Gaussian 09 GINC-KIMIK2022 CBGUSER 000296158 EM64L-G09RevD.01 17-Apr-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 288.2370999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15266.inp" -scrdir="/scratch/" chk=000296158.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296158 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 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 1 31.9720718 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 18 19 20 20 20 21 2 3 6 7 19 10 21 34 35 8 9 12 22 13 23 12 13 15 16 19 24 25 17 18 20 17 26 18 27 28 29 21 30 31 32 33 1.4498 1.449 1.7202 1.722 1.21 1.4253 1.281 1.0174 1.0173 1.4003 1.3998 1.3935 1.097 1.3939 1.0972 1.4087 1.4089 1.4028 1.4087 1.4797 1.0898 1.0879 1.4048 1.4071 1.4916 1.3949 1.0919 1.3915 1.0944 1.0887 1.0888 1.526 1.1001 1.0983 1.1014 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 10 1 1 34 1 1 8 7 7 12 7 7 13 5 5 12 15 15 16 8 8 10 9 9 10 17 17 18 11 11 17 11 11 18 14 14 15 14 14 16 4 4 11 14 14 14 30 30 31 5 5 19 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 6 7 6 7 7 21 34 35 35 8 9 9 12 22 22 13 23 23 12 13 13 16 19 19 10 24 24 10 25 25 18 20 20 17 26 26 18 27 27 15 28 28 16 29 29 11 21 21 30 31 32 31 32 32 19 33 33 121.1364 105.622 109.2988 105.6253 109.5024 104.2341 124.5082 118.1949 118.1966 109.077 120.0038 119.8708 120.1246 120.3856 120.058 119.5516 120.422 119.9977 119.5754 119.3927 119.5936 120.7313 119.3947 122.8468 117.7454 119.1894 120.5892 120.2164 119.1436 120.4415 120.4109 119.4541 120.7006 119.8434 120.2257 120.4171 119.3499 120.4152 119.1637 120.4208 120.3635 119.9756 119.66 120.1372 119.9338 119.9277 124.003 117.987 117.8539 111.7112 113.0602 110.9723 106.9407 106.9129 106.9012 118.9792 128.1998 112.7543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 21 21 10 10 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 5 5 13 13 5 5 12 12 16 16 19 19 15 15 19 19 15 15 16 16 18 18 20 20 17 17 20 20 17 17 17 18 18 18 11 11 26 26 11 11 27 27 4 4 11 11 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 21 21 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 34 35 34 35 34 35 8 9 8 9 8 9 12 13 19 33 12 22 12 22 13 23 13 23 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 17 26 17 26 18 27 18 27 4 21 4 21 15 28 15 28 16 29 16 29 30 31 32 30 31 32 14 28 14 28 14 29 14 29 5 33 5 33 132.3499 -2.7367 2.8766 -132.21 -112.5011 112.4123 -158.9026 20.7845 -24.0547 155.6324 88.5661 -91.7468 93.4158 -92.642 -176.6793 0.1181 179.839 0.638 0.1527 -179.0483 -179.7964 -0.6012 -0.1096 179.0855 0.222 179.4192 179.4271 -1.3757 -0.3065 -179.5838 -179.505 1.2176 173.2258 -5.9745 -0.6458 -179.8461 -173.1717 6.1059 0.6877 179.9653 0.8551 -178.1545 179.5057 0.4961 -1.182 178.6118 -179.9011 -0.1072 -160.5851 24.0554 18.0865 -157.273 -0.4159 179.2376 -179.9242 -0.2707 0.0908 -179.4923 179.6034 0.0203 -129.1771 -8.4882 111.6155 51.3164 172.0053 -67.8909 -0.0618 -179.7164 178.9583 -0.6963 0.7105 -179.7064 -179.0808 0.5024 105.5836 -71.6876 -78.7723 103.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9824 LenP2D= 30901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.31D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00480 0.00855 0.00924 0.01029 0.01393 0.01545 0.01690 0.01833 0.01946 0.02000 0.02008 0.02043 0.02057 0.02070 0.02088 0.02090 0.02102 0.02114 0.02122 0.02132 0.02136 0.02145 0.02177 0.03082 0.03438 0.03737 0.04911 0.07171 0.07310 0.10726 0.10872 0.12666 0.14431 0.15745 0.15861 0.15938 0.15978 0.15998 0.16000 0.16001 0.16001 0.16002 0.16009 0.16017 0.16113 0.16270 0.18694 0.19443 0.21216 0.21998 0.22043 0.22545 0.22983 0.23388 0.24020 0.24407 0.24985 0.25008 0.25116 0.25493 0.26077 0.27280 0.29180 0.30430 0.33282 0.33458 0.33585 0.33725 0.33915 0.34006 0.34031 0.34177 0.34313 0.34656 0.34868 0.34931 0.34965 0.35099 0.40727 0.40994 0.41471 0.41726 0.42270 0.44217 0.44570 0.44671 0.44760 0.44949 0.45622 0.45779 0.46128 0.46709 0.47763 0.54608 0.58249 0.72548 0.96200 0.99746 RFO step: Lambda=-2.05977441D-08. 