Gaussian 09 GINC-KIMIK2072 CBGUSER 000265674 EM64L-G09RevD.01 4-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 307.69069999999977 0 1 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17651.inp" -scrdir="/scratch/" chk=000265674.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 000265674 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 1 2 2 2 2 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 3 4 5 14 7 8 7 10 9 10 12 11 22 13 17 18 15 23 16 24 25 26 27 16 28 29 19 30 20 31 21 32 21 33 34 1.8121 1.4364 1.4424 1.747 1.7312 1.4502 1.4235 1.3321 1.4163 1.4965 1.4355 1.4017 1.5032 1.1335 1.4039 1.4034 1.4026 1.389 1.0924 1.3883 1.0888 1.103 1.1066 1.1026 1.4156 1.0907 1.0896 1.3972 1.09 1.3973 1.0925 1.3989 1.0887 1.3986 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 7 5 5 6 5 5 10 1 1 1 7 7 11 6 6 8 9 9 17 8 8 15 10 10 16 2 2 2 25 25 26 12 12 16 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 14 5 14 14 7 8 8 10 6 9 9 10 12 12 7 11 22 11 22 22 8 13 13 17 18 18 15 23 23 16 24 24 25 26 27 26 27 27 16 28 28 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 121.2778 106.8434 110.1448 104.6847 109.8373 102.1369 129.6645 125.3217 105.0138 106.8573 112.2095 121.2036 126.5838 106.5226 131.9801 121.4967 106.8172 108.3313 105.805 113.9519 111.214 110.2924 109.3706 130.1978 120.431 119.0065 120.8942 120.0947 116.9116 121.1739 121.8924 117.5584 120.1137 122.3275 113.2208 113.995 114.0889 104.5307 105.0108 105.0126 121.9644 119.3843 118.6501 121.6303 119.696 118.6723 119.7768 120.418 119.8048 119.7839 119.8534 120.3574 120.1596 119.8042 120.0361 120.1738 119.7584 120.0675 120.0109 119.9821 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 10 10 7 7 5 5 5 6 6 6 5 5 12 12 5 5 10 10 1 1 7 7 22 22 6 6 8 8 9 9 18 18 9 9 17 17 8 8 23 23 10 10 24 24 12 12 28 28 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 7 7 10 10 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 7 8 7 8 25 26 27 25 26 27 25 26 27 6 9 6 9 10 12 10 12 5 9 8 13 1 11 22 1 11 22 6 13 6 13 15 23 15 23 17 18 17 18 17 18 16 24 16 24 19 30 19 30 20 31 20 31 16 28 16 28 15 29 15 29 13 29 13 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -160.6797 19.3662 -30.8794 149.1666 83.6517 -96.3023 71.1419 -169.5298 -48.8933 -64.9327 54.3956 175.0321 -175.6181 -56.2898 64.3468 -178.3035 1.0901 1.6577 -178.9487 178.4694 -1.8182 -1.494 178.2184 -1.0832 179.5627 0.0799 -179.6325 -90.7845 149.6258 24.2101 88.5164 -31.0734 -156.489 0.9375 -179.3173 -178.8118 0.9334 179.4172 -2.263 -0.9061 177.4137 125.3721 -53.8469 -115.8977 64.8833 10.0047 -169.2143 179.4408 -0.3378 -0.2445 179.9768 -179.3071 0.9034 -0.0817 -179.8712 179.2109 -1.6235 0.0004 179.166 0.2437 179.8351 -178.0631 1.5283 -0.4144 -179.9868 179.359 -0.2134 0.4281 -179.9952 -179.1662 0.4104 0.1571 -179.836 179.9479 -0.0452 0.006 179.7948 -179.1553 0.6334 -0.1511 179.9513 179.8419 -0.0557 0.0691 179.9667 -179.719 0.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 11208 LenP2D= 35043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00319 0.00777 0.00998 0.01275 0.01618 0.01742 0.01784 0.01989 0.02033 0.02057 0.02072 0.02085 0.02091 0.02104 0.02105 0.02113 0.02116 0.02119 0.02143 0.02158 0.02167 0.02483 0.03000 0.03675 0.04047 0.06855 0.07088 0.07128 0.08741 0.09946 0.12016 0.13085 0.14649 0.15260 0.15900 0.15986 0.15993 0.16000 0.16000 0.16001 0.16001 0.16010 0.16047 0.16114 0.16441 0.17351 0.20544 0.21961 0.21985 0.22018 0.22497 0.22709 0.23290 0.23708 0.24392 0.24787 0.24998 0.25203 0.26463 0.27791 0.30710 0.32284 0.32627 0.32993 0.33386 0.33431 0.33676 0.34409 0.34637 0.34738 0.34817 0.34867 0.34944 0.34952 0.34968 0.34996 0.35376 0.38050 0.40376 0.41625 0.41898 0.41962 0.42219 0.42510 0.44658 0.45093 0.45602 0.45749 0.46217 0.46781 0.47154 0.48875 0.56197 0.69387 1.00059 RFO step: Lambda=-6.65069431D-07. 1 2 3 0.00232662 0.00000254 0.00000000 0.00000144 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.82915 3.05406 3.05624 3.61183 3.60146 2.69579 2.67476 2.53553 2.66353 2.80933 2.71207 2.66950 2.82855 2.07746 2.67127 2.68693 2.68545 2.66552 2.06392 2.65928 2.06740 2.07765 2.08063 2.07600 2.69633 2.07013 2.06919 2.66500 2.07272 2.66430 2.06419 2.67234 2.06975 2.67460 2.07030 2.07081 2.10408 1.87476 1.90888 1.86833 1.91790 1.75681 2.25110 2.14529 1.88666 1.86501 1.92751 2.13333 2.22188 1.81785 2.33466 2.13066 1.83112 1.88489 1.72160 2.09404 1.93527 1.95318 1.92760 2.25088 2.10471 2.04608 2.15609 2.08059 2.03104 2.13247 2.11920 2.05391 2.09858 2.13070 1.83440 1.84020 1.84466 1.98244 1.97002 