O1S1)] -0.6337107 1.1777271 -0.1692897 @ 0.000003506 -0.000000579 0.000001006 -0.000019657 -0.000002928 0.000000859 -0.000030821 -0.000015866 0.000003387 0.000009766 0.000002427 -0.000000162 0.000004054 0.000005175 0.000003442 0.000023543 0.000010644 0.000003790 0.000019092 0.000001766 0.000002654 -0.000011085 0.000003832 -0.000001334 0.000001813 -0.000018595 -0.000002603 -0.000048878 0.000012555 -0.000003952 -0.000004376 0.000004287 -0.000004485 0.000003607 -0.000002971 -0.000002632 -0.000005473 0.000002364 -0.000001665 -0.000007594 0.000004305 -0.000005611 -0.000003600 0.000000365 -0.000002731 0.000021157 0.000004553 0.000004415 0.000005056 0.000001224 0.000010397 0.000008508 -0.000018961 -0.000017813 0.000021689 0.000014105 0.000002211 0.000005138 0.000004585 -0.000004781 0.000001009 0.000009463 0.000003830 -0.000023546 -0.000012341 0.000019744 0.000002341 0.000002222 -0.000000232 -0.000002343 -0.000005946 0.000004702 0.000002414 0.000001929 0.000000819 -0.000000161 0.000000492 0.000001442 0.000000829 0.000005445 -0.000001633 -0.000003955 -0.000005969 0.000003669 0.000002064 0.000005580 -0.000000862 -0.000007960 -0.000007533 0.000005138 -0.000004324 -0.000006148 0.000001404 -0.000000405 -0.000005820 0.000001657 -0.000002773 -0.000006064 0.000002100 0.000001142 -0.000003034 0.000002914 -0.000000282 0.000007764 -0.000001729 0.000000859 0.000006813 -0.000002804 0.000008189 0.000005636 -0.000008633 0.000018058 0.000005557 0.000004478 0.000013401 -0.000010332 -0.000020394 290.27439999999984 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005510 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.27439999999984 0 1 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4244.inp" -scrdir="/scratch/" chk=000005510-Freq.chk nprocshared=12 mem=21GB #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 000005510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000052 0.094735 0.027659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.608040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.7244017223 262 608 262 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.27439999999984 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758654 0.000000 2.742476 2.286463 0.000000 5.047985 3.731278 5.962026 0.000000 5.213759 4.253436 6.418039 1.449936 0.000000 4.103215 2.683946 1.453384 6.313983 6.880217 0.000000 3.116508 1.429260 3.626113 2.441350 2.827742 4.092028 0.000000 4.072338 2.410800 4.616948 1.433817 2.485986 4.936741 1.389564 0.000000 4.800793 2.875444 2.494003 6.025563 6.843831 1.413317 4.169654 4.633753 0.000000 6.190653 4.059604 3.793406 6.859824 7.710084 2.460167 5.223552 5.556607 1.416313 0.000000 4.463657 3.736000 5.687614 2.485301 1.435413 6.241931 2.430108 2.841726 6.485223 7.421811 0.000000 3.372029 2.474436 4.311751 2.859810 2.464651 4.894287 1.427849 2.466063 5.257420 6.272005 1.393515 0.000000 6.234467 4.916619 7.106295 1.434058 2.484772 7.371957 3.764727 2.507274 6.869575 7.583897 3.790174 4.293544 0.000000 5.086353 3.796884 2.470774 7.379147 7.791718 1.416044 5.112107 6.073062 2.452237 2.849676 7.005535 5.664358 8.495949 0.000000 6.495652 5.686138 7.845187 2.484391 1.433450 8.304698 4.260937 3.789537 8.234481 9.042598 2.509963 3.782671 2.839776 9.188470 0.000000 1.705855 1.406706 1.379274 4.777924 5.168170 2.501999 2.463629 3.515016 3.166023 4.524233 4.465969 3.136416 5.975944 