Gaussian 09 GINC-KIMIK2080 CBGUSER 000267542 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.1381999999998 0 1 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30589.inp" -scrdir="/scratch/" chk=000267542.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267542 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 35 35 32 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 34.9688527 34.9688527 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 8 16 9 10 5 6 7 8 20 21 9 11 10 12 13 22 14 15 16 23 17 24 25 26 27 18 28 19 29 18 19 30 31 32 1.8139 1.7277 1.7476 1.7487 1.486 1.42 1.4279 1.5414 1.1187 1.1167 1.4117 1.413 1.4076 1.412 1.511 1.1164 1.3938 1.3948 1.3926 1.0911 1.3944 1.0906 1.0983 1.0994 1.1014 1.3987 1.0933 1.3974 1.0922 1.3956 1.3991 1.0907 1.0883 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 4 8 8 20 4 4 9 4 4 10 1 1 1 5 5 13 3 3 6 3 3 7 6 6 16 7 7 17 8 8 8 25 25 26 9 9 18 10 10 19 2 2 11 12 12 19 14 14 16 15 15 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 5 13 22 13 22 22 6 14 14 7 15 15 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 19 29 29 11 18 18 19 30 30 16 31 31 17 32 32 101.9635 118.204 118.6982 122.7051 110.7707 109.5547 110.2597 110.326 110.417 105.3789 121.7415 119.8326 118.4004 121.6129 119.9068 118.4445 105.6066 108.0277 106.1196 114.0973 111.0167 111.4378 121.0451 117.3375 121.5052 121.2344 117.453 121.2453 118.8585 120.9489 120.1872 120.095 120.2134 119.6901 112.5523 111.5882 111.2129 106.8106 107.2258 107.1486 120.1207 120.3776 119.4989 119.7519 120.3296 119.9176 118.3593 118.7212 122.919 120.7873 119.4234 119.7882 118.1547 120.8466 120.9987 119.6561 120.1061 120.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 1 5 5 5 22 22 22 3 3 6 6 3 3 7 7 6 6 23 23 7 7 24 24 9 9 28 28 10 10 29 29 2 2 11 11 12 12 30 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 14 7 15 8 20 21 8 20 21 9 11 9 11 10 12 10 12 1 13 22 1 13 22 1 13 22 3 14 3 14 16 23 16 23 3 15 3 15 17 24 17 24 25 26 27 25 26 27 25 26 27 18 28 18 28 19 29 19 29 2 18 2 18 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 -27.6524 156.1437 26.9472 -155.9998 78.1346 -43.8008 -159.3382 -94.8704 143.1941 27.6568 -153.291 28.5777 19.4157 -158.7155 152.4663 -29.744 -20.206 157.5836 -172.1748 69.3399 -57.5841 -50.6923 -169.1776 63.8984 65.3896 -53.0958 179.9802 8.1819 -175.7734 -173.661 2.3837 177.1237 -2.0324 -1.0697 179.7743 -6.7289 176.3299 175.4501 -1.491 -177.4386 2.1127 0.4206 179.972 -60.3031 59.77 179.3556 56.7937 176.8668 -63.5476 -176.5008 -56.4277 63.1579 173.9992 -5.3882 -2.1861 178.4265 -175.4113 4.2357 1.6414 -178.7116 179.8285 -0.4283 -1.0089 178.7343 0.4889 -179.8998 -179.0648 0.5466 0.6416 -179.3176 -179.9656 0.0752 -0.6999 179.458 179.6517 -0.1905 -179.5989 0.3602 0.6588 -179.3821 -0.355 179.4869 -179.965 -0.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 11628 NPrTT= 57051 LenC2= 10179 LenP2D= 32152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.46D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00408 0.00626 0.01063 0.01457 0.01710 0.01790 0.01841 0.01936 0.01963 0.02070 0.02094 0.02102 0.02115 0.02125 0.02131 0.02137 0.02141 0.02144 0.02150 0.02156 0.02170 0.02345 0.03878 0.04363 0.05326 0.05520 0.05711 0.05905 0.08943 0.10177 0.12945 0.13750 0.15622 0.15995 0.15998 0.15999 0.16000 0.16008 0.16015 0.16061 0.16103 0.16851 0.18753 0.21655 0.22034 0.22535 0.22739 0.22926 0.23419 0.23561 0.24196 0.24472 0.24942 0.25140 0.25253 0.26283 0.28382 0.29502 0.30473 0.31296 0.31851 0.32115 0.32145 0.32848 0.33553 0.33804 0.33955 0.34412 0.34453 0.34568 0.34741 0.34769 0.34915 0.35032 0.35112 0.39050 0.39763 0.41195 0.41345 0.41635 0.43809 0.44339 0.45118 0.45697 0.46101 0.46592 0.46712 0.48571 0.49604 RFO step: Lambda=-1.43062530D-07. 1 2 3 0.00165186 0.00000193 0.00000000 0.00000478 0.00000465 0.00000465 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 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 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 3.61739 3.44873 3.46727 3.47310 2.79474 2.69721 2.71082 2.92322 2.09352 2.08078 2.69053 2.68663 2.68613 2.68476 2.88270 2.07981 2.66066 2.66158 2.65674 2.06475 2.66795 2.06809 2.08636 2.08314 2.09110 2.67285 2.06850 2.67164 2.06940 2.65730 2.66901 2.06963 2.06472 2.06834 1.69561 2.08010 2.08876 2.08784 1.93629 1.96660 1.89074 1.91861 1.87583 1.87218 2.09782 2.11896 2.06635 2.09721 2.12417 2.06152 1.84037 1.90812 1.80085 1.99586 1.95066 1.95337 2.07484 2.09422 2.11181 2.07531 2.09050 2.11631 2.08392 2.11219 2.08702 2.10611 2.09651 2.08042 1.93885 1.93710 1.90539 1.89524 1.89181 1.89438 2.10657 2.08675 2.08962 2.09497 2.08481 2.10331 2.06446 2.07752 2.14114 2.10320 2.08259 2.09720 2.05572 2.11365 2.11380 2.08319 2.09469 2.10525 -0.66107 2.55280 0.64064 -2.54993 1.11283 -1.04686 -3.11531 -2.27483 1.84867 -0.21978 -2.71170 0.44198 0.67582 -2.45368 2.69073 -0.47685 -0.69802 2.41759 -3.07050 1.11601 -1.12602 -0.88360 -2.98027 1.06088 1.14857 -0.94810 3.09306 0.10804 -3.10658 -3.04528 