1.97515 2.13177 2.07357 2.07780 2.11418 2.08907 2.07991 2.10606 2.08538 2.09175 2.09341 2.08156 2.10805 2.09136 2.09356 2.09826 2.10419 2.08743 2.09156 2.09074 2.09561 2.09683 -2.75079 0.37088 -0.46785 2.65382 1.53613 -1.62539 1.20556 -2.97808 -0.88194 -1.14095 0.95860 3.05474 -3.10728 -1.00773 1.08841 3.14076 -0.03156 0.01676 3.12763 -3.14024 -0.00508 -0.01494 3.12022 -0.01082 -3.11974 0.00108 -3.13944 -1.40033 2.76194 0.44181 1.70506 -0.41585 -2.73598 0.00884 -3.13371 -3.12727 0.01336 3.13307 -0.04160 -0.01588 3.09263 1.66712 -1.44291 -2.52186 0.65130 -0.20933 2.96383 3.13880 -0.00222 -0.00163 3.14054 -3.12047 0.02133 -0.00902 3.13278 3.11447 -0.04679 0.00503 3.12696 0.00760 3.13920 -3.10119 0.03042 -0.00651 3.14156 3.13450 -0.00062 0.00354 3.13869 -3.12804 0.00711 0.00835 -3.13531 -3.13345 0.00608 -0.00044 3.14024 -3.12207 0.01861 -0.00365 3.13713 3.14002 -0.00239 -0.00029 -3.14106 -3.14096 0.00145 0.00010 0.00027 0.00024 -0.00002 0.00011 -0.00003 -0.00004 0.00004 0.00006 0.00012 -0.00005 0.00002 0.00007 -0.00009 0.00001 -0.00009 0.00010 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 0.00008 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00007 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00005 -0.00011 0.00006 -0.00002 -0.00004 0.00011 -0.00007 -0.00001 -0.00003 0.00005 -0.00008 0.00003 0.00000 0.00012 -0.00008 0.00000 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00012 -0.00005 0.00004 0.00002 0.00010 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00005 0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00008 0.00014 0.00008 0.00004 -0.00006 -0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00020 -0.00019 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00005 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00016 -0.00003 -0.00017 -0.00002 -0.00005 0.00012 -0.00009 -0.00001 0.00010 0.00004 -0.00007 0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00004 -0.00004 0.00016 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00007 -0.00015 0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00019 -0.00029 -0.00021 0.00019 0.00014 0.00024 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00016 -0.00014 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00025 0.00109 0.00041 0.00125 0.00040 0.00124 0.00010 0.00010 0.00013 0.00008 0.00007 0.00011 0.00006 0.00006 0.00009 0.00044 0.00105 -0.00030 0.00031 -0.00040 -0.00080 0.00029 -0.00012 0.00018 -0.00047 0.00001 0.00014 -0.00103 -0.00105 -0.00110 -0.00032 -0.00033 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-0.00280 -0.00434 0.00006 -0.00149 -0.00041 -0.00037 0.00046 0.00111 -0.00208 -0.00236 -0.00311 -0.00214 -0.00242 -0.00317 -0.00032 -0.00090 0.00100 0.00042 0.00130 0.00176 -0.00046 0.00000 0.00248 0.00186 0.00236 0.00174 0.00283 0.00222 -0.00080 -0.00056 -0.00009 0.00014 -0.00041 -0.00033 0.00018 0.00026 0.00035 0.00051 -0.00028 -0.00013 0.00021 0.00010 -0.00024 -0.00035 -0.00015 -0.00001 -0.00039 -0.00026 0.00009 -0.00004 0.00020 0.00007 0.00008 -0.00009 0.00000 -0.00016 0.00013 0.00034 -0.00003 0.00017 -0.00023 -0.00005 -0.00007 0.00011 0.00012 -0.00006 -0.00008 -0.00026 3.83043 3.05440 3.05673 3.61196 3.60199 2.69559 2.67462 2.53565 2.66360 2.80942 2.71205 2.66954 2.82853 2.07711 2.67132 2.68676 2.68563 2.66551 2.06397 2.65930 2.06744 2.07768 2.08066 2.07600 2.69643 2.07014 2.06923 2.66517 2.07274 2.66432 2.06416 2.67230 2.06978 2.67474 2.07032 2.07087 2.10438 1.87440 1.90857 1.86835 1.91792 1.75716 2.25113 2.14504 1.88693 1.86497 1.92738 2.13367 2.22167 1.81770 2.33466 2.13080 1.83059 1.88520 1.72101 2.09451 1.93498 1.95356 1.92766 2.25097 2.10456 2.04637 2.15586 2.08055 2.03102 2.13235 2.11935 2.05396 2.09851 2.13071 1.83392 1.83951 1.84421 1.98272 1.97021 1.97603 2.13169 2.07368 2.07777 2.11422 2.08908 2.07986 2.10610 2.08529 2.09180 2.09346 2.08177 2.10779 2.09136 2.09359 2.09823 2.10412 2.08756 2.09151 2.09075 2.09561 2.09682 -2.75201 0.37315 -0.46892 2.65624 1.53523 -1.62279 1.20625 -2.97762 -0.88102 -1.14041 0.95890 3.05550 -3.10694 -1.00763 1.08897 -3.13912 -0.02830 0.01699 3.12780 3.14014 -0.00942 -0.01489 3.11874 -0.01124 -3.12011 0.00154 -3.13834 -1.40242 2.75958 0.43870 1.70292 -0.41827 -2.73915 0.00853 -3.13461 -3.12627 0.01378 3.13437 -0.03984 -0.01635 3.09263 1.66960 -1.44105 -2.51950 0.65304 -0.20649 2.96605 3.13800 -0.00278 -0.00172 3.14068 -3.12088 0.02100 -0.00884 3.13303 3.11482 -0.04628 0.00475 3.12683 0.00782 3.13931 -3.10142 0.03007 -0.00666 3.14154 3.13410 -0.00088 0.00363 3.13865 -3.12784 0.00718 