1 2 0.00041941 0.00000013 0.00000018 0.00000017 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 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 3.07784 3.07819 3.48034 3.55290 2.41450 2.68546 2.46811 1.95347 1.95351 2.65309 2.65571 2.66214 2.06857 2.65969 2.06802 2.69425 2.68832 2.68915 2.69546 2.81578 2.06961 2.06699 2.68083 2.69096 2.86536 2.66466 2.06426 2.65123 2.06952 2.07196 2.07259 2.85354 2.08930 2.08424 2.09192 2.09769 2.16066 1.85488 1.87840 1.85919 1.87596 1.80390 2.11750 1.88563 1.88341 1.97626 2.06086 2.06251 2.15976 2.05873 2.10115 2.12308 2.05632 2.10330 2.12347 2.14161 2.04740 2.09322 2.07090 2.16799 2.04429 2.09696 2.09154 2.09420 2.10102 2.11006 2.07204 2.06174 2.11695 2.10447 2.09658 2.07973 2.10687 2.10684 2.06117 2.11518 2.11923 2.08055 2.08340 2.11108 2.08239 2.08972 2.11725 1.99187 2.17406 1.94180 1.94975 1.93649 1.88668 1.86562 1.88009 2.19935 2.14743 1.93638 2.24874 0.10606 -0.08501 -2.22769 -2.05920 2.08131 -2.73955 0.39091 -0.37642 2.75403 1.58554 -1.56719 0.68698 -2.50158 -3.06095 0.08844 3.12283 0.00393 -0.00696 -3.12586 -3.14144 -0.01406 -0.01167 3.11571 0.00889 3.11679 3.12749 -0.04780 0.02832 -3.12673 -3.09888 0.02925 3.10102 -0.00683 0.00758 -3.10026 -3.12277 0.03199 -0.02678 3.12798 0.00002 -3.13898 -3.14095 0.00323 -0.00127 -3.14123 3.13975 -0.00021 -3.11710 0.02290 0.02510 -3.11808 0.00084 -3.14093 -3.13382 0.00760 -0.00209 3.13899 3.13262 -0.00949 -2.25247 -0.14218 1.95604 0.89623 3.00652 -1.17845 0.00017 -3.14124 3.13913 -0.00229 0.00234 -3.13874 -3.14094 0.00117 3.07867 -0.06993 -0.06143 3.07316 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 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 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00010 0.00000 -0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00005 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3.55285 2.41450 2.68545 2.46815 1.95342 1.95347 2.65310 2.65571 2.66213 2.06856 2.65969 2.06801 2.69427 2.68834 2.68915 2.69547 2.81579 2.06962 2.06700 2.68083 2.69096 2.86537 2.66467 2.06425 2.65125 2.06952 2.07195 2.07259 2.85359 2.08931 2.08425 2.09192 2.09765 2.16074 1.85488 1.87837 1.85914 1.87591 1.80397 2.11749 1.88579 1.88360 1.97650 2.06082 2.06252 2.15978 2.05872 2.10113 2.12311 2.05630 2.10334 2.12346 2.14170 2.04732 2.09320 2.07088 2.16808 2.04423 2.09698 2.09153 2.09418 2.10104 2.11009 2.07198 2.06174 2.11696 2.10446 2.09659 2.07974 2.10685 2.10686 2.06116 2.11516 2.11923 2.08055 2.08341 2.11107 2.08240 2.08971 2.11719 1.99187 2.17413 1.94180 1.94976 1.93650 1.88666 1.86562 1.88009 2.19925 2.14743 1.93648 2.24887 0.10569 -0.08494 -2.22812 -2.05908 2.08092 -2.73933 0.39116 -0.37616 2.75433 1.58575 -1.56694 0.68694 -2.50188 -3.06120 0.08862 3.12289 0.00391 -0.00693 -3.12591 -3.14152 -0.01409 -0.01171 3.11572 0.00881 3.11670 3.12749 -0.04781 0.02843 -3.12668 -3.09883 0.02925 3.10090 -0.00694 0.00773 -3.10011 -3.12268 0.03213 -0.02694 3.12788 0.00003 -3.13894 -3.14082 0.00340 -0.00124 -3.14117 3.13966 -0.00027 -3.11783 0.02209 0.02450 -3.11877 0.00085 -3.14090 -3.13387 0.00756 -0.00207 3.13901 3.13271 -0.00940 -2.25197 -0.14171 1.95653 0.89666 3.00692 -1.17802 0.00014 -3.14129 3.13907 -0.00236 0.00229 -3.13878 -3.14101 0.00110 3.07894 -0.07004 -0.06109 3.07312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.002019 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.849767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 18 19 20 20 20 21 2 3 6 7 19 10 21 34 35 8 9 12 22 13 23 12 13 15 16 19 24 25 17 18 20 17 26 18 27 28 29 21 30 31 32 33 1.6287 1.6289 1.8417 1.8801 1.2777 1.4211 1.3061 1.0337 1.0338 1.404 1.4053 1.4087 1.0946 1.4074 1.0943 1.4257 1.4226 1.423 1.4264 1.49 1.0952 1.0938 1.4186 1.424 1.5163 1.4101 1.0924 1.403 1.0951 1.0964 1.0968 1.51 1.1056 1.1029 1.107 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 10 1 1 34 1 1 8 7 7 12 7 7 13 5 5 12 15 15 16 8 8 10 9 9 10 17 17 18 11 11 17 11 11 18 14 14 15 14 14 16 4 4 11 14 14 14 30 30 31 5 5 19 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 6 7 6 7 7 21 34 35 