0.02329 3.14132 0.01109 0.01160 -3.11863 -0.06878 3.12254 3.09788 0.00601 3.12777 -0.03245 -0.03929 3.08367 -1.04552 1.06497 -3.13082 1.01293 3.12342 -1.07237 -3.02960 -0.91911 1.16829 3.02479 -0.09266 -0.04296 3.12277 -3.06098 0.06583 0.03046 -3.12592 3.12587 -0.02829 -0.02693 3.10211 0.03646 -3.12630 -3.08668 0.03374 0.02631 -3.11054 -3.13946 0.00687 -0.03364 3.11883 3.12290 -0.00782 3.13821 -0.00812 0.00927 -3.13706 0.00057 3.13122 -3.11967 0.01097 -0.00003 0.00006 0.00005 0.00005 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00025 0.00011 0.00011 0.00012 0.00010 -0.00009 -0.00004 0.00005 0.00000 -0.00002 -0.00005 0.00000 -0.00005 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 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0.00009 0.00012 0.00006 -0.00009 -0.00015 0.00013 0.00001 0.00027 0.00015 -0.00013 -0.00010 -0.00001 0.00002 0.00016 0.00001 0.00003 -0.00013 0.00000 -0.00002 0.00006 0.00004 -0.00020 -0.00005 -0.00008 0.00007 -0.00026 0.00018 0.00018 0.00016 -0.00028 0.00011 -0.00002 0.00005 0.00004 0.00000 0.00005 -0.00010 0.00000 -0.00015 0.00019 0.00002 -0.00005 -0.00003 0.00005 0.00000 0.00008 0.00006 -0.00006 0.00005 -0.00004 0.00006 0.00001 0.00010 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00015 0.00004 -0.00006 -0.00027 0.00027 0.00010 -0.00025 0.00024 -0.00006 0.00000 0.00002 -0.00002 0.00005 -0.00007 0.00002 0.00006 0.00011 0.00003 -0.00008 -0.00020 0.00009 0.00002 -0.00007 0.00006 -0.00001 -0.00004 0.00005 -0.00002 0.00012 -0.00010 0.00001 0.00008 -0.00008 -0.00018 0.00003 -0.00013 0.00006 0.00008 0.00015 -0.00004 -0.00001 0.00004 -0.00008 -0.00002 0.00010 -0.00011 0.00006 0.00005 -0.00003 -0.00015 0.00019 -0.00003 -0.00006 0.00009 0.00004 -0.00006 0.00002 0.00030 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-0.00010 0.00017 -0.00017 -0.00016 0.00016 0.00013 -0.00023 0.00012 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00015 0.00006 -0.00012 0.00015 -0.00008 0.00000 0.00008 -0.00008 0.00001 0.00008 -0.00006 0.00011 -0.00004 0.00001 0.00004 -0.00005 -0.00013 -0.00002 -0.00012 0.00007 0.00010 0.00011 -0.00005 0.00000 0.00004 -0.00007 -0.00002 0.00009 -0.00013 0.00001 0.00012 -0.00001 -0.00012 0.00013 -0.00007 -0.00002 0.00010 0.00001 -0.00004 0.00004 -0.00014 -0.00007 0.00010 0.00023 -0.00169 -0.00139 -0.00156 -0.00219 -0.00189 -0.00206 0.00010 -0.00020 0.00055 0.00025 -0.00013 -0.00021 -0.00062 -0.00070 0.00255 0.00247 0.00232 0.00248 0.00240 0.00225 0.00241 0.00233 0.00218 -0.00014 -0.00021 0.00016 0.00008 0.00020 0.00000 -0.00010 -0.00030 0.00025 0.00011 0.00032 0.00019 -0.00015 -0.00015 -0.00023 -0.00023 0.00003 0.00001 0.00006 0.00009 0.00006 0.00011 0.00010 0.00008 0.00013 -0.00011 -0.00001 -0.00003 0.00006 -0.00017 -0.00013 -0.00004 0.00001 0.00001 0.00007 0.00020 0.00026 0.00012 0.00001 0.00012 0.00000 -0.00001 0.00010 -0.00010 0.00001 -0.00007 -0.00004 -0.00011 -0.00009 0.00005 -0.00006 -0.00001 -0.00012 0.00003 0.00000 0.00015 0.00012 3.61738 3.44902 3.46757 3.47339 2.79457 2.69722 2.71075 2.92332 2.09356 2.08076 2.69052 2.68654 2.68608 2.68464 2.88284 2.07984 2.66062 2.66154 2.65676 2.06476 2.66801 2.06815 2.08632 2.08314 2.09108 2.67291 2.06851 2.67170 2.06940 2.65726 2.66899 2.06962 2.06470 2.06833 1.69549 2.08000 2.08893 2.08767 1.93613 1.96677 1.89087 1.91838 1.87595 1.87217 2.09779 2.11899 2.06634 2.09722 2.12417 2.06151 1.84036 1.90816 1.80071 1.99592 1.95054 1.95352 2.07476 2.09422 2.11189 2.07523 2.09051 2.11639 2.08386 2.11230 2.08698 2.10611 2.09655 2.08037 1.93872 1.93708 1.90527 1.89531 1.89191 1.89449 2.10653 2.08675 2.08966 2.09490 2.08479 2.10340 2.06433 2.07753 2.14125 2.10319 2.08247 2.09733 2.05565 2.11363 2.11390 2.08320 2.09465 2.10529 -0.66121 2.55272 0.64073 -2.54970 1.11113 -1.04825 -3.11687 -2.27702 1.84678 -0.22183 -2.71159 0.44178 0.67638 -2.45344 2.69060 -0.47706 -0.69864 2.41688 -3.06795 1.11848 -1.12370 -0.88112 -2.97787 1.06313 1.15098 -0.94577 3.09523 0.10790 -3.10680 -3.04512 0.02337 3.14152 0.01109 0.01150 -3.11892 -0.06853 3.12265 3.09820 0.00620 3.12762 -0.03259 -0.03952 3.08344 -1.04549 1.06498 -3.13076 1.01301 3.12348 -1.07226 -3.02950 -0.91903 1.16842 3.02469 -0.09268 -0.04299 3.12283 -3.06115 0.06570 0.03043 -3.12591 3.12588 -0.02822 -0.02672 3.10237 0.03658 -3.12630 -3.08656 0.03375 0.02630 -3.11045 -3.13956 0.00688 -0.03372 3.11878 3.12278 -0.00790 3.13826 -0.00818 0.00926 -3.13718 0.00060 3.13122 -3.11952 0.01110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.008794 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.466903e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 8 16 9 10 5 6 7 8 20 21 9 11 10 12 13 22 14 15 16 23 17 24 25 26 27 18 28 19 29 18 19 30 31 32 1.9142 1.825 1.8348 1.8379 1.4789 1.4273 1.4345 1.5469 1.1078 1.1011 1.4238 1.4217 1.4214 1.4207 1.5255 1.1006 1.408 1.4084 1.4059 1.0926 1.4118 1.0944 1.1041 1.1024 1.1066 1.4144 1.0946 1.4138 1.0951 1.4062 1.4124 1.0952 1.0926 1.0945 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 4 4 4 8 8 20 4 4 9 4 4 