3.595723 6.580743 0.000000 6.871185 4.858057 4.272838 7.848110 8.529651 2.820280 6.048988 6.582250 2.438427 1.418746 8.069136 6.882635 8.679017 2.450370 9.857756 5.197808 0.000000 6.405823 4.752176 3.761899 8.078682 8.566864 2.440269 6.002134 6.805055 2.817828 2.459900 7.883125 6.616935 9.088511 1.410892 9.924907 4.825000 1.412788 0.000000 3.056563 3.671199 1.483120 7.220131 7.597085 2.517436 4.899611 5.915368 3.634858 4.822404 6.775858 5.417657 8.369326 3.057889 8.998572 2.452839 5.110255 4.383961 0.000000 7.305516 6.165031 8.381631 2.460538 2.850764 8.681942 4.901762 3.780165 8.225800 8.907498 4.285894 5.131439 1.397126 9.756614 2.452089 7.197301 9.957072 10.344385 9.622115 0.000000 7.420569 6.491100 8.708581 2.852353 2.461146 9.097505 5.103569 4.285930 8.835805 9.569941 3.783168 4.925790 2.453930 10.068942 1.397152 7.459643 10.496342 10.725683 9.905358 1.431542 0.000000 7.174838 4.905961 5.040637 7.030525 8.063987 3.850587 5.857542 5.836513 2.547211 1.519028 8.035300 7.039998 7.482410 4.368528 9.302169 5.569881 2.557142 3.855991 6.109552 8.781122 9.618589 0.000000 4.407946 2.617920 4.596581 2.201110 3.484661 4.775689 2.155116 1.094729 4.200554 5.064231 3.936214 3.452364 2.760220 6.015328 4.680680 3.681816 6.242845 6.648345 5.897665 4.150608 4.943739 5.144227 0.000000 4.497541 2.637067 2.711221 5.416826 6.386505 2.169828 3.794179 4.012408 1.094601 2.179889 6.204362 5.059732 6.143702 3.438566 7.755887 3.013862 3.434665 3.912357 3.879924 7.529728 8.246672 2.754552 3.408641 0.000000 5.053761 4.628000 6.397486 3.475703 2.187647 6.993481 3.428708 3.937782 7.369905 8.290568 1.096057 2.159372 4.668424 7.622314 2.739272 5.214933 8.821883 8.518560 7.379184 4.924769 4.130223 8.980041 5.032254 7.172863 0.000000 3.185654 2.700048 4.019177 3.952526 3.463900 4.676780 2.185192 3.442765 5.319174 6.348949 2.174368 1.093119 5.386428 5.246464 4.680780 2.998519 6.770930 6.286312 4.964630 6.203670 5.909135 7.314348 4.334499 5.305211 2.509737 0.000000 6.471962 5.033486 7.109353 2.186938 3.475635 7.281112 4.116922 2.735546 6.599097 7.243854 4.668430 4.933689 1.096524 8.471730 3.936299 6.089966 8.438846 8.987981 8.374371 2.168191 3.451130 6.965483 2.532877 5.779910 5.623763 6.005796 0.000000 5.032784 4.224957 2.686876 7.836471 8.079551 2.181470 5.465340 6.584520 3.444310 3.944972 7.132118 5.782983 9.050872 1.095402 9.459550 3.780056 3.445492 2.182438 2.888135 10.263291 10.448377 5.463701 6.665310 4.340765 7.621312 5.173972 9.127615 0.000000 6.911364 6.307104 8.372577 3.474627 2.185314 8.882732 4.898464 4.667429 8.947631 9.768721 2.737103 4.125139 3.936384 9.666570 1.096609 7.108434 10.483493 10.437016 9.459134 3.449994 2.168428 10.130324 5.633227 8.549966 2.508299 4.843961 5.032905 9.832930 0.000000 7.957389 5.854780 5.369066 8.623308 9.324764 3.916610 6.972270 7.417065 3.432863 2.178621 8.920789 7.795763 9.370955 3.441351 10.604734 6.275724 1.096335 2.177401 6.171753 10.616981 11.187433 2.762540 7.041389 4.343254 9.662586 7.710812 9.090011 4.348871 11.236952 0.000000 7.234332 5.696171 4.640493 8.990108 9.381828 3.433124 6.897284 7.762848 3.913377 3.450446 8.617423 7.373301 10.033107 2.172416 10.711878 5.721536 2.177627 1.095550 5.084895 11.251639 11.563558 4.733156 7.669267 5.007904 9.163666 6.941861 9.977561 2.509907 11.156437 2.506025 0.000000 3.057474 4.070939 2.143800 7.509898 7.680710 3.211264 5.141943 6.307194 4.484099 