35 8 9 9 12 22 22 13 23 23 12 13 13 16 19 19 10 24 24 10 25 25 18 20 20 17 26 26 18 27 27 15 28 28 16 29 29 11 21 21 30 31 32 31 32 32 19 33 33 123.7968 106.277 107.6244 106.5237 107.4848 103.3561 121.3236 108.0384 107.9112 113.2312 118.0784 118.173 123.7453 117.9564 120.387 121.6434 117.8185 120.5104 121.6659 122.7055 117.3072 119.9328 118.6538 124.2169 117.1293 120.1471 119.8361 119.9886 120.3793 120.8973 118.719 118.1293 121.2923 120.5772 120.1251 119.1599 120.7149 120.7131 118.0961 121.1907 121.4227 119.207 119.3703 120.9559 119.312 119.7321 121.3094 114.126 124.5645 111.2568 111.7125 110.9529 108.099 106.8922 107.7214 126.0136 123.0386 110.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 21 21 10 10 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 5 5 13 13 5 5 12 12 16 16 19 19 15 15 19 19 15 15 16 16 18 18 20 20 17 17 20 20 17 17 17 18 18 18 11 11 26 26 11 11 27 27 4 4 11 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 21 21 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 34 35 34 35 34 35 8 9 8 9 8 9 12 13 19 33 12 22 12 22 13 23 13 23 10 24 10 24 10 25 10 25 8 24 8 24 9 25 9 25 17 26 17 26 18 27 18 27 4 21 4 21 15 28 15 28 16 29 16 29 30 31 32 30 31 32 14 28 14 28 14 29 14 29 5 33 5 128.8435 6.077 -4.8705 -127.6371 -117.9833 119.2501 -156.9646 22.3972 -21.5675 157.7943 90.8448 -89.7933 39.3609 -143.3301 -175.3793 5.0674 178.9247 0.2249 -0.3988 -179.0985 -179.9915 -0.8057 -0.6686 178.5171 0.5094 178.5788 179.192 -2.7387 1.6229 -179.1483 -177.5529 1.6759 177.6752 -0.3913 0.4344 -177.632 -178.9215 1.833 -1.5344 179.2201 0.0013 -179.8501 -179.9634 0.1852 -0.0728 -179.9792 179.8944 -0.012 -178.5966 1.3121 1.4382 -178.6531 0.0481 -179.9619 -179.5545 0.4355 -0.1199 179.851 179.4857 -0.5435 -129.0571 -8.1464 112.073 51.35 172.2607 -67.5199 0.01 -179.98 179.859 -0.131 0.1341 -179.8366 -179.9624 0.0669 176.3946 -4.0065 -3.52 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2370999999998 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449822 0.000000 1.449008 2.524711 0.000000 8.921523 9.605376 9.305666 0.000000 5.930744 6.564256 6.570668 3.226338 0.000000 1.720238 2.530700 2.530139 9.614003 6.532892 0.000000 1.721980 2.591796 2.594386 7.224028 4.209450 2.716828 0.000000 2.708790 3.854471 2.959002 6.441579 3.714195 3.499236 1.400283 0.000000 2.706575 2.939415 3.845271 6.852566 3.715908 3.529113 1.399774 2.426441 0.000000 4.510923 5.173282 5.178643 4.514747 1.425343 5.208716 2.788944 2.416876 2.416787 0.000000 9.011988 9.423647 9.734162 2.378229 3.232767 9.600648 7.307996 6.934794 6.517491 4.575953 0.000000 4.006571 4.992775 4.334975 5.060121 2.446861 4.706275 2.424198 1.393524 2.807688 1.408744 5.650102 0.000000 4.005584 4.319326 4.988220 5.578183 2.449529 4.729536 2.424514 2.808385 1.393890 1.408934 5.123977 2.449121 0.000000 10.934224 11.110532 11.877676 5.041036 5.638282 11.367047 9.320951 9.227353 8.272041 6.820295 2.811248 8.067527 6.943301 0.000000 8.572539 8.849536 9.471871 3.624278 3.246918 9.050794 6.928366 6.798279 5.952652 4.392322 1.402846 5.652668 4.590051 2.429094 0.000000 10.408148 10.809971 11.099845 2.844513 4.593170 11.005037 8.701855 8.285813 7.915105 5.956707 1.408734 6.971685 6.522172 2.425402 2.427442 0.000000 9.618029 9.772094 10.615832 4.788864 4.596278 10.014476 8.037737 8.037190 6.950034 5.654909 2.425693 6.957150 5.652932 1.404834 1.394924 2.796647 0.000000 11.283622 11.575813 12.089149 4.228749 5.628251 11.810142 9.607506 9.328187 8.689087 6.939535 2.430177 8.064697 7.308444 1.407129 2.801966 1.391536 2.428507 0.000000 8.269815 8.834702 8.814373 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7.216980 11.448805 10.041629 9.442639 7.647910 4.768302 5.610854 2.417914 3.820599 1.787871 0.000000 13.088877 13.570244 13.988400 6.960972 7.431406 13.208837 11.295788 10.979211 10.505582 8.722042 4.881795 9.716083 9.173108 2.173717 4.466371 4.232560 3.239965 2.924696 6.336858 1.106999 7.410297 11.806752 11.026162 9.606213 8.601730 5.354083 5.022416 3.450825 2.906745 1.777383 1.784711 0.000000 6.708319 