10 1 1 1 5 5 13 3 3 6 3 3 7 6 6 16 7 7 17 8 8 8 25 25 26 9 9 18 10 10 19 2 2 11 12 12 19 14 14 16 15 15 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 5 13 22 13 22 22 6 14 14 7 15 15 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 19 29 29 11 18 18 19 30 30 16 31 31 17 32 32 97.1512 119.1807 119.6773 119.6244 110.9413 112.6781 108.3315 109.9281 107.477 107.268 120.196 121.4072 118.3933 120.1612 121.706 118.1166 105.4453 109.3273 103.1814 114.3543 111.7646 111.9197 118.8796 119.9899 120.9981 118.9066 119.7768 121.2556 119.3998 121.0198 119.5773 120.671 120.1213 119.1993 111.0879 110.9879 109.1708 108.5893 108.3927 108.5398 120.6977 119.5618 119.7262 120.0331 119.4506 120.5109 118.2847 119.0333 122.6782 120.5045 119.3237 120.1606 117.7842 121.1032 121.112 119.3579 120.0171 120.622 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 1 5 5 5 22 22 22 3 3 6 6 3 3 7 7 6 6 23 23 7 7 24 24 9 9 28 28 10 10 29 29 2 2 11 11 12 12 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 14 7 15 8 20 21 8 20 21 9 11 9 11 10 12 10 12 1 13 22 1 13 22 1 13 22 3 14 3 14 16 23 16 23 3 15 3 15 17 24 17 24 25 26 27 25 26 27 25 26 27 18 28 18 28 19 29 19 29 2 18 2 18 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 -37.8765 146.2646 36.7057 -146.1002 63.7602 -59.9807 -178.494 -130.338 105.9211 -12.5922 -155.3688 25.3236 38.7219 -140.5857 154.1677 -27.3213 -39.9935 138.5175 -175.9266 63.9427 -64.516 -50.6265 -170.7571 60.7842 65.8085 -54.3222 177.2191 6.1902 -177.9941 -174.4815 1.3341 179.9843 0.6356 0.6646 -178.6841 -3.9407 178.9083 177.4956 0.3446 179.2082 -1.859 -2.2514 176.6814 -59.904 61.0184 -179.3827 58.0364 178.9588 -61.4423 -173.5833 -52.6609 66.9379 173.3079 -5.3091 -2.4617 178.9213 -175.3811 3.7716 1.7455 -179.1018 179.0991 -1.6207 -1.5427 177.7375 2.0889 -179.1241 -176.8536 1.9334 1.5074 -178.221 -179.8778 0.3937 -1.9276 178.6956 178.9288 -0.4479 179.8064 -0.4652 0.5314 -179.7402 0.0328 179.4057 -178.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.1381999999998 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396645 0.000000 6.568039 6.225831 0.000000 4.040697 5.133833 3.079617 0.000000 2.677796 5.341228 4.449828 1.485998 0.000000 4.715180 3.998584 2.755258 1.419980 2.493800 0.000000 4.947390 6.414072 2.755356 1.427877 2.506950 2.499243 0.000000 1.813933 5.776969 4.765121 2.491701 1.541376 3.195536 3.367682 0.000000 5.898945 4.484432 1.747605 2.473505 3.764688 1.411657 2.961964 4.239415 0.000000 6.091427 6.889166 1.748654 2.475360 3.767959 2.962873 1.407640 4.370657 2.716403 0.000000 4.669753 2.685166 4.049242 2.451384 2.894822 1.413023 3.750788 3.561440 2.426292 4.359555 0.000000 5.123139 7.463526 4.049688 2.458283 2.919486 3.746309 1.412025 3.866576 4.353909 2.422541 4.824073 0.000000 2.696268 7.108924 4.719385 3.113088 2.561388 4.019021 3.382043 1.510983 4.748785 4.160317 4.752858 3.689283 0.000000 6.856282 3.985093 2.689639 3.750741 4.916324 2.447858 4.336901 5.313425 1.393835 3.987127 2.813101 5.711555 5.943623 0.000000 7.168386 8.222428 2.692967 3.753233 4.921247 4.339260 2.442063 5.512024 3.988137 1.394784 5.720665 2.804286 5.042745 5.138086 0.000000 5.819415 1.727728 4.499490 3.714658 4.272314 2.415670 4.888717 4.767686 2.756769 5.219737 1.392601 6.063517 5.920983 2.397057 6.550139 0.000000 6.354007 8.709688 4.527479 3.733770 4.297414 4.902353 2.431601 5.107433 5.236444 2.781879 6.079575 1.394386 4.641533 6.563142 2.417634 7.239160 0.000000 6.832784 2.692575 4.001165 4.252733 5.136545 2.833797 5.158737 5.547081 2.419848 5.106652 2.449341 6.467220 6.464872 1.398665 6.340998 1.395557 7.478442 0.000000 7.281382 9.051594 4.001326 4.245609 5.135610 5.149055 2.818630 5.820713 5.097902 2.415102 6.463712 2.428744 5.246669 6.330593 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3.435753 7.440305 3.446102 7.223755 7.225260 2.178285 8.383674 2.183493 8.322892 1.094519 6.831721 5.817074 8.056273 7.816438 4.340494 6.874253 8.249999 6.658363 7.422668 2.517304 2.520180 9.244804 0.000000 0.3112631 0.2252923 0.1549556 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= 228 228 228 229 229 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 57051 LenC2= 10158 LenP2D= 31907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.84D-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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1950.86172385206 -1950.92271181968 -0.060987967616 -1951.11897485234 -0.196263032664 -1951.09473625946 0.024238592880 -1951.19612993066 -0.101393671193 -1951.20180174806 -0.005671817400 -1951.20221647681 -0.000414728758 -1951.20233619312 -0.000119716307 -1951.20233880782 -0.000002614697 -1951.20254626031 -0.000207452491 -1951.20254800586 -0.000001745546 -1951.20254663914 0.000001366714 -1951.20254883205 -0.000002192909 -1951.20254885150 -0.000000019445 -1951.20254885225 -0.000000000755 -1951.20254885235 -0.000000000098 -1951.20254885243 -0.000000000077 -1951.20254885234 0.000000000088 -1951.20254885 18 1.945301878602e+03 -8.130807442328e+03 