0.00843 -3.13539 -3.13345 0.00591 -0.00031 3.14058 -3.12210 0.01879 -0.00388 3.13708 3.13995 -0.00228 -0.00016 -3.14112 -3.14104 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000044 0.009866 0.002326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005533e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 3 4 5 14 7 8 7 10 9 10 12 11 22 13 17 18 15 23 16 24 25 26 27 16 28 29 19 30 20 31 21 32 21 33 34 2.0263 1.6161 1.6173 1.9113 1.9058 1.4266 1.4154 1.3417 1.4095 1.4866 1.4352 1.4126 1.4968 1.0993 1.4136 1.4219 1.4211 1.4105 1.0922 1.4072 1.094 1.0994 1.101 1.0986 1.4268 1.0955 1.095 1.4103 1.0968 1.4099 1.0923 1.4141 1.0953 1.4153 1.0956 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 7 7 5 5 6 5 5 10 1 1 1 7 7 11 6 6 8 9 9 17 8 8 15 10 10 16 2 2 2 25 25 26 12 12 16 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 14 5 14 14 7 8 8 10 6 9 9 10 12 12 7 11 22 11 22 22 8 13 13 17 18 18 15 23 23 16 24 24 25 26 27 26 27 27 16 28 28 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 120.5546 107.416 109.3708 107.0475 109.8875 100.6578 128.9784 122.916 108.0979 106.8574 110.438 122.231 127.3041 104.1551 133.766 122.0779 104.9154 107.9965 98.6407 119.9799 110.883 111.9091 110.4431 128.9659 120.5909 117.2318 123.5351 119.2089 116.3698 122.1813 121.421 117.6802 120.2397 122.0801 105.1036 105.4355 105.6914 113.5855 112.8737 113.1676 122.1412 118.8071 119.0493 121.1338 119.6951 119.1701 120.6684 119.4834 119.8482 119.9433 119.2644 120.7826 119.8259 119.9523 120.2217 120.561 119.6011 119.8378 119.7906 120.0696 120.1397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 14 14 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 10 10 7 7 5 5 5 6 6 6 5 5 12 12 5 5 10 10 1 1 7 7 22 22 6 6 8 8 9 9 18 18 9 9 17 17 8 8 23 23 10 10 24 24 12 12 28 28 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 7 7 10 10 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 7 8 7 8 25 26 27 25 26 27 25 26 27 6 9 6 9 10 12 10 12 5 9 8 13 1 11 22 1 11 22 6 13 6 13 15 23 15 23 17 18 17 18 17 18 16 24 16 24 19 30 19 30 20 31 20 31 16 28 16 28 15 29 15 29 13 29 13 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -157.6087 21.2498 -26.8059 152.0527 88.0135 -93.1279 69.0733 -170.6311 -50.5312 -65.3716 54.924 175.0239 -178.0343 -57.7388 62.3611 -180.0476 -1.8082 0.9605 179.1999 180.0773 -0.291 -0.8562 178.7755 -0.62 -178.7477 0.0621 -179.8768 -80.2333 158.2477 25.3139 97.6926 -23.8265 -156.7602 0.5067 -179.5485 -179.1794 0.7654 179.5114 -2.3837 -0.91 177.1949 95.5188 -82.6727 -144.4919 37.3166 -11.9936 169.8149 179.84 -0.1272 -0.0934 179.9394 -178.7899 1.2221 -0.5169 179.495 178.4458 -2.6809 0.2881 179.1614 0.4355 179.8631 -177.6849 1.7427 -0.3731 179.998 179.5934 -0.0355 0.2029 179.8337 -179.2234 0.4074 0.4786 -179.6398 -179.5334 0.3482 -0.0253 179.9224 -178.8812 1.0666 -0.2089 179.7443 179.9098 -0.1371 -0.0163 -179.9695 -179.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.69069999999977 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031572 0.000000 5.427717 1.436363 0.000000 3.863219 1.442397 2.508976 0.000000 3.505836 1.747009 2.563080 2.531823 0.000000 3.461131 4.007841 4.827211 4.400176 2.310400 0.000000 2.663157 2.896439 3.946360 3.122610 1.450200 1.332087 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4.109291 3.466618 5.388751 2.180081 5.732793 3.998811 1.094022 6.901680 3.470758 2.193740 7.058499 5.168927 7.778223 6.116450 7.369471 6.209728 5.090387 0.000000 4.335517 2.435740 3.120734 3.100840 3.888569 5.893252 4.790991 4.757343 4.874752 5.889875 6.315269 5.061792 7.072890 1.099445 6.378971 7.262223 6.852566 7.362139 8.246870 8.670606 9.065860 4.389368 4.587367 7.968927 0.000000 2.583378 2.441583 3.758148 3.023458 3.006779 4.530788 3.474632 4.022040 3.455148 4.804545 4.854054 4.755925 6.049830 1.101023 5.982631 6.536310 5.576064 5.764557 6.932197 7.079848 7.590670 3.282788 4.688623 6.793149 1.841121 0.000000 4.154595 2.443658 2.982461 3.770395 3.055940 4.863677 4.071028 3.498086 4.639166 4.586928 6.114332 3.686901 5.598436 1.098573 4.860714 5.691320 6.992785 6.879867 8.368568 8.271076 8.935781 4.532821 3.393482 6.508252 1.831558 1.835985 0.000000 7.804063 5.573393 4.874130 7.010591 4.728085 5.289872 5.664177 3.396551 7.113284 3.896971 8.167655 2.163050 3.448379 6.155868 1.095465 2.180326 9.329932 8.302888 10.450447 9.545470 10.550255 7.393955 2.508095 4.363845 6.903082 6.730739 5.400493 0.000000 7.860057 6.746688 6.539465 7.984487 5.268728 4.696052 5.613621 3.892249 7.078233 3.412616 7.767005 3.460296 2.169307 7.333529 