5.631840 6.696253 5.368922 8.755816 3.455537 9.040751 2.806686 5.759762 4.834177 1.104753 9.931281 10.060283 6.992547 6.465991 4.795098 7.149831 4.726449 8.888741 2.942871 9.379356 6.807566 5.379928 0.000000 4.143421 4.391058 2.107145 8.045257 8.492402 2.529878 5.724152 6.688323 3.598674 4.561377 7.693415 6.312470 9.152305 2.741338 9.911400 3.351605 4.665587 3.895819 1.100209 10.445075 10.789689 5.882281 6.566680 4.033391 8.312135 5.854610 9.081999 2.602651 10.397220 5.659226 4.510189 1.808741 0.000000 2.849156 4.008705 2.126910 7.277038 7.726380 3.289233 5.123080 5.998155 4.142379 5.409819 7.012936 5.723670 8.341974 4.053767 9.098494 2.703696 5.892415 5.324551 1.103408 9.590974 9.932793 6.540711 5.907927 4.119871 7.655364 5.387938 8.294220 3.980491 9.599893 6.950170 6.083134 1.780809 1.804210 0.000000 8.236739 7.077671 9.267884 3.454377 3.946238 9.521039 5.880728 4.669262 8.954459 9.567172 5.381427 6.202855 2.165283 10.627807 3.438091 8.116834 10.669290 11.156069 10.510543 1.095547 2.189966 9.290186 4.858572 8.204805 6.002528 7.281763 2.500460 11.190331 4.347421 11.277963 12.081652 10.877836 11.306030 10.434698 0.000000 8.415214 7.571721 9.782334 3.947765 3.455236 10.178837 6.174362 5.381399 9.921706 10.630269 4.672995 5.902628 3.439693 11.126823 2.166322 8.522148 11.540299 11.770476 10.962343 2.190483 1.095489 10.646200 6.021871 9.336166 4.837308 6.837905 4.348060 11.486491 2.502369 12.206855 12.587297 11.083647 11.860110 10.981439 2.512620 0.000000 7.079271 5.036956 5.123600 7.037007 8.187994 4.136156 5.977778 5.822303 2.755265 2.182216 8.257471 7.273706 7.380913 4.888745 9.422901 5.597295 3.395205 4.585024 6.106892 8.710956 9.653522 1.104686 4.985247 2.592654 9.258687 7.619525 6.749103 5.965722 10.312104 3.698493 5.524465 7.083265 5.908098 6.356292 9.156573 10.687123 0.000000 7.285313 4.786155 5.403024 6.391423 7.431782 4.289633 5.506815 5.332843 3.004051 2.175081 7.520150 6.664315 6.754781 4.862474 8.589852 5.696193 3.156371 4.399316 6.635417 7.992704 8.836726 1.107128 4.669961 3.063094 8.467838 7.051262 6.251566 5.932583 9.431969 3.316633 5.257939 7.452687 6.555394 7.075401 8.470106 9.831705 1.779798 0.000000 8.189431 5.942996 5.914718 8.063821 9.078787 4.627354 6.910667 6.904905 3.447313 2.180919 9.038309 8.046414 8.476362 4.889139 10.291561 6.563261 2.689380 4.091516 6.879448 9.743358 10.588597 1.103703 6.220960 3.791127 9.955843 8.274793 7.938694 5.966890 11.107181 2.456475 4.785440 7.751751 6.512916 7.356303 10.213884 11.596251 1.787084 1.782462 0.000000 C19H17NOS 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 0 290.27439999999984 AuxInfo=1/0/N:22,19,21,20,18,17,15,13,14,11,12,9,8,10,5,4,6,7,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2;s4s7;s6;s9;s5;s7s11;s4;s6;s5;s1s2s3;s10;s14s17;s3;s13;s15s20;s10;s8;s9;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4346659 0.1370272 0.1152851 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= 14535 NPrTT= 73665 LenC2= 12271 LenP2D= 38165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1260.72380821817 -1260.77686073128 -0.053052513111 -1260.93072713743 -0.153866406146 -1260.16403331651 0.766693820918 -1260.95938753100 -0.795354214492 -1261.03211561212 -0.072728081120 -1261.03504000913 -0.002924397006 -1261.03528309605 -0.000243086923 -1261.03530264042 -0.000019544374 -1261.03531192218 -0.000009281758 -1261.03527364430 