2.470140873431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67429368e-01 2.46593239e-01 9.90763580e-02 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 17 17 16 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 0.012955458 -0.033494414 -0.005874802 0.039836130 -0.012533824 -0.018001702 -0.005450514 0.029004623 0.040344545 -0.002209949 -0.009396923 0.007223201 0.002301778 0.005326852 -0.014293868 -0.000312783 -0.007872564 -0.006476195 0.005330988 -0.008322469 -0.007844855 0.001345319 0.023018962 0.002610543 0.011668544 -0.005269054 -0.011107634 -0.010735795 -0.008389328 -0.011461703 -0.006809469 -0.001835127 0.000237403 0.004238621 -0.001786460 -0.001835672 -0.009236791 0.004358143 0.011038832 0.004596409 0.006616754 0.000678421 -0.006423191 0.005312253 0.001298159 -0.017022385 0.007349696 0.009757893 -0.010844923 -0.005733133 -0.004063631 0.004639820 0.005876544 0.001389317 -0.010633062 0.002550813 -0.000081074 -0.008841374 -0.001195505 0.007544992 0.010310807 0.002767710 0.007641976 -0.006758962 -0.002647365 -0.005082114 0.002532223 0.002008580 -0.000374818 -0.002413297 0.000728597 -0.001998934 -0.001593761 -0.002155273 -0.004411177 0.002919686 -0.001034391 0.002058561 0.000442024 0.003399877 0.000024112 -0.001356152 0.000404431 0.000770881 0.001113394 0.001763918 0.001284769 -0.002195377 -0.001775719 -0.001407768 0.002912986 0.001290915 0.000052127 -0.004306399 0.001662882 0.000360214 0.040344545 0.009901427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1951.22382172565 -1951.22384570464 -0.000023978991 -1951.22384578150 -0.000000076860 -1951.22408251514 -0.000236733641 -1951.22408407237 -0.000001557232 -1951.22408279906 0.000001273315 -1951.22408441468 -0.000001615621 -1951.22408442631 -0.000000011632 -1951.22408442781 -0.000000001497 -1951.22408442788 -0.000000000070 -1951.22408442791 -0.000000000034 -1951.22408442786 0.000000000053 -1951.22408443 12 1.944279091565e+03 -8.072748588426e+03 2.441771244845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.708074 -100.687714 -88.110154 -14.053993 -9.976987 -9.976590 -9.974358 -9.970152 -9.959204 -9.954175 -9.951108 -9.931211 -9.930926 -9.926819 -9.923331 -9.922503 -9.920497 -9.917565 -9.901893 -9.187080 -9.166468 -7.711512 -7.012870 -6.999091 -6.998766 -6.991823 -6.978871 -6.978638 -5.734564 -5.730050 -5.720481 -0.904865 -0.818932 -0.799396 -0.782713 -0.774211 -0.736772 -0.710858 -0.699571 -0.687080 -0.675493 -0.653406 -0.625895 -0.588622 -0.570587 -0.562785 -0.537456 -0.520856 -0.501525 -0.480609 -0.451155 -0.448989 -0.437137 -0.434472 -0.426807 -0.409720 -0.408546 -0.395861 -0.392845 -0.380399 -0.375791 -0.364024 -0.353794 -0.350946 -0.343782 -0.335040 -0.333071 -0.324987 -0.323682 -0.315866 -0.298554 -0.283264 -0.274579 -0.265187 -0.258774 -0.256175 -0.246594 -0.235445 -0.213516 -0.179996 -0.062077 -0.060247 -0.053738 -0.042406 -0.031402 -0.021089 -0.004122 0.019136 0.071984 0.076424 0.082333 0.085308 0.095437 0.101563 0.108123 0.119274 0.122478 0.125205 0.136442 0.138754 0.146606 0.156644 0.162529 0.165359 0.173469 0.177557 0.184417 0.206007 0.208605 0.213316 0.226815 0.230442 0.234795 0.248182 0.250210 0.267675 0.272132 0.278281 0.284586 0.285362 0.302728 0.309582 0.316660 0.323889 0.328366 0.332051 0.337322 0.343869 0.347853 0.354759 0.356282 0.363502 0.364728 0.369259 0.377397 0.383402 0.389886 0.396143 0.400670 0.405033 0.408364 0.415829 0.427046 0.432692 0.434482 0.453383 0.457420 0.468752 0.481159 0.491666 0.498459 0.505281 0.519592 0.528643 0.546984 0.561488 0.567185 0.580140 0.592277 0.599942 0.606232 0.625352 0.638008 0.652746 0.665526 0.670251 0.686535 0.708676 0.709491 0.717781 0.722760 0.729391 0.754334 0.779219 0.784036 0.805885 0.826346 0.845252 0.862243 0.906060 0.912184 0.921404 0.934623 0.950665 0.953135 0.968851 0.972044 0.987401 0.999586 1.026610 1.038185 1.093212 1.104737 1.109852 1.121814 1.127857 1.146338 1.156275 1.163064 1.185475 1.224613 1.226687 1.254661 1.268751 1.306171 1.356879 1.433547 1.453639 1.567536 5.122317 5.149182 5.245239 5.870695 5.903824 5.906542 5.908003 5.916597 5.934834 7.492599 8.706291 8.817346 22.250910 22.319379 22.469382 22.514276 22.541098 22.556579 22.579478 22.588575 22.626280 22.644267 22.654382 22.669534 22.681508 22.763533 22.770823 31.558610 191.760352 217.585016 217.720431 137.016880 137.017073 121.095940 22.046482 15.956269 15.955701 15.959230 15.955915 15.957551 15.953977 15.954007 15.954714 15.953571 15.954878 15.954864 15.954661 15.955849 15.956070 15.956398 21.398123 21.398264 18.392395 20.479068 20.497586 20.497580 20.480141 20.496958 20.497324 17.452649 17.459632 17.473026 1.788746 1.841893 1.628169 2.078355 2.222231 1.998860 1.640757 2.189952 1.896192 1.886214 1.671452 1.906055 1.601819 1.571033 1.487015 1.540730 1.653905 1.435584 1.330690 1.170048 1.428950 1.393196 1.270178 1.504175 1.272900 1.282810 1.447349 1.582163 1.168872 1.279143 1.701360 1.178617 1.395380 1.277896 1.402788 1.275825 1.580272 1.686745 1.517484 1.776416 1.416703 2.393592 1.582533 2.322935 