7.527322 6.920731 2.433779 2.125768 7.670832 4.953027 4.092748 4.928934 2.666817 3.562755 2.801301 3.926548 6.389528 4.229330 4.655476 5.631831 5.953592 2.170455 7.897766 1.110051 4.667659 5.914298 2.424511 4.362651 3.914966 4.672609 6.316664 6.822352 8.411750 8.277316 8.396434 0.000000 2.374782 3.491954 2.690194 10.360048 7.370228 1.033730 3.569250 4.046140 4.538771 6.030237 10.374462 5.317546 5.689832 12.294571 9.947832 11.759060 10.977827 12.631662 9.646050 13.450299 8.217126 3.786325 4.669599 5.957950 6.556298 8.931303 12.205666 10.855391 13.688710 14.310187 13.239583 13.860259 8.106052 0.000000 2.373106 2.682843 3.487419 10.670580 7.369521 1.033755 3.577821 4.553323 4.050819 6.044024 10.381021 5.716480 5.316461 12.067603 9.769541 11.797735 10.687665 12.557346 9.813036 13.130765 8.390901 4.679424 3.790125 6.572237 5.972345 8.697090 12.357466 10.428412 13.643609 13.961581 12.799925 13.625179 8.434627 1.726345 0.000000 0.8000688 0.0847139 0.0789731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9700 LenP2D= 30467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1311.07882498507 -1311.01558312369 0.063241861382 -1311.48929716920 -0.473714045513 -1311.53344401896 -0.044146849761 -1311.68970170773 -0.156257688764 -1311.70536095959 -0.015659251861 -1311.70956452244 -0.004203562849 -1311.70999443697 -0.000429914537 -1311.71008526625 -0.000090829271 -1311.71008899123 -0.000003724981 -1311.71012766772 -0.000038676497 -1311.71012724983 0.000000417892 -1311.71012793279 -0.000000682956 -1311.71012797893 -0.000000046140 -1311.71012799639 -0.000000017457 -1311.71012799881 -0.000000002427 -1311.71012799885 -0.000000000037 -1311.71012799885 0.000000000002 -1311.71012799884 0.000000000011 -1311.71012800 19 1.308374337386e+03 -6.329267739894e+03 2.082550685844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19136622e+00 -1.21192104e+00 6.50112227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 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 1 -0.054044975 -0.009562046 0.099154434 0.013940727 -0.148725902 -0.104260371 0.098110130 0.151176651 -0.032568445 -0.018662542 0.079846597 0.003878597 0.016310605 -0.007700254 0.003578972 0.012855563 -0.013882373 0.043219127 -0.056830935 0.015100205 0.002640509 0.011526856 0.011137799 0.002655724 0.004107070 -0.015501590 -0.004388746 -0.016676516 0.004956577 0.003607293 0.001949539 0.007240295 0.002079364 -0.000999184 0.002796542 0.000977798 -0.001250815 -0.000421647 0.000187276 -0.003026474 -0.006699012 0.000372992 0.012933696 -0.006109477 -0.000426065 -0.006060602 0.010869288 -0.001467499 0.001126618 -0.003492682 0.001078369 -0.002554608 0.003664712 -0.000600285 0.021221840 -0.070883851 -0.008034912 -0.009220205 -0.009925838 0.001325419 -0.018182681 0.005090454 -0.001956963 0.000268479 -0.001297977 -0.001091305 0.001136322 0.001485938 -0.000311210 -0.001445682 0.002035022 0.000886700 -0.003288994 -0.002373485 -0.000425938 0.001570274 0.000906828 0.000140853 0.001296363 0.001066576 -0.000342959 0.000203726 -0.004609456 0.001050386 -0.004934831 0.000405746 -0.000777317 -0.002875450 0.000926735 -0.002525216 0.002936758 -0.002334521 0.000469067 -0.002806878 0.000799536 0.002709513 0.008531247 0.000194321 -0.002927231 -0.000297898 0.013871354 -0.001117115 -0.006866544 -0.010051064 -0.006790814 0.151176651 0.030922231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.79381787208 -1311.79385393747 -0.000036065393 -1311.79384910620 0.000004831269 -1311.79385440385 -0.000005297642 -1311.79385452873 -0.000000124884 -1311.79385454377 -0.000000015036 -1311.79385454789 -0.000000004127 -1311.79385454788 0.000000000014 -1311.79385454796 -0.000000000083 -1311.79385454794 0.000000000016 -1311.79385455 10 1.306361547012e+03 -6.243277511090e+03 2.041141586036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.318774 -18.776476 -18.776445 -18.768833 -14.044960 -14.039767 -10.004296 -9.979455 -9.977782 -9.974216 -9.951219 -9.950125 -9.946695 -9.943752 -9.936901 -9.929363 -9.918944 -9.918542 -9.917355 -9.917185 -9.905982 -7.909540 -5.929178 -5.928129 -5.926572 -0.990229 -0.961156 -0.895550 -0.894282 -0.827772 -0.816964 -0.794181 -0.734174 -0.720860 -0.719264 -0.688363 -0.667706 -0.644774 -0.617089 -0.594127 -0.566141 -0.560779 -0.548744 -0.515411 -0.507180 -0.487550 -0.485875 -0.461882 -0.456034 -0.445409 -0.431476 -0.430994 -0.418177 -0.415601 -0.401489 -0.394293 -0.389034 -0.388702 -0.384536 -0.381947 -0.372609 -0.368582 -0.351088 -0.348283 -0.330178 -0.325163 -0.315668 -0.307821 -0.282599 -0.273468 -0.267243 -0.262010 -0.253084 -0.251179 -0.244688 -0.240519 -0.234318 -0.231186 -0.218136 -0.142340 -0.093969 -0.087611 -0.075868 -0.061280 -0.050060 -0.023801 -0.013191 0.001032 0.009829 0.048297 0.071264 0.079005 0.085104 0.090459 0.095776 0.100590 0.115839 0.118766 0.127940 0.134544 0.135859 0.139725 0.148172 0.150487 0.157627 0.162902 0.167420 0.180528 0.183738 0.187773 0.205941 0.212830 0.220984 0.234464 0.236211 0.236983 0.253854 0.258452 0.261716 0.276979 0.279205 0.285442 0.294845 0.304271 0.312283 0.319334 0.322202 0.326252 0.330025 0.331528 0.339397 0.346248 0.346794 0.356022 0.358000 0.369253 0.374506 0.375754 0.376883 0.381483 0.389354 0.392715 0.400437 0.410558 0.413070 0.415584 0.417806 0.426119 0.429308 0.433408 0.438286 0.449758 0.460667 0.485112 0.490918 0.496006 0.503441 0.513715 0.522339 0.538295 0.548883 0.552043 0.559841 0.569695 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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 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|35 H 1S|2S 0.74104 1.22736 0.97785 1.00505 1.14690 0.58355 1.79834 1.79677 1.79550 0.20912 0.20792 0.20972 0.71517 0.70930 0.67680 0.52153 0.29159 0.43721 1.13287 0.85889 0.98026 1.01442 1.22299 1.00057 1.03665 0.49805 0.39765 0.39507 1.13287 0.85889 0.98028 1.01429 1.18284 0.86558 1.21187 0.47660 0.30973 0.50384 1.13257 0.85912 0.97841 0.87277 1.33755 1.06124 0.95268 0.44243 0.23543 0.34894 1.15971 0.83032 0.88068 0.76562 0.98977 1.10038 0.84036 0.03898 0.17202 0.28257 1.15965 0.83077 0.85719 0.86456 1.15137 0.94671 0.87932 0.53684 0.21673 0.27437 1.17445 0.81390 0.75171 0.59038 0.77712 0.93381 0.85961 -0.06565 0.01557 0.20423 1.17438 0.81403 0.75486 0.55392 0.92897 0.90757 0.77761 0.02411 0.09149 0.19672 1.17438 0.81406 0.75595 0.53998 0.91768 0.91811 0.77925 -0.02731 0.14601 0.19154 1.17442 0.81404 0.77006 0.36876 0.83925 0.91956 0.81305 -0.06397 -0.10039 0.16076 1.17435 0.81389 0.75236 0.46117 0.90429 0.90207 0.80325 -0.12412 -0.17797 0.21265 1.17437 0.81405 0.75368 0.54441 0.91103 0.89894 0.80494 0.02764 0.16957 0.22538 1.17439 0.81403 0.75537 0.56073 0.92238 0.89929 0.78690 0.06725 0.14384 0.22581 1.17448 0.81401 0.76384 0.39547 0.91525 0.90192 0.73530 -0.14725 -0.17740 0.17875 1.17441 0.81393 0.75687 0.57367 0.97335 0.89857 0.73033 0.16131 0.02906 0.20774 1.17441 0.81399 0.75585 0.55823 0.91452 0.94861 0.73880 0.05122 0.17471 0.21308 1.17439 0.81402 0.75043 0.55570 0.91028 0.92692 0.77615 0.04733 0.21852 0.24997 1.17438 0.81404 0.74919 0.57113 0.94024 0.90182 0.77495 0.19128 0.01464 0.22866 1.17460 0.81375 0.78896 0.41444 0.91870 0.85878 0.69660 0.03789 0.03444 0.17221 1.17419 0.81432 0.72352 0.73327 0.90374 0.90644 0.92461 0.19271 0.20756 0.22382 1.17453 0.81387 0.77710 0.57251 0.92187 0.89266 0.73289 0.08783 0.18239 0.19632 0.50608 0.20802 0.50650 0.20672 0.51181 0.22493 0.51074 0.22371 0.50875 0.19322 0.50992 0.21406 0.51586 0.24965 0.51522 0.24911 0.50710 0.25841 0.51086 0.26017 0.50574 0.25523 0.50703 0.24350 0.48559 0.17778 0.48553 0.17735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O 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 H 0.949268 -0.537431 -0.536780 -0.221135 -0.060402 -0.717503 -0.055112 -0.223656 -0.209662 0.304468 0.278069 -0.324030 -0.349987 0.445638 -0.319233 -0.343403 -0.423710 -0.360320 0.089630 -0.804175 -0.351974 0.285905 0.286781 0.263257 0.265551 0.298031 0.276017 0.234492 0.235673 0.234500 0.228977 0.239032 0.249463 0.336638 0.337122 0.00000 -1.41317090e+00 -1.35180304e+00 