0.000038277885 -1261.03527403739 -0.000000393091 -1261.03527396861 0.000000068779 -1261.03527421634 -0.000000247735 -1261.03527422974 -0.000000013399 -1261.03527423029 -0.000000000551 -1261.03527423045 -0.000000000151 -1261.03527423046 -0.000000000012 -1261.03527423 18 1.255547587221e+03 -6.448050797540e+03 2.183743534366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602847131. IVT= 229708 IEndB= 229708 NGot= 2818572288 MDV= 2224820750 LenX= 2224820750 LenY= 2224751665 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629081. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 7.24D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.03D+02 2.38D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.02D+00 8.04D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.86D-04 1.64D-03. 88 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 8.49D-08 1.70D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 7.30D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.11D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.677 -10.500 238.581 20.972 -23.059 166.246 579.298 -10.730 482.739 59.294 -72.935 335.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3165.100S 2017-04-14T03:53:59.000+02:00 -88.03422 -18.81421 -14.05776 -10.02622 -9.97058 -9.95737 -9.93332 -9.92478 -9.92096 -9.91805 -9.91542 -9.91493 -9.91177 -9.91092 -9.91023 -9.91021 -9.90983 -9.90830 -9.90764 -9.90743 -9.90720 -9.89785 -7.63630 -5.66020 -5.65244 -5.64698 -1.00135 -0.89076 -0.79730 -0.78567 -0.74978 -0.71565 -0.70548 -0.69614 -0.68608 -0.66776 -0.65284 -0.63973 -0.62781 -0.58187 -0.56787 -0.56382 -0.54181 -0.54136 -0.51580 -0.49206 -0.46531 -0.45849 -0.45320 -0.43389 -0.43072 -0.42367 -0.40451 -0.40095 -0.39643 -0.39146 -0.38233 -0.37804 -0.37601 -0.37460 -0.36823 -0.36750 -0.35156 -0.34804 -0.34718 -0.33455 -0.32772 -0.32278 -0.31261 -0.31052 -0.30621 -0.29570 -0.28321 -0.25961 -0.25381 -0.23035 -0.22627 -0.21756 -0.19567 -0.19301 -0.17925 -0.07134 -0.06042 -0.04445 -0.04387 -0.02878 -0.01135 0.04518 0.05838 0.07073 0.07421 0.08774 0.09450 0.09855 0.10522 0.10709 0.11590 0.12018 0.12448 0.12817 0.13159 0.13208 0.13671 0.14305 0.14496 0.15230 0.16131 0.16286 0.16896 0.17643 0.18390 0.18651 0.19026 0.20086 0.21656 0.21756 0.22607 0.23438 0.23805 0.23905 0.24515 0.24714 0.25681 0.26184 0.26304 0.26847 0.27583 0.28758 0.29107 0.29741 0.30111 0.31002 0.31588 0.31710 0.33233 0.33452 0.34045 0.34426 0.35212 0.35408 0.35731 0.35989 0.36920 0.36981 0.37238 0.37491 0.38482 0.38728 0.39078 0.39550 0.40010 0.40454 0.40660 0.40912 0.41257 0.41556 0.41811 0.42668 0.43568 0.44020 0.44311 0.45137 0.45487 0.45974 0.47105 0.48488 0.48794 0.49824 0.50121 0.51710 0.52991 0.54168 0.54617 0.56482 0.57647 0.59323 0.60728 0.61346 0.61512 0.62445 0.63098 0.63902 0.64561 0.65669 0.67027 0.68586 0.69934 0.71523 0.72097 0.73960 0.75640 0.76623 0.77293 0.77791 0.81492 0.83887 0.87513 0.87962 0.89228 0.89726 0.90309 0.92663 0.93145 0.95036 0.96309 0.97292 0.98061 0.98856 0.99843 1.01984 1.03747 1.03911 1.05648 1.06298 1.07794 1.08049 1.08841 1.09797 1.10585 1.13809 1.15238 1.16681 1.17617 1.21168 1.22569 1.24585 1.25625 1.29011 1.32268 1.33856 1.36242 1.43162 1.44462 1.46633 1.49431 1.75821 5.15568 5.20586 5.22173 7.44424 22.26183 22.30321 22.40424 22.46013 22.53567 22.54578 22.55119 22.55703 22.56842 22.58207 22.62069 22.65138 22.67405 22.68621 22.69135 