2.256829 1.255298 1.558120 1.609522 1.749016 1.587588 1.504213 1.475724 1.899845 2.287641 2.462156 2.048991 2.499193 1.522691 1.486882 1.579460 1.484172 1.579661 1.304859 1.380327 1.376221 1.345957 1.204036 1.275373 1.328643 1.358371 1.131332 1.505658 1.723990 1.140546 1.336923 1.313767 1.416971 1.272906 1.490343 1.359601 1.421516 1.499568 1.453441 1.318234 1.445009 1.385258 1.523666 1.650884 1.447449 1.606061 1.509040 1.567010 1.512833 1.535117 1.436652 1.839598 1.700036 1.680617 1.710230 1.942955 1.906830 1.648361 2.154410 2.120347 1.687594 1.783988 2.015570 1.891815 2.154438 1.967444 2.087913 2.176048 1.997835 2.029907 2.290684 1.940944 2.310894 1.921705 2.277308 2.344819 2.205450 2.280742 2.108903 1.990434 1.971027 2.276521 2.398011 2.972385 2.467142 3.302852 3.163387 2.208717 2.560197 2.121027 2.643809 3.098023 2.614211 2.548182 2.711681 3.102892 2.586158 2.487909 2.721901 2.728522 2.602317 2.644992 2.575427 2.931941 2.854735 2.923217 2.856438 3.045590 2.920415 3.024455 3.045952 2.861382 3.056563 2.982433 3.115517 2.870535 2.779351 3.013539 2.966203 2.779886 3.228974 2.892341 2.803390 3.016847 2.908244 2.730425 2.893565 2.829584 2.884439 2.790012 2.921564 2.945099 2.965510 4.291019 13.851555 13.867435 13.873143 16.518903 16.522993 16.524699 16.572202 16.522507 16.571722 29.816648 34.779702 34.865445 57.407916 57.408306 57.412838 57.406683 57.405911 57.406499 57.406571 57.396823 57.378147 57.392554 57.396743 57.396678 57.402968 57.383125 57.385521 80.070187 495.340531 561.766952 561.937868 1.944279091565D+03 PT3883.700S Fri Mar 2 12:21:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S 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 -0.021167 -0.012979 0.285821 -0.289540 -0.394073 0.592743 0.551929 -0.369421 -0.418747 -0.373181 -0.282494 -0.347313 -0.637753 -0.261850 -0.285703 -0.181066 -0.254226 -0.262960 -0.249943 0.244002 0.234173 0.297275 0.254344 0.226741 0.229845 0.243212 0.243368 0.254323 0.251794 0.233845 0.261384 0.237617 0.00000 -9.97659 -9.97436 -9.97015 -9.95920 -9.95417 -9.95111 -9.93121 -9.93093 -9.92682 -9.92333 -9.92250 -9.92050 -9.91757 -9.90189 -9.18708 -9.16647 -7.71151 -7.01287 -6.99909 -6.99877 -6.99182 -6.97887 -6.97864 -5.73456 -5.73005 -5.72048 -0.90487 -0.81893 -0.79940 -0.78271 -0.77421 -0.73677 -0.71086 -0.69957 -0.68708 -0.67549 -0.65341 -0.62590 -0.58862 -0.57059 -0.56278 -0.53746 -0.52086 -0.50153 -0.48061 -0.45116 -0.44899 -0.43714 -0.43447 -0.42681 -0.40972 -0.40855 -0.39586 -0.39285 -0.38040 -0.37579 -0.36402 -0.35379 -0.35095 -0.34378 -0.33504 -0.33307 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32 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22404 0.97413 1.01195 1.08022 0.93291 1.80228 1.78413 1.80102 0.22788 0.22940 0.22791 0.91153 0.67960 0.89618 0.97925 0.61283 0.95344 0.74383 1.22402 0.97465 1.01022 1.08831 0.92913 1.78754 1.80167 1.79830 0.22854 0.22748 0.22805 0.72917 0.90860 0.86247 0.67481 0.94467 0.89513 0.74105 1.22733 0.97826 1.00689 1.07933 0.88378 1.78870 1.80872 1.79788 0.21209 0.20920 0.21119 0.57911 0.83289 0.69043 0.27358 0.84356 0.59935 1.15908 0.83114 0.80130 0.77987 0.93866 0.93547 1.22170 0.06112 0.11194 0.45875 1.17432 0.81418 0.73246 0.64843 0.95811 0.76389 0.91530 0.16875 0.06668 0.13413 1.17437 0.81396 0.76173 0.31505 0.85640 0.86541 0.85360 -0.10139 -0.07568 0.00265 1.17438 0.81396 0.76223 0.31501 0.82559 0.87657 0.86993 -0.01782 -0.07133 -0.04167 1.17456 0.81394 0.73114 0.74392 0.95064 0.68065 0.88514 0.22034 0.09011 0.06752 1.17437 0.81389 0.73676 0.66748 0.86026 0.90166 0.82907 0.11712 0.13969 0.14863 1.17439 0.81387 0.73900 0.66398 0.88499 0.87977 0.82090 0.11033 0.13551 0.12217 1.17429 0.81404 0.74612 0.51962 0.88687 0.92008 0.83788 -0.03262 0.18020 0.22217 1.17434 0.81409 0.75005 0.53130 0.90210 0.89263 0.83297 0.01980 0.22486 0.19281 1.17422 0.81436 0.72602 0.67527 0.91401 0.93893 0.86593 0.18616 0.21290 0.12035 1.17438 0.81406 0.75417 0.53723 0.89094 0.90597 0.81842 -0.03995 0.17153 0.22359 1.17438 0.81407 0.75416 0.53683 0.88962 0.89102 0.83427 -0.01330 0.18563 0.19685 1.17450 0.81394 0.74666 0.68306 0.79334 0.91474 0.82498 -0.02068 0.03052 0.16180 1.17441 0.81414 0.75487 0.53365 0.90486 0.86694 0.83356 0.08471 0.08128 0.18630 1.17436 0.81412 0.75113 0.52984 0.92250 0.88243 0.81909 0.14081 0.08062 0.15332 1.17440 0.81418 0.75411 0.52809 0.91741 0.86838 0.82385 0.15074 0.08586 0.13243 0.51278 0.24347 0.51229 0.24303 0.51390 0.18231 0.51204 0.21116 0.51615 0.23990 0.50745 0.26630 0.50839 0.25297 0.50363 0.25488 0.51269 0.23289 0.51366 0.23636 0.51524 0.25270 0.51069 0.22749 0.51486 0.24947 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 Cl Cl S 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 -0.072536 -0.056592 0.236680 -0.299028 -0.376247 0.533897 0.493155 -0.357976 -0.388918 -0.344915 -0.268641 -0.334962 -0.628164 -0.250325 -0.263516 -0.122837 -0.234722 -0.268219 -0.249448 0.243745 0.244677 0.303792 0.276802 0.243945 0.226255 0.238641 0.241498 0.254419 0.249978 0.232064 0.261826 0.235675 