2.181237 1.094966 9.053259 7.472881 9.941907 8.529531 9.709395 7.673843 4.361963 2.530816 8.286050 7.574016 6.665915 2.492453 0.000000 3.751589 5.097539 6.479966 3.910641 4.885718 4.936298 4.024340 6.132572 2.673315 6.118195 2.181712 7.413096 7.405067 5.897716 8.476994 8.480003 1.096836 3.445090 2.175222 3.915569 3.437624 2.294037 7.706856 7.677779 6.342805 5.285851 6.749954 9.474231 9.478612 0.000000 3.643960 5.828606 7.058283 5.836514 4.255871 2.367866 2.864256 4.676613 2.797988 3.695343 2.174915 6.035416 4.457534 6.313031 6.489482 5.835655 3.439478 1.092322 3.927005 2.181119 3.446913 3.848640 6.863549 4.229805 7.285267 5.635777 6.541010 7.582373 6.587680 4.343620 0.000000 5.633512 7.524794 8.859859 6.382235 7.022397 6.424379 5.908303 8.094548 4.666706 7.738113 3.451436 9.434913 8.826978 8.318573 10.317582 10.056161 2.175043 3.930084 1.095266 3.442507 2.181428 4.654636 9.876496 8.822945 8.809618 7.619629 9.114313 11.359320 10.942197 2.503008 5.022243 0.000000 5.550608 8.043829 9.300885 7.719296 6.605881 4.749288 5.191529 7.064394 4.737575 6.016460 3.441978 8.406289 6.563090 8.617503 8.769784 7.965429 3.914299 2.171165 3.439987 1.095553 2.178619 5.587926 9.244220 6.073845 9.510273 7.862307 8.960686 9.849384 8.572350 5.011119 2.510176 4.347672 0.000000 6.334817 8.724210 10.046123 7.937551 7.700493 6.357767 6.352461 8.472173 5.429414 7.703201 3.934693 9.849314 8.491847 9.436472 10.445597 9.848821 3.437572 3.445055 2.180262 2.182091 1.095826 5.892250 10.523001 8.177408 10.141066 8.664752 10.027393 11.524463 10.566732 4.343612 4.351955 2.514507 2.510653 0.000000 0.3809025 0.1905364 0.1458217 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 11074 LenP2D= 34432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1695.30186541071 -1694.95043398661 0.351431424097 -1695.74381721793 -0.793383231322 -1695.80437693618 -0.060559718244 -1695.95904481268 -0.154667876496 -1695.97227468005 -0.013229867377 -1695.97467468023 -0.002400000174 -1695.97503585654 -0.000361176315 -1695.97506324707 -0.000027390533 -1695.97506775368 -0.000004506609 -1695.97532578686 -0.000258033177 -1695.97532959092 -0.000003804062 -1695.97532743526 0.000002155662 -1695.97533018617 -0.000002750905 -1695.97533028314 -0.000000096979 -1695.97533028586 -0.000000002715 -1695.97533028601 -0.000000000147 -1695.97533028607 -0.000000000060 -1695.97533028603 0.000000000035 -1695.97533029 19 1.691490994104e+03 -7.925142454251e+03 2.570157957164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. -6.72370662e-01 -1.06272837e-01 8.49601732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 8 7 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 0.002407430 -0.014184738 0.045796418 0.007281599 0.068109101 0.102239632 -0.165537609 -0.035928703 -0.095069960 0.161695747 -0.067274877 -0.065666782 0.006688153 0.064188481 0.002967594 -0.000751449 -0.000425213 -0.002196207 -0.007621025 -0.008154900 -0.005616389 0.000193856 -0.000665422 0.002707683 0.001057440 -0.007809629 -0.037517280 0.008892077 -0.016720947 0.001651666 -0.004423091 -0.004393515 -0.001826443 0.001248375 -0.018241842 -0.001132226 0.013109137 0.004313930 0.002873168 -0.007345328 -0.021528992 0.086227374 -0.011047164 0.008805630 -0.001324297 -0.013265745 0.004816836 -0.002448166 -0.002648857 -0.005521471 -0.001614384 -0.004285323 0.006388058 0.005824721 0.006939555 -0.001842677 -0.008335872 -0.000809651 0.007254261 0.006090862 0.008585561 0.004598067 -0.004591357 -0.003119961 0.019511549 0.007855188 -0.001169989 0.000836238 -0.000131223 0.001297109 0.003137577 0.000417752 0.000260094 -0.001861148 -0.011648495 0.003222559 0.004594416 -0.010869174 -0.002232479 0.004785748 -0.009906545 -0.003086568 -0.000686977 -0.000777288 -0.002012101 0.003284970 -0.000267808 -0.001489343 -0.004091963 -0.001202799 -0.000042778 -0.000213695 0.000500416 0.002875677 -0.001515556 -0.003474639 0.001141816 0.003959254 0.002003161 0.003992275 0.002478151 -0.001538297 0.165537609 0.032347697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1696.06093437229 -1696.06097082598 -0.000036453690 -1696.06096785239 0.000002973591 -1696.06097140892 -0.000003556533 -1696.06097147319 -0.000000064266 -1696.06097157504 -0.000000101848 -1696.06097159082 -0.000000015783 -1696.06097159168 -0.000000000865 -1696.06097159173 -0.000000000041 -1696.06097159173 -0.000000000008 -1696.06097159 10 1.689623678937e+03 -7.809074275244e+03 2.513733356073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.682993 -88.342437 -18.804652 -18.804441 -14.088965 -14.019156 -10.001915 -9.984812 -9.975584 -9.969692 -9.950856 -9.930621 -9.925400 -9.922577 -9.922063 -9.919290 -9.916655 -9.916176 -9.913838 -9.911816 -9.908698 -9.161303 -7.932798 -6.986157 -6.974464 -6.973675 -5.952532 -5.951681 -5.949614 -1.017874 -0.955410 -0.922791 -0.827715 -0.800036 -0.784792 -0.757632 -0.746679 -0.701685 -0.692447 -0.688023 -0.681214 -0.642764 -0.632632 -0.577107 -0.567848 -0.553542 -0.548844 -0.528821 -0.500299 -0.481035 -0.470094 -0.466735 -0.453757 -0.441999 -0.438401 -0.423887 -0.421339 -0.415175 -0.413376 -0.407154 -0.404123 -0.387476 -0.381075 -0.377598 -0.369845 -0.341955 -0.339251 -0.327701 -0.320193 -0.313175 -0.306569 -0.297753 -0.291806 -0.281143 -0.280586 -0.273946 -0.263954 -0.255078 -0.244346 -0.232782 -0.231008 -0.226014 -0.221754 -0.136817 -0.110261 -0.080282 -0.059209 -0.049740 -0.043210 -0.027701 -0.025032 -0.021562 0.021039 0.064665 0.084726 0.089581 0.097306 0.098257 0.110402 0.118439 0.121630 0.123930 0.127109 0.129215 0.134675 0.142328 0.152669 0.157235 0.170445 0.172275 0.180918 0.188686 0.197497 0.205737 0.211511 0.217057 0.221027 0.227138 0.235002 0.242239 0.261422 0.265244 0.268278 0.272563 0.279616 0.283031 0.294119 0.305911 0.313032 0.320243 0.324841 0.331288 0.343089 0.343415 0.353251 0.356705 0.359320 0.363267 0.365210 0.367676 0.374222 0.383125 0.389149 0.391883 0.396082 0.401265 0.405961 0.415384 0.419611 0.421361 0.426284 0.432382 0.453531 0.458757 0.463662 0.480061 0.483600 0.488188 0.499897 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1.41039 1.00484 0.53413 -0.75362 0.72721 -1.78604 -0.16834 0.36966 -0.00599 -0.00470 -0.02383 0.00220 0.03214 0.02596 -0.01796 0.03032 -0.06138 0.05935 0.05895 0.00461 -0.05504 -0.08575 -0.01947 0.01357 -0.02758 -0.00649 0.01965 -0.00996 -0.09058 0.00200 -0.03632 0.00012 0.00197 0.00287 -0.00479 -0.00303 0.00731 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22401 0.97451 1.01182 1.07782 0.94462 1.80147 1.80035 1.78496 0.22809 0.22833 0.22996 0.89870 0.88310 0.68225 0.99254 0.97049 0.66032 0.74107 1.22733 0.97805 1.00542 1.15762 0.54025 1.79681 1.79460 1.79832 0.20776 0.21071 0.20899 0.71140 0.65419 0.71649 0.23394 0.50805 0.44127 1.13288 0.85886 0.98322 1.01946 0.90165 1.17497 1.18204 0.31933 0.46753 0.46122 1.13287 0.85887 0.98219 1.02016 0.91722 1.14310 1.20053 0.32375 0.45639 0.47385 1.15951 0.83064 0.82989 0.86302 0.96353 0.88366 1.13607 0.14570 0.29291 0.45977 1.15981 0.83019 0.89005 0.78268 0.99882 1.01882 0.88918 0.07941 0.11739 0.29328 1.17444 0.81401 0.77664 0.27624 0.86735 0.83913 0.83094 -0.15688 0.01121 0.18987 1.17433 0.81392 0.76181 0.30623 0.90249 0.85355 0.83587 -0.09188 -0.06102 0.20675 1.17449 0.81374 0.71682 0.98279 0.90050 0.96449 0.68414 0.12295 0.24868 0.15888 1.17432 0.81394 0.76310 0.37893 0.84751 0.92738 0.82831 -0.01638 0.02377 0.21787 1.17437 0.81399 0.75524 0.37144 0.87296 0.90848 0.81454 -0.13217 -0.25672 0.10915 1.17434 0.81408 0.74845 0.55037 0.88827 0.95726 0.78357 0.04407 0.14231 0.23492 1.17438 0.81406 0.75278 0.55785 0.91974 0.93496 0.76106 0.02416 0.17412 0.22986 1.17433 0.81418 0.74175 0.80346 0.99679 0.96188 0.72110 0.20211 0.20901 0.08692 1.17442 0.81413 0.75580 0.53924 0.93902 0.90356 0.75478 0.13955 -0.04860 0.24411 1.17441 0.81416 0.75477 0.52750 0.91663 0.92464 0.76402 0.02984 0.07057 0.24589 1.17441 0.81402 0.75506 0.55971 0.89174 0.92906 0.78374 0.09279 0.19823 0.20756 1.17440 0.81398 0.75714 0.56598 0.92645 0.90465 0.77589 0.11161 0.08025 0.21956 1.17441 0.81414 0.75486 0.52840 0.90643 0.90840 0.79301 0.12216 0.00459 0.22545 1.17441 0.81412 0.75455 0.53393 0.89118 0.93074 0.78481 -0.00449 0.16294 0.19939 1.17444 0.81414 0.75826 0.53769 0.91096 0.90859 0.77513 0.13177 0.02783 0.19234 0.50326 0.14040 0.50877 0.20771 0.51193 0.23299 0.49990 0.20705 0.49085 0.20535 0.49988 0.21887 0.51480 0.25438 0.51501 0.25235 0.51521 0.24556 0.50967 0.20112 0.51558 0.25284 0.51559 0.25505 0.51558 0.25250 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 Cl S O O N 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 -0.137170 1.067729 -0.501151 -0.508932 -0.564695 -0.059627 0.377036 0.297937 -0.767472 0.041250 0.568725 -0.337646 -0.342962 -0.711527 -0.216004 -0.222443 -0.406327 -0.329923 -0.231855 -0.241565 -0.231163 0.356343 0.283518 0.255080 0.293044 0.303800 0.281249 0.230818 0.232640 0.239228 0.289208 0.231590 0.229352 0.231914 0.00000 -4.79677501e-01 1.94467600e-01 7.09127197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2192 0.4943 1.8024 2.2315 -119.5481 -128.1832 -143.9729 1.7263 -12.8598 -10.4257 11.0200 2.3849 -13.4048 