22.73124 22.75904 22.77706 22.78684 31.51308 41.54389 191.68818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.030755 -0.285780 -0.163467 0.401698 0.383181 0.472946 0.430574 -0.582488 -0.479315 0.476842 -0.395544 -0.329302 -0.413811 -0.382199 -0.408510 -0.296112 -0.426044 -0.200999 -0.629427 -0.241878 -0.241356 -0.811537 0.253553 0.250153 0.237822 0.261549 0.238013 0.245844 0.239651 0.235619 0.228003 0.253051 0.231670 0.267763 0.228011 0.228029 0.228805 0.240613 0.223624 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 S O N C C C C C C C C C C C C C C C C C C C 0.030755 -0.285780 -0.163467 0.401698 0.383181 0.472946 0.430574 -0.328934 -0.229162 0.476842 -0.157721 -0.067753 -0.175798 -0.136356 -0.168859 -0.296112 -0.190425 0.027004 0.123057 -0.013868 -0.013326 -0.118494 0.00000 8.42564444e-01 9.90296323e-01 3.56118850e-01 3.30677481e+02 -1.05001119e+01 2.38580582e+02 2.09718571e+01 -2.30588244e+01 1.66246394e+02 -6.3272 -0.0011 0.0007 0.0010 0.9858 4.3049 12.5729 23.0481 31.1020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0436 22.9976 31.0872 46.4265 55.3249 60.9278 80.6026 117.2778 141.6600 158.9259 184.9712 190.2121 210.2843 258.0316 279.7425 301.0033 313.8339 324.6173 352.5565 398.0347 417.9159 436.6219 453.3768 477.1539 502.8605 515.8021 516.3316 536.5857 579.3674 591.1925 607.4236 619.9548 645.2245 665.0448 702.1326 717.6773 757.4979 759.2165 773.8947 778.3135 795.5183 818.1287 868.7362 880.3897 889.2076 906.3176 908.3713 916.9736 950.1994 954.3752 971.1058 978.7653 988.9951 991.1069 998.3205 1023.5973 1049.2708 1064.9771 1094.9460 1112.3916 1113.6022 1121.7010 1125.9477 1151.1601 1152.8483 1173.2982 1180.3798 1206.7589 1234.6539 1245.5892 1268.3411 1271.1862 1304.0185 1348.5430 1375.4743 1380.6214 1398.9666 1411.9893 1424.6364 1428.7533 1435.5031 1449.1010 1456.1163 1461.0806 1472.2269 1473.5271 1480.2677 1488.6172 1514.6668 1586.3005 1595.2698 1605.0537 1615.6845 1640.6692 2978.2276 2992.4838 3059.4450 3077.6508 3086.9703 3120.7189 3124.8771 3125.9168 3126.2630 3134.0719 3140.9198 3143.1972 3152.4338 3153.9419 3161.1369 3162.4522 3175.8845 4.4023 4.1710 5.4236 4.4282 1.0771 4.7801 5.2938 1.2275 6.4674 2.8114 3.8349 4.7767 3.0208 6.5604 5.3047 4.2247 4.0702 4.6755 4.0175 3.2511 4.3829 3.2415 3.7111 2.5761 4.9077 5.0821 5.3600 5.5366 5.8344 5.5779 6.0592 6.3109 4.4944 3.9179 2.1291 5.7186 2.6643 1.7370 3.7983 2.5525 1.6076 1.4180 1.4668 4.3657 1.3741 2.3686 1.7106 1.7791 3.8742 1.3936 1.4113 1.3407 5.2477 1.3419 1.5943 2.2824 1.5683 4.0089 1.6097 2.0261 1.4078 1.7748 1.9823 1.6395 1.3691 1.0791 1.0933 2.6371 2.6824 1.5567 3.4643 1.8793 1.3583 1.8571 3.4976 5.2496 1.2289 6.0196 3.3726 2.4408 3.2248 1.1847 1.2950 2.1748 1.5506 1.1021 1.2526 1.4487 3.8013 7.5406 5.9151 5.9443 6.4866 6.9969 1.0381 1.0342 1.0960 1.1010 1.0996 1.0856 1.0995 1.0883 1.0891 1.0896 1.0919 1.0950 1.0927 1.0927 1.0992 1.1004 1.0960 0.0004 0.0013 0.0031 0.0056 0.0019 0.0105 0.0203 0.0099 0.0765 0.0418 0.0773 0.1018 0.0787 0.2574 0.2446 0.2255 0.2362 0.2903 0.2942 0.3035 0.4510 0.3641 0.4494 0.3456 0.7312 0.7966 0.8419 0.9392 1.1539 1.1486 1.3172 1.4291 1.1024 1.0209 0.6184 1.7354 0.9007 0.5899 1.3403 0.9110 0.5994 0.5592 0.6522 1.9937 0.6401 1.1463 0.8316 0.8814 2.0609 0.7479 0.7842 0.7567 3.0242 0.7766 0.9362 1.4090 1.0173 2.6789 1.1371 1.4771 1.0286 1.3157 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