0.00000 -9.90535397e-01 5.14619196e-01 7.40638122e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5177 1.3080 0.1883 2.8434 -130.0822 -137.7641 -132.9824 4.7838 6.7012 4.3626 3.5274 -4.1545 0.6272 4.7838 6.7012 4.3626 -171.7621 150.9253 -14.8943 -38.9307 52.3196 -6.1518 -36.0273 6.8699 2.6833 -0.9679 -4880.1314 -3696.0310 -985.5064 85.7449 292.3834 237.2533 72.1186 170.7215 13.5050 -1310.7073 -1001.7743 -714.7179 54.8236 56.9384 45.6845 0 -1951.2240844 3.853E-9 3.188E-5 2.6225202,-3.0887964,0.4662762,3.5566608,4.98218,3.2435227 C01 [X(C15H13Cl2N1S1)] -0.9905354 0.5146192 0.0740638 @ 0.000014554 0.000029145 0.000008534 0.000045058 -0.000015893 -0.000037273 -0.000004895 0.000027511 0.000061738 -0.000058994 -0.000064404 -0.000015124 -0.000037885 0.000071043 -0.000017239 0.000010207 0.000006218 -0.000003643 0.000032407 0.000026159 0.000015527 0.000023292 -0.000024284 0.000005688 0.000094265 -0.000004583 -0.000053271 -0.000078848 -0.000046868 -0.000066185 -0.000015268 -0.000025244 -0.000012374 0.000036975 0.000016237 0.000016838 -0.000028824 0.000000346 0.000056914 -0.000056110 0.000012485 0.000020593 0.000016952 0.000024574 0.000036600 -0.000088311 0.000067641 0.000061513 -0.000049927 0.000021316 0.000024123 0.000051873 -0.000030097 -0.000043573 0.000006786 -0.000037404 -0.000031219 -0.000006578 -0.000031128 0.000001924 0.000018340 -0.000003758 0.000004943 0.000023773 0.000018828 -0.000027193 0.000013467 0.000000473 0.000015304 0.000001419 -0.000010004 -0.000009814 0.000019956 -0.000001448 -0.000006356 0.000006972 -0.000000063 -0.000000239 0.000010803 -0.000003631 -0.000008440 -0.000003253 0.000000849 -0.000004480 0.000001464 -0.000007736 -0.000001017 0.000012464 -0.000013923 -0.000000528 -0.000013615 0.000004535 -0.000000588 0.000001483 -0.000006890 0.000008318 297.1381999999998 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000267542 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1381999999998 0 1 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31207.inp" -scrdir="/scratch/" chk=000267542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267542 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 35 35 32 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 34.9688527 34.9688527 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000067 0.028411 0.007382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.595206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.4741684719 240 544 240 80 80 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 32 32 32 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 0 297.1381999999998 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.360897 0.000000 6.736725 6.443102 0.000000 4.132803 5.263140 3.054466 0.000000 2.763050 5.472245 4.432374 1.478915 0.000000 4.786050 4.112177 2.813707 1.427301 2.506539 0.000000 5.197251 6.438155 2.814949 1.434502 2.519080 2.473693 0.000000 1.914242 5.514760 4.844894 2.493075 1.546902 3.080341 3.672930 0.000000 6.016252 4.613957 1.834800 2.471530 3.778286 1.423764 2.968428 4.185214 0.000000 6.373009 6.977577 1.837887 2.475333 3.782044 2.976568 1.421439 4.675357 2.753890 0.000000 4.676508 2.781846 4.130560 2.484618 2.941920 1.421703 3.693773 3.322167 2.444057 4.353016 0.000000 5.466377 7.355725 4.130816 2.493676 2.973254 3.685150 1.420712 4.334927 4.332942 2.437688 4.686414 0.000000 2.815005 6.665183 4.606608 3.076902 2.581887 3.763362 3.896118 1.525460 4.482104 4.588510 4.387559 4.629531 0.000000 6.951940 4.100610 2.816272 3.764644 4.945856 2.464598 4.332011 5.198650 1.407961 4.021130 2.825412 5.650978 5.570448 0.000000 7.527483 8.249843 2.816492 3.772011 4.955278 4.342765 2.466116 5.932071 4.019048 1.408446 5.679905 2.822192 5.733280 5.148387 0.000000 5.817285 1.824989 4.619437 3.758061 4.329682 2.441341 4.846733 4.509494 2.789059 5.230254 1.405889 5.923902 5.462290 2.414989 6.514781 0.000000 6.764559 8.588106 4.647655 3.782532 4.362881 4.862246 2.461297 5.656365 5.236031 2.811463 5.949820 1.411817 5.746278 6.512830 2.439563 7.097583 0.000000 6.879084 2.792643 4.138700 4.290880 5.189290 2.863763 5.139426 5.348126 2.452796 5.134536 2.467520 6.362115 6.007155 1.414413 6.327117 1.406184 7.372564 0.000000 7.697604 8.993243 4.136249 4.288189 5.193489 5.135546 2.853816 6.347575 5.118415 2.444521 6.376438 2.452020 6.231492 6.309669 1.413772 7.360417 1.412380 7.366004 0.000000 2.824327 5.016493 5.194485 2.162842 1.107842 2.844885 3.184673 2.188249 4.247924 4.507436 2.797999 3.424434 3.520503 5.248990 5.643399 4.164484 4.823398 5.236703 5.780151 0.000000 2.935792 6.547177 4.852266 2.103317 1.101099 3.406701 2.555724 2.151372 4.550996 3.873990 4.000676 2.545713 2.759557 5.824408 4.827542 5.396042 3.830034 6.198304 4.811138 1.778745 0.000000 2.415877 4.617216 4.881579 2.811728 2.206073 2.855590 4.174475 1.100590 3.902900 5.044966 2.752834 5.030053 2.189024 4.667535 6.397758 3.731244 6.379756 4.608108 6.973522 2.555631 3.084908 0.000000 4.029105 2.885921 5.006490 2.743098 2.650962 2.194557 4.015928 