1.7263 -12.8598 -10.4257 14.9320 156.4725 -5.4412 -9.5897 87.2238 -28.9102 -6.4468 34.5074 46.3232 31.2672 -5650.3553 -2839.9271 -783.6398 -287.9394 -161.2903 -232.2500 -56.7007 15.6702 84.1889 -1451.4655 -1260.3549 -645.0978 -5.1808 -71.4304 -73.4362 0 -1696.0609716 9.534E-9 7.465E-5 8.1930749,1.7730789,-9.9661537,1.283462,-9.5609512,-7.7512426 C01 [X(C15H13Cl1N2O2S1)] -0.4796775 0.1944676 0.7091272 @ -0.000026656 -0.000031291 0.000093379 0.000082308 0.000162396 0.000119061 -0.000241943 -0.000021424 -0.000110641 0.000201124 -0.000093376 -0.000096378 0.000013961 0.000111457 -0.000030365 0.000066742 0.000038196 0.000049608 -0.000167286 -0.000192868 -0.000046048 -0.000018306 0.000007269 0.000104967 0.000159573 0.000077763 -0.000147007 -0.000014106 -0.000048116 -0.000000483 0.000134858 -0.000207596 -0.000049417 -0.000012067 0.000036898 -0.000062299 -0.000021130 -0.000025135 -0.000019524 -0.000045712 0.000021238 0.000257416 -0.000032719 -0.000075197 -0.000010556 0.000026775 0.000028288 0.000002588 -0.000113659 0.000071757 0.000044174 -0.000009510 0.000042317 0.000001170 0.000051883 0.000057847 -0.000018374 -0.000067723 0.000065984 0.000022070 0.000042561 -0.000066766 -0.000030288 -0.000050732 0.000063467 0.000078650 0.000009909 -0.000034991 0.000017594 0.000007303 0.000009482 0.000000897 -0.000000465 -0.000023442 -0.000016583 0.000048024 -0.000003557 -0.000078770 -0.000047991 -0.000024293 -0.000053065 -0.000006063 0.000014347 -0.000006189 -0.000015249 0.000004978 0.000000552 -0.000011360 -0.000008909 -0.000005257 0.000012870 0.000020776 -0.000002886 0.000008010 -0.000004408 -0.000003263 0.000020209 0.000011850 -0.000000521 0.000016569 0.000015061 -0.000004214 307.69069999999977 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000265674 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.69069999999977 0 1 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25953.inp" -scrdir="/scratch/" chk=000265674-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 000265674 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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| 0.000287 0.000082 0.028769 0.008973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.739763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.6563148949 252 580 252 83 83 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 34 34 34 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 0 307.69069999999977 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.968387 0.000000 5.540463 1.616141 0.000000 3.876545 1.617291 2.808026 0.000000 3.486526 1.911297 2.848516 2.842728 0.000000 3.673192 4.137396 5.061856 4.660310 2.274222 0.000000 2.804760 3.019648 4.196395 3.366941 1.426553 1.341743 0.000000 4.591638 2.932001 3.222787 4.123104 1.415422 2.336533 2.300641 0.000000 2.026297 3.429559 4.883577 3.114173 2.550938 2.535367 1.486634 3.721007 0.000000 4.637532 4.104197 4.612320 5.027200 2.248700 1.409478 2.209918 1.435165 3.665721 0.000000 2.867128 4.864403 6.260686 4.326486 3.875045 3.094693 2.583475 4.857314 1.496802 4.445238 0.000000 5.816907 3.480582 3.103594 4.894588 2.600980 3.675363 3.699550 1.412637 5.079180 2.491705 6.255426 0.000000 5.895210 5.370777 5.628083 6.388982 3.599679 2.547686 3.591963 2.474417 5.007386 1.413575 5.614281 2.904864 0.000000 3.592014 1.905810 2.878751 2.888728 2.938112 4.852023 3.819200 3.789610 4.069574 4.845572 5.544630 4.236735 6.032477 0.000000 6.827996 4.881932 4.452676 6.259755 3.786162 4.195039 4.615931 2.398999 6.082112 2.801793 7.098259 1.410533 2.468293 5.528982 0.000000 6.866546 5.667039 5.541478 6.895549 4.175513 3.769527 4.581207 2.797669 6.059465 2.413840 6.836499 2.483326 1.407230 6.299664 1.426838 0.000000 3.670576 5.492998 6.887632 4.549483 4.889536 4.436120 3.776368 6.000602 2.491955 5.733074 1.421861 7.355127 6.925570 6.257565 8.286519 8.109181 0.000000 3.604270 5.892624 7.206190 5.597571 4.550044 3.021864 3.127966 5.213995 2.571005 4.416581 1.421078 6.611965 5.319739 6.482123 7.208854 6.669312 2.452185 0.000000 4.839045 6.887860 8.247628 5.919034 6.185199 5.405684 4.981540 7.194101 3.802325 6.748174 2.460911 8.562469 7.810112 7.651474 9.390941 9.069443 1.410257 2.834822 0.000000 4.782036 7.207107 8.513086 6.753433 5.917679 4.319156 4.506159 6.551077 3.848271 5.671642 2.450991 7.932641 6.429794 7.832084 8.455667 7.809720 2.818746 1.409885 2.447810 0.000000 5.304092 7.641265 8.978698 6.895627 6.622431 5.359987 5.278909 7.433355 4.333746 6.724370 2.838869 8.819710 7.596910 8.348406 9.468826 8.939177 2.443852 2.453601 1.414140 