1.27680913e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5919 -3.4359 3.2453 5.9363 -131.7445 -130.1740 -133.3009 5.1809 17.2925 0.6017 -0.0047 1.5658 -1.5611 5.1809 17.2925 0.6017 -447.7157 -22.5268 23.0081 -39.3580 -101.3607 176.6583 -30.5058 11.9682 25.3696 -15.2504 -14752.0756 -1497.0049 -432.7145 -258.4574 986.4992 90.5550 119.1519 2.1053 100.4891 -2775.2536 -2572.3560 -324.1513 -160.7752 -3.9206 22.4309 0 -1311.7938545 5.194E-9 1.301E-5 -0.003508,1.1641361,-1.1606281,3.8518666,12.8565249,0.4473165 C01 [X(C15H14N2O3S1)] -1.4131709 -1.351803 1.2768091 @ 0.000024855 -0.000018434 0.000036563 -0.000004391 -0.000007523 -0.000003326 -0.000004746 0.000009604 0.000008636 -0.000005000 -0.000013005 0.000003813 -0.000001181 -0.000040968 0.000010117 0.000024132 0.000019765 -0.000044319 -0.000035210 -0.000000327 -0.000005358 0.000010656 0.000012027 -0.000002633 0.000020042 -0.000003423 -0.000000400 0.000004149 0.000026298 -0.000020991 0.000014369 -0.000015862 0.000009684 0.000001018 -0.000008761 0.000005061 -0.000000165 -0.000012170 0.000006310 -0.000000907 -0.000001068 0.000005073 -0.000007570 0.000010072 -0.000003328 0.000004258 0.000005236 -0.000000104 -0.000002786 -0.000005543 -0.000002700 -0.000008550 -0.000004986 0.000004362 -0.000013815 0.000007145 -0.000026515 0.000003501 0.000006616 0.000002839 0.000019687 0.000059782 0.000015433 0.000002506 -0.000002214 -0.000001532 -0.000005508 0.000000536 -0.000000743 -0.000002390 0.000000629 -0.000000658 -0.000006762 0.000001582 0.000000518 -0.000001850 -0.000001839 0.000000432 -0.000002487 0.000000062 -0.000001318 0.000000435 0.000000040 0.000000814 0.000000554 0.000001997 0.000000494 -0.000001552 -0.000004932 -0.000003398 -0.000000167 -0.000003761 0.000003841 -0.000002919 0.000000706 -0.000000504 -0.000000934 -0.000015770 -0.000003730 -0.000009365 0.000000220 0.000002544 -0.000011906 -0.000001734 0.000005023 288.2370999999998 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296158 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2370999999998 0 1 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16254.inp" -scrdir="/scratch/" chk=000296158-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296158 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 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 1 31.9720718 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000034 0.091802 0.029213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.9805053974 246 572 246 79 79 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2370999999998 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628723 0.000000 1.628907 2.873600 0.000000 9.089095 9.874735 9.330206 0.000000 6.082530 6.741624 6.766184 3.574356 0.000000 1.841719 2.779598 2.784194 9.922252 6.752565 0.000000 1.880116 2.835822 2.833455 7.284030 4.202575 2.920021 0.000000 2.826788 4.085161 3.090569 6.431189 3.773750 3.689194 1.403954 0.000000 2.829272 3.100049 4.088009 7.094714 3.728018 3.680356 1.405342 2.477524 0.000000 4.663009 5.381151 5.377434 4.710593 1.421086 5.406388 2.782982 2.456565 2.455571 0.000000 9.209775 9.823792 9.837004 2.414837 3.128755 9.782466 7.329838 6.793810 6.770090 4.548517 0.000000 4.138375 5.213110 4.477437 5.064865 2.498339 4.901796 2.410402 1.408744 2.846064 1.425738 5.417806 0.000000 4.138116 4.488030 5.213769 5.886601 2.428613 4.884933 2.408732 2.843145 1.407446 1.422597 5.388164 2.465896 0.000000 11.295532 11.746060 12.157668 5.093556 5.462960 11.617877 9.462225 9.148503 8.662765 6.803990 2.863957 7.856922 7.284213 0.000000 8.861420 9.364357 9.697052 3.724535 3.008789 9.274845 7.013399 6.699281 6.268308 4.337091 1.423039 5.424477 4.880928 2.467108 0.000000 10.616430 11.236198 11.193468 2.810228 4.538417 11.188849 8.736554 8.147028 8.190845 5.954412 1.426377 6.753176 6.806328 2.459953 2.450760 0.000000 9.984212 10.403172 10.920333 4.869728 4.351735 10.270536 8.178709 7.963261 7.331423 5.607898 2.455103 6.737638 5.975683 1.418633 1.410076 2.814895 0.000000 11.559412 12.104359 12.258149 4.213168 5.513995 12.016265 9.686868 9.205351 9.020144 