3.068465 3.446105 4.949599 1.092621 4.751647 4.402164 3.917324 6.243357 2.164896 6.097523 3.444634 6.744623 2.146764 3.690818 2.567030 0.000000 4.914859 7.273548 5.000118 2.737779 2.682416 3.983884 2.185548 4.126856 4.911349 3.435964 4.718875 1.094389 4.660238 6.190333 3.915558 6.041360 2.167589 6.700302 3.435797 2.880369 2.104647 4.880843 4.529796 0.000000 2.998719 7.583068 5.058325 3.460172 2.840217 4.446926 3.959662 2.181262 5.186904 4.707831 5.179135 4.397748 1.104052 6.394684 5.663134 6.360306 5.382084 6.921676 5.950671 3.802256 2.566242 3.104752 5.111385 4.375795 0.000000 3.007110 6.966715 5.341333 4.071764 3.534121 4.544765 4.963568 2.178716 5.171986 5.564749 4.997954 5.731860 1.102352 6.097254 6.715657 5.913868 6.834534 6.436098 7.275978 4.348511 3.770150 2.502256 4.999745 5.738474 1.791665 0.000000 3.807047 6.564688 3.603748 2.757356 2.838065 3.292661 3.428452 2.158739 3.705993 3.821760 4.175490 4.402651 1.106563 4.814130 4.982593 5.147274 5.422118 5.453186 5.675453 3.868231 3.116109 2.566606 4.458475 4.685806 1.792868 1.793147 0.000000 7.928119 4.968041 2.937293 4.637761 5.901498 3.450889 4.995488 6.122835 2.168229 4.392159 3.919966 6.322413 6.312835 1.094605 5.333123 3.412094 7.019916 2.175803 6.604720 6.280339 6.714493 5.619931 5.011844 6.979920 7.111780 6.795569 5.445629 0.000000 8.443762 8.800282 2.931830 4.641853 5.905924 5.005699 3.450934 6.765930 4.390176 2.167854 6.352500 3.917088 6.448452 5.336380 1.095079 7.023597 3.437297 6.624604 2.184031 6.622115 5.840358 7.153573 7.031794 5.010226 6.429100 7.356797 5.585935 5.295090 0.000000 7.206554 9.362330 5.742681 4.660460 5.008294 5.797828 3.447136 6.335849 6.275257 3.906618 6.781740 2.169607 6.473838 7.541152 3.435278 7.969747 1.095200 8.333900 2.179134 5.347542 4.330634 7.129462 6.803303 2.482290 5.988147 7.554382 6.277640 8.075012 4.348629 0.000000 7.801284 2.931768 5.001248 5.383468 6.252829 3.956310 6.205759 6.336857 3.447048 6.117293 3.455599 7.423015 6.979630 2.188831 7.247210 2.181487 8.394474 1.092602 8.325599 6.251669 7.276449 5.520687 4.340399 7.766083 7.931825 7.320446 6.421335 2.521650 7.449788 9.355618 0.000000 8.713612 10.017908 4.992873 5.382659 6.261402 6.202200 3.948313 7.407721 6.097779 3.435754 7.440305 3.446102 7.223755 7.225260 2.178285 8.383674 2.183493 8.322893 1.094519 6.831721 5.817075 8.056274 7.816438 4.340494 6.874253 8.249999 6.658363 7.422669 2.517304 2.520180 9.244804 0.000000 C15H13Cl2NS 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 0 297.1381999999998 AuxInfo=1/0/N:13,17,19,12,15,18,14,11,5,8,16,7,6,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:32ClClSNCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s3s6;s3s7;s6;s7;s8;s9;s10;s2s11;s12;s14s16;s15s17;s5;s5;s8;s11;s12;s13;s13;s13;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112631 0.2252923 0.1549556 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= 11628 NPrTT= 57051 LenC2= 10158 LenP2D= 31907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.84D-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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1950.91576557752 -1950.96393708504 -0.048171507515 -1951.15439716371 -0.190460078667 -1951.11761303175 0.036784131956 -1951.21430356841 -0.096690536659 -1951.22337018183 -0.009066613424 -1951.22379429207 -0.000424110241 -1951.22391842424 -0.000124132165 -1951.22392158290 -0.000003158659 -1951.22398948781 -0.000067904910 -1951.22399175052 -0.000002262715 -1951.22399131462 0.000000435907 -1951.22399195110 -0.000000636480 -1951.22399196608 -0.000000014985 -1951.22399196657 -0.000000000489 -1951.22399196667 -0.000000000097 -1951.22399196661 0.000000000053 -1951.22399196659 0.000000000021 -1951.22399197 18 1.944279419013e+03 -8.072749260878e+03 2.441771681427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 6.19D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 7.37D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 6.93D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 6.38D-04 2.54D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 1.59D-07 3.56D-05. 13 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 2.16D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 3.62D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.003 3.931 196.463 -3.034 -37.396 139.484 523.708 0.815 370.234 6.522 -118.155 267.