1.415336 0.000000 2.446176 2.934004 4.411043 2.187194 2.690051 3.384322 2.140976 4.038419 1.099345 4.311936 2.162629 5.272000 5.705103 3.771888 6.429108 6.614755 2.580214 3.474039 3.987729 4.610563 4.820362 0.000000 6.173391 3.202276 2.389410 4.692471 2.975284 4.533907 4.290487 2.198148 5.525126 3.489574 6.813346 1.092182 3.996503 3.949463 2.188314 3.475726 7.797754 7.345117 9.073237 8.686416 9.471898 5.517246 0.000000 6.272314 6.279358 6.655041 7.169739 4.426206 2.854890 4.109291 3.466618 5.388751 2.180080 5.732794 3.998810 1.094021 6.901679 3.470758 2.193739 7.058499 5.168928 7.778223 6.116451 7.369471 6.209728 5.090386 0.000000 4.335517 2.435740 3.120733 3.100839 3.888568 5.893252 4.790991 4.757343 4.874752 5.889875 6.315268 5.061792 7.072890 1.099445 6.378971 7.262223 6.852565 7.362138 8.246869 8.670604 9.065859 4.389367 4.587367 7.968927 0.000000 2.583378 2.441582 3.758148 3.023457 3.006779 4.530788 3.474632 4.022040 3.455148 4.804546 4.854054 4.755925 6.049831 1.101022 5.982632 6.536310 5.576064 5.764557 6.932197 7.079847 7.590669 3.282788 4.688623 6.793149 1.841120 0.000000 4.154595 2.443658 2.982460 3.770394 3.055940 4.863677 4.071027 3.498085 4.639166 4.586929 6.114332 3.686901 5.598436 1.098573 4.860714 5.691320 6.992785 6.879867 8.368568 8.271076 8.935781 4.532820 3.393482 6.508252 1.831557 1.835986 0.000000 7.804062 5.573392 4.874130 7.010590 4.728085 5.289873 5.664177 3.396551 7.113284 3.896971 8.167656 2.163050 3.448379 6.155869 1.095465 2.180327 9.329932 8.302888 10.450446 9.545470 10.550254 7.393955 2.508095 4.363845 6.903082 6.730740 5.400493 0.000000 7.860056 6.746688 6.539464 7.984487 5.268727 4.696052 5.613621 3.892249 7.078232 3.412615 7.767005 3.460295 2.169307 7.333529 2.181237 1.094966 9.053259 7.472881 9.941906 8.529530 9.709394 7.673842 4.361962 2.530815 8.286049 7.574015 6.665914 2.492453 0.000000 3.751589 5.097539 6.479966 3.910641 4.885718 4.936297 4.024340 6.132572 2.673315 6.118196 2.181712 7.413097 7.405067 5.897716 8.476994 8.480003 1.096836 3.445090 2.175222 3.915568 3.437624 2.294037 7.706857 7.677779 6.342804 5.285851 6.749954 9.474231 9.478612 0.000000 3.643960 5.828605 7.058283 5.836515 4.255872 2.367866 2.864257 4.676614 2.797987 3.695343 2.174915 6.035417 4.457534 6.313031 6.489483 5.835655 3.439478 1.092321 3.927004 2.181119 3.446913 3.848640 6.863549 4.229806 7.285267 5.635777 6.541010 7.582374 6.587680 4.343620 0.000000 5.633512 7.524794 8.859860 6.382236 7.022398 6.424378 5.908303 8.094548 4.666706 7.738114 3.451436 9.434914 8.826978 8.318574 10.317582 10.056161 2.175043 3.930084 1.095266 3.442507 2.181428 4.654637 9.876497 8.822946 8.809618 7.619629 9.114314 11.359321 10.942197 2.503008 5.022243 0.000000 5.550609 8.043828 9.300885 7.719297 6.605882 4.749288 5.191529 7.064394 4.737575 6.016461 3.441979 8.406289 6.563089 8.617503 8.769785 7.965429 3.914299 2.171165 3.439987 1.095554 2.178619 5.587926 9.244220 6.073846 9.510273 7.862307 8.960686 9.849385 8.572350 5.011119 2.510176 4.347672 0.000000 6.334817 8.724210 10.046123 7.937551 7.700494 6.357767 6.352462 8.472174 5.429414 7.703201 3.934693 9.849314 8.491847 9.436473 10.445597 9.848821 3.437573 3.445055 2.180262 2.182091 1.095827 5.892251 10.523002 8.177409 10.141066 8.664753 10.027393 11.524464 10.566732 4.343613 4.351955 2.514507 2.510653 0.000000 C15H13ClN2O2S 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 0 307.69069999999977 AuxInfo=1/0/N:14,21,19,20,16,15,17,18,13,12,11,10,8,9,7,1,6,5,3,4,2/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.2,19.1,20.1/rA:34ClSO1O1NN2C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s5;s1s7;s6s8;s9;s8;s10;s2;s12;s13s15;s11;s11;s17;s18;s19s20;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3809025 0.1905364 0.1458217 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 11074 LenP2D= 34432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1695.33910481533 -1694.51721464445 0.821890170872 -1695.72386962197 -1.206654977517 -1695.81526239996 -0.091392777992 -1695.94594010538 -0.130677705415 -1696.03429998071 -0.088359875333 -1696.05437120011 -0.020071219396 -1696.06022748101 -0.005856280901 -1696.06061758398 -0.000390102976 -1696.06071636948 -0.000098785501 -1696.06072712869 -0.000010759204 -1696.06094334671 -0.000216218025 -1696.06094619875 -0.000002852035 -1696.06094338396 0.000002814787 -1696.06094705537 -0.000003671406 -1696.06094744077 -0.000000385402 -1696.06094745055 -0.000000009778 -1696.06094745223 -0.000000001682 -1696.06094745234 -0.000000000107 -1696.06094745231 0.000000000031 -1696.06094745234 -0.000000000033 -1696.06094745 21 1.689623958866e+03 -7.809074996171e+03 2.513733774958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 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= 770000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.99D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.08D+02 3.94D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.36D+00 1.61D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.42D-04 2.96D-03. 