6.926463 2.459071 7.838815 7.620105 1.423996 2.825622 1.402972 2.438260 0.000000 8.392016 9.108228 8.829659 1.277699 2.511018 9.127578 6.532409 5.829478 6.183086 3.810807 1.490045 4.433023 4.890056 4.351973 2.574875 2.488597 3.850184 3.791886 0.000000 12.528763 12.911225 13.474112 6.573855 6.865638 12.747316 10.733547 10.500262 9.861238 8.157184 4.380208 9.249054 8.514806 1.516285 3.859575 3.847288 2.558548 2.554140 5.867829 0.000000 6.892361 7.633265 7.334347 2.343062 1.306065 7.694039 5.041673 4.352079 4.770353 2.378042 2.655831 2.975506 3.561237 5.396992 3.147778 3.911134 4.556578 5.108746 1.510030 6.889995 0.000000 2.931036 4.402858 2.625105 6.972788 4.682681 3.712930 2.173495 1.094637 3.458647 3.459915 7.576940 2.191078 3.937365 10.011347 7.589376 8.879348 8.872940 9.989725 6.518244 11.382832 5.087713 0.000000 2.936910 2.640260 4.410180 8.019557 4.616732 3.703673 2.175817 3.458976 1.094346 3.457647 7.538254 3.939808 2.189895 9.222424 6.913299 8.948231 7.860463 9.687973 7.064383 10.332427 5.705245 4.345261 0.000000 4.999153 6.190231 5.072883 4.526107 2.752123 5.685666 3.408445 2.172372 3.941005 2.189313 5.219584 1.095192 3.457606 7.793075 5.460409 6.446814 6.805505 7.612666 4.098134 9.225398 2.795678 2.528372 5.034871 0.000000 5.010481 5.100564 6.198864 6.005785 2.618011 5.680165 3.413077 3.936648 2.181366 2.171543 5.143135 3.448260 1.093806 6.724102 4.446346 6.522735 5.391111 7.190583 4.906764 7.866434 3.793545 5.031021 2.543768 4.349391 0.000000 7.839896 8.318815 8.747041 4.074637 2.247930 8.228340 6.014203 5.805218 5.223800 3.432968 2.175572 4.612801 3.853545 3.457227 1.092359 3.439536 2.180605 3.917965 2.807007 4.737888 2.809143 6.745485 5.852980 4.812529 3.420832 0.000000 11.027060 11.707810 11.463894 2.431839 5.032837 11.690980 9.159749 8.452451 8.730669 6.406040 2.169151 7.047428 7.379889 3.458476 3.434181 1.095142 3.909861 2.181534 2.646200 4.734178 4.156030 9.097805 9.545356 6.611000 7.199451 4.331647 0.000000 9.942888 10.269086 11.006659 5.844148 4.750077 10.102312 8.214154 8.155830 7.267344 5.844201 3.444776 7.041059 5.986575 2.175473 2.169564 3.911326 1.096432 3.433272 4.739674 2.762076 5.211967 9.107060 7.676259 7.240823 5.299240 2.505818 5.006268 0.000000 12.621196 13.177057 13.280510 4.851995 6.556311 13.089922 10.745049 10.222497 10.098769 7.974263 3.450293 8.841224 8.697722 2.181712 3.922387 2.167368 3.433419 1.096768 4.655778 2.754499 6.055819 10.975506 10.771662 8.553621 8.270080 5.014726 2.514118 4.341345 0.000000 13.265495 13.584150 14.200966 6.934686 7.523466 13.586002 11.457931 11.236916 10.549883 8.844994 4.892152 9.966437 9.185453 2.176480 4.544078 4.168025 3.339002 2.822119 6.344415 1.105612 7.452164 12.132456 10.997232 9.940414 8.493675 5.465353 4.921729 3.609219 2.711311 0.000000 12.359974 12.654187 13.412275 7.228763 6.994379 12.494558 10.624972 10.522710 9.668131 8.187923 4.900053 9.351155 8.375828 2.180128 4.079096 4.637123 2.672456 3.472493 6.378113 1.102933 7.216980 11.448805 10.041630 9.442638 7.647910 4.768302 5.610854 2.417914 3.820598 1.787871 0.000000 13.088878 13.570244 13.988400 6.960972 7.431407 13.208837 11.295788 10.979211 10.505582 8.722042 4.881795 9.716083 9.173108 2.173717 4.466371 4.232560 3.239965 2.924696 6.336858 1.106998 7.410297 11.806752 11.026163 9.606213 8.601730 5.354083 5.022416 3.450826 2.906745 1.777383 1.784711 0.000000 6.708320 7.527322 6.920731 2.433779 2.125768 7.670832 4.953027 4.092748 4.928934 2.666817 3.562755 2.801301 3.926548 6.389528 4.229329 4.655476 5.631830 5.953592 2.170455 7.897765 1.110051 4.667659 5.914298 2.424511 4.362651 3.914966 4.672609 6.316663 6.822351 8.411750 8.277316 8.396433 0.000000 2.374782 3.491954 2.690194 10.360048 7.370227 1.033730 3.569250 4.046140 4.538771 6.030237 10.374461 5.317546 5.689833 12.294571 9.947832 11.759060 10.977827 12.631662 9.646050 13.450298 8.217125 3.786325 4.669599 5.957950 6.556298 8.931303 12.205666 10.855390 13.688709 14.310187 13.239583 13.860259 8.106052 0.000000 2.373106 2.682844 3.487419 10.670581 7.369521 1.033755 3.577822 