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3662.100S Fri Mar 2 12:37:32 2018 -100.70808 -100.68772 -88.11012 -14.05399 -9.97699 -9.97660 -9.97436 -9.97014 -9.95920 -9.95417 -9.95109 -9.93121 -9.93094 -9.92682 -9.92332 -9.92249 -9.92048 -9.91756 -9.90190 -9.18708 -9.16647 -7.71148 -7.01288 -6.99909 -6.99877 -6.99183 -6.97888 -6.97864 -5.73454 -5.73002 -5.72045 -0.90486 -0.81893 -0.79938 -0.78271 -0.77421 -0.73676 -0.71086 -0.69957 -0.68708 -0.67549 -0.65341 -0.62589 -0.58862 -0.57059 -0.56278 -0.53746 -0.52085 -0.50151 -0.48061 -0.45115 -0.44899 -0.43713 -0.43447 -0.42680 -0.40972 -0.40855 -0.39586 -0.39284 -0.38040 -0.37579 -0.36402 -0.35379 -0.35095 -0.34378 -0.33504 -0.33307 -0.32499 -0.32368 -0.31586 -0.29855 -0.28326 -0.27457 -0.26517 -0.25878 -0.25617 -0.24660 -0.23544 -0.21351 -0.17999 -0.06208 -0.06025 -0.05373 -0.04241 -0.03140 -0.02109 -0.00411 0.01914 0.07199 0.07643 0.08234 0.08531 0.09544 0.10156 0.10812 0.11928 0.12248 0.12521 0.13645 0.13877 0.14660 0.15664 0.16252 0.16535 0.17347 0.17756 0.18442 0.20602 0.20861 0.21332 0.22683 0.23046 0.23480 0.24818 0.25021 0.26769 0.27213 0.27829 0.28458 0.28536 0.30275 0.30958 0.31666 0.32389 0.32836 0.33205 0.33733 0.34386 0.34783 0.35477 0.35628 0.36353 0.36476 0.36927 0.37740 0.38345 0.38989 0.39617 0.40073 0.40505 0.40837 0.41584 0.42705 0.43271 0.43452 0.45340 0.45742 0.46874 0.48118 0.49166 0.49848 0.50532 0.51958 0.52865 0.54698 0.56151 0.56716 0.58013 0.59230 0.59994 0.60623 0.62534 0.63803 0.65275 0.66554 0.67024 0.68654 0.70868 0.70948 0.71780 0.72277 0.72939 0.75433 0.77924 0.78405 0.80589 0.82639 0.84526 0.86226 0.90605 0.91218 0.92142 0.93462 0.95068 0.95312 0.96887 0.97204 0.98738 0.99961 1.02662 1.03813 1.09321 1.10473 1.10984 1.12182 1.12783 1.14633 1.15626 1.16306 1.18545 1.22461 1.22668 1.25465 1.26873 1.30617 1.35687 1.43355 1.45365 1.56758 5.12235 5.14923 5.24528 5.87065 5.90384 5.90653 5.90798 5.91656 5.93485 7.49265 8.70629 8.81732 22.25091 22.31938 22.46938 22.51428 22.54110 22.55659 22.57948 22.58858 22.62628 22.64427 22.65439 22.66953 22.68151 22.76354 22.77083 31.55861 191.76039 217.58501 217.72042 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 Cl Cl S 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 -0.072523 -0.056619 0.236846 -0.299111 -0.376367 0.533629 0.493083 -0.357875 -0.388624 -0.344894 -0.268699 -0.334970 -0.628234 -0.250388 -0.263508 -0.122752 -0.234742 -0.268215 -0.249431 0.243775 0.244703 0.303782 0.276851 0.243923 0.226267 0.238653 0.241491 0.254428 0.249955 0.232069 0.261834 0.235661 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 Cl Cl S N C C C C C C C C C C C C C C C -0.072523 -0.056619 0.236846 -0.299111 0.112111 0.533629 0.493083 -0.054093 -0.388624 -0.344894 0.008152 -0.091048 0.078177 0.004040 -0.013553 -0.122752 -0.002673 -0.006381 -0.013770 0.00000 1.05626010e+00 -3.67337448e-01 -6.43954147e-03 2.88002831e+02 3.93076018e+00 1.96463460e+02 -3.03384031e+00 -3.73961413e+01 1.39483852e+02 -9.3970 -4.3341 -0.0023 -0.0014 0.0003 6.0115 34.0128 41.6180 43.9673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9842 41.5836 43.9531 63.4992 90.5650 122.1876 157.0602 176.6438 192.6415 227.3103 242.5849 261.0425 281.4910 303.3178 320.4470 332.2034 359.0059 376.2837 414.6916 428.3413 435.4440 441.2467 474.8292 516.9877 533.3733 571.9075 595.3382 600.8206 650.4745 673.7053 683.6583 710.6356 727.2911 755.7107 779.3213 803.0766 852.3138 857.5150 867.0715 886.3344 932.9440 934.8139 952.7486 975.9776 1012.2263 1023.0937 1026.7412 1041.7478 1082.4480 1090.4883 1118.8249 1127.2513 1140.1029 1145.8734 1176.1473 1211.0423 1237.0616 1244.7708 1261.7437 1279.6343 1313.9924 1337.4810 1361.3579 1370.9607 1379.4780 1393.3359 1404.0802 1428.8289 1453.7769 1465.4123 1471.2301 1474.8067 1490.5965 1559.2901 1579.8933 1580.7477 1607.7152 2987.7138 2988.4539 3075.5945 3086.4813 3098.9831 3112.9162 3135.0391 3143.9510 3151.3311 3156.7661 3171.6761 3172.1562 3183.2375 11.2507 4.6165 5.8550 5.2243 6.7031 4.7059 5.7538 6.6885 5.9836 5.5668 1.1334 4.0923 8.6973 5.7826 3.9005 4.0659 7.9130 6.5475 4.4130 2.8707 3.6685 3.1628 4.9883 6.5453 4.3996 6.0823 5.0913 6.2347 4.8132 5.3831 5.9805 4.7323 3.6049 1.3416 5.8909 1.3350 1.3831 1.4512 2.3491 3.2686 1.3818 1.3433 1.5846 1.3182 1.9082 3.5748 6.2726 2.2629 2.9617 2.5620 1.8369 1.6478 1.6107 1.9467 1.0696 1.3198 1.4984 2.0337 1.4359 1.6961 2.0338 1.3348 1.6068 5.0004 8.8072 1.2967 2.6542 2.3112 2.6542 1.0496 1.0661 2.5444 1.1075 6.5639 6.7176 7.4939 7.3999 1.0443 1.0603 1.0919 1.0944 1.0952 1.0985 1.0852 1.0898 1.0898 1.0941 1.0921 1.1005 1.0963 0.0077 0.0047 0.0067 0.0124 0.0324 0.0414 0.0836 0.1230 0.1308 0.1695 0.0393 0.1643 0.4060 0.3135 0.2360 0.2644 0.6009 0.5462 0.4471 0.3103 0.4098 0.3628 0.6626 1.0307 0.7374 1.1721 1.0632 1.3260 1.1999 1.4395 1.6469 1.4080 1.1235 0.4514 2.1080 0.5073 0.5920 0.6287 1.0406 1.5129 0.7086 0.6916 0.8474 0.7398 1.1519 2.2046 3.8960 1.4469 2.0446 1.7950 1.3548 1.2337 1.2335 1.5060 0.8717 1.1404 1.3510 1.8566 1.3469 1.6363 2.0689 1.4069 1.7545 5.5374 9.8746 1.4832 3.0830 2.7800 3.3051 1.3280 1.3596 3.2607 1.4498 9.4030 9.8792 11.0328 11.2693 5.4925 5.5790 6.0852 6.1426 6.1969 6.2717 6.2840 6.3469 6.3765 6.4240 6.4727 6.5243 6.5449 0.4033 1.1650 0.2257 0.0511 1.4724 0.0831 1.2690 2.6861 0.2436 1.6464 1.0455 0.6091 2.8835 0.8181 3.8387 1.9742 4.4755 0.7745 1.8752 9.1313 0.4162 0.4606 17.5897 22.0009 5.1751 9.3251 23.1430 2.0516 7.5189 7.2064 2.3534 1.1443 9.0952 84.5363 17.3836 37.9603 2.5467 31.1216 28.7518 34.9482 1.8707 0.5054 27.4989 0.0663 42.2334 35.2375 7.9068 10.1927 13.6523 39.1135 14.7917 28.3217 12.5135 9.9925 0.4352 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