87 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.14D-07 3.72D-05. 18 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.67D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.10D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.737 -11.461 250.277 -9.564 5.427 134.017 620.527 -18.049 558.616 -6.036 36.848 275.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4175.600S Sun Mar 4 22:47:42 2018 -100.68301 -88.34242 -18.80464 -18.80443 -14.08896 -14.01915 -10.00192 -9.98482 -9.97558 -9.96968 -9.95085 -9.93062 -9.92539 -9.92258 -9.92206 -9.91929 -9.91665 -9.91617 -9.91383 -9.91181 -9.90869 -9.16132 -7.93278 -6.98617 -6.97448 -6.97369 -5.95252 -5.95167 -5.94960 -1.01787 -0.95541 -0.92279 -0.82771 -0.80003 -0.78479 -0.75763 -0.74667 -0.70169 -0.69244 -0.68802 -0.68121 -0.64276 -0.63263 -0.57710 -0.56785 -0.55354 -0.54884 -0.52882 -0.50030 -0.48103 -0.47008 -0.46673 -0.45375 -0.44200 -0.43840 -0.42389 -0.42134 -0.41517 -0.41337 -0.40715 -0.40412 -0.38748 -0.38107 -0.37760 -0.36984 -0.34195 -0.33925 -0.32770 -0.32019 -0.31317 -0.30657 -0.29775 -0.29180 -0.28114 -0.28058 -0.27394 -0.26397 -0.25509 -0.24434 -0.23278 -0.23101 -0.22601 -0.22175 -0.13681 -0.11026 -0.08028 -0.05921 -0.04973 -0.04321 -0.02769 -0.02503 -0.02155 0.02104 0.06468 0.08474 0.08959 0.09731 0.09826 0.11042 0.11844 0.12163 0.12394 0.12711 0.12922 0.13468 0.14233 0.15268 0.15724 0.17045 0.17228 0.18093 0.18870 0.19750 0.20573 0.21152 0.21706 0.22103 0.22716 0.23501 0.24225 0.26144 0.26526 0.26833 0.27262 0.27962 0.28306 0.29413 0.30592 0.31307 0.32025 0.32492 0.33129 0.34310 0.34342 0.35326 0.35672 0.35935 0.36327 0.36520 0.36770 0.37425 0.38312 0.38918 0.39191 0.39612 0.40125 0.40597 0.41539 0.41963 0.42137 0.42629 0.43239 0.45351 0.45877 0.46367 0.48006 0.48361 0.48820 0.49990 0.51581 0.52344 0.54228 0.55325 0.57696 0.58530 0.59544 0.60570 0.60736 0.61216 0.61654 0.62833 0.63757 0.64186 0.64226 0.65184 0.66773 0.67825 0.68435 0.69363 0.71891 0.73058 0.73572 0.74934 0.77553 0.78733 0.80117 0.80769 0.84526 0.86168 0.88044 0.90537 0.90658 0.91486 0.92399 0.93212 0.94297 0.95431 0.97643 0.99609 1.00435 1.01972 1.03549 1.04045 1.05086 1.07083 1.08241 1.11284 1.14005 1.14740 1.15633 1.17624 1.20785 1.21849 1.25292 1.28082 1.31104 1.34848 1.39484 1.42579 1.46247 1.49341 1.51015 1.55152 5.02680 5.04647 5.08129 5.91792 5.95048 5.97863 7.25175 8.72237 22.27798 22.36240 22.47453 22.49053 22.52570 22.54559 22.54850 22.56474 22.61772 22.63700 22.65953 22.67518 22.68805 22.75797 22.76993 31.48029 31.55868 41.38616 41.41242 191.47424 217.59501 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 Cl S O O N 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 -0.137119 1.067836 -0.501191 -0.508951 -0.564806 -0.059607 0.376899 0.298374 -0.767479 0.041290 0.568738 -0.337927 -0.342924 -0.711563 -0.216030 -0.222499 -0.406360 -0.329888 -0.231808 -0.241559 -0.231196 0.356324 0.283545 0.255056 0.293042 0.303809 0.281241 0.230796 0.232659 0.239217 0.289233 0.231574 0.229353 0.231924 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 Cl S O O N N C C C C C C C C C C C C C C C -0.137119 1.067836 -0.501191 -0.508951 -0.564806 -0.059607 0.376899 0.298374 -0.411155 0.041290 0.568738 -0.054383 -0.087868 0.166529 0.014766 0.010160 -0.167143 -0.040655 -0.000234 -0.012206 0.000728 0.00000 -4.49301688e-01 2.11781997e-01 7.23947202e-01 3.12736652e+02 -1.14606599e+01 2.50276706e+02 -9.56356207e+00 5.42737846e+00 1.34016887e+02 -8.2128 -7.2541 -0.0009 0.0011 0.0016 5.9920 26.4398 38.1498 43.9814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3570 38.1065 43.9054 60.8299 74.5889 87.0566 120.3425 140.2000 152.3716 178.3094 185.3759 187.4470 203.1345 242.3975 251.3456 262.2673 271.3665 283.2757 326.1735 345.9223 386.5819 401.1893 426.0283 451.3176 481.9590 544.3095 559.5989 570.0302 577.2723 611.9831 619.4525 629.8088 682.5966 697.8484 734.7919 756.0538 772.6750 783.9843 818.3049 825.1852 853.6098 866.3969 868.7834 899.3058 920.1434 936.2840 951.7343 970.2798 982.8467 985.9663 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