4.553324 4.050819 6.044024 10.381020 5.716481 5.316461 12.067603 9.769541 11.797735 10.687664 12.557346 9.813036 13.130764 8.390901 4.679424 3.790124 6.572238 5.972346 8.697091 12.357465 10.428412 13.643609 13.961582 12.799925 13.625180 8.434628 1.726345 0.000000 C15H14N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2370999999998 AuxInfo=1/0/N:20,17,18,15,16,12,13,8,9,21,14,11,10,7,19,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,19.1,20.1/rA:35SO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s5;;s8s10;s9s10;;s11;s11;s14s15;s14s16;s4s11;s14;s5s19;s8;s9;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8000688 0.0847139 0.0789731 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= 12561 NPrTT= 64028 LenC2= 9700 LenP2D= 30467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1311.12620530356 -1310.33116938558 0.795035917982 -1311.00691355952 -0.675744173939 -1311.52287411535 -0.515960555832 -1311.72905040945 -0.206176294099 -1311.77749686679 -0.048446457345 -1311.78881390106 -0.011317034267 -1311.79313452704 -0.004320625977 -1311.79367645998 -0.000541932943 -1311.79378310612 -0.000106646139 -1311.79382118151 -0.000038075394 -1311.79382445847 -0.000003276963 -1311.79385896891 -0.000034510434 -1311.79385864167 0.000000327242 -1311.79385915076 -0.000000509091 -1311.79385922385 -0.000000073097 -1311.79385930154 -0.000000077685 -1311.79385930543 -0.000000003889 -1311.79385930612 -0.000000000691 -1311.79385930621 -0.000000000093 -1311.79385930616 0.000000000056 -1311.79385930615 0.000000000006 -1311.79385931 22 1.306361312987e+03 -6.243276941947e+03 2.041141264256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062868. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 9.26D+02 1.81D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.74D+02 3.16D+00. 105 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.60D+00 1.40D-01. 105 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.92D-04 2.65D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.60D-07 4.65D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.69D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.37D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.159 -1.525 217.933 3.741 8.911 119.205 616.182 -12.822 561.401 0.913 45.726 241.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.800S 2018-04-17T21:05:53.000+02:00 -88.31878 -18.77648 -18.77645 -18.76883 -14.04496 -14.03977 -10.00430 -9.97946 -9.97778 -9.97421 -9.95122 -9.95012 -9.94670 -9.94375 -9.93691 -9.92938 -9.91895 -9.91855 -9.91736 -9.91719 -9.90598 -7.90954 -5.92918 -5.92813 -5.92657 -0.99023 -0.96116 -0.89555 -0.89429 -0.82777 -0.81696 -0.79419 -0.73417 -0.72086 -0.71926 -0.68836 -0.66771 -0.64478 -0.61709 -0.59413 -0.56614 -0.56078 -0.54875 -0.51541 -0.50719 -0.48755 -0.48587 -0.46188 -0.45603 -0.44541 -0.43148 -0.43100 -0.41818 -0.41560 -0.40149 -0.39430 -0.38904 -0.38870 -0.38453 -0.38195 -0.37261 -0.36858 -0.35109 -0.34828 -0.33018 -0.32517 -0.31567 -0.30782 -0.28260 -0.27347 -0.26724 -0.26201 -0.25309 -0.25118 -0.24469 -0.24052 -0.23432 -0.23119 -0.21814 -0.14234 -0.09397 -0.08761 -0.07587 -0.06128 -0.05007 -0.02380 -0.01319 0.00104 0.00983 0.04829 0.07126 0.07899 0.08508 0.09045 0.09577 0.10059 0.11583 0.11876 0.12793 0.13454 0.13586 0.13972 0.14817 0.15048 0.15763 0.16290 0.16741 0.18053 0.18374 0.18776 0.20593 0.21282 0.22097 0.23445 0.23618 0.23696 0.25381 0.25838 0.26170 0.27698 0.27919 0.28544 0.29483 0.30425 0.31225 0.31930 0.32220 0.32621 0.33003 0.33150 0.33938 0.34625 0.34679 0.35601 0.35798 0.36925 0.37450 0.37572 0.37688 0.38149 0.38930 0.39269 0.40041 0.41048 0.41308 0.41553 0.41782 0.42613 0.42931 0.43340 0.43830 0.44975 0.46066 0.48512 0.49093 0.49600 0.50344 0.51371 0.52235 0.53829 0.54888 0.55205 0.55982 0.56966 0.58642 0.60051 0.60739 0.61576 0.62115 0.62298 0.63790 0.65611 0.68465 0.68742 0.69666 0.70664 0.72504 0.75158 0.75482 0.77367 0.77870 0.78751 0.79615 0.80344 0.82448 0.83194 0.87092 0.88266 0.88587 0.90064 0.91776 0.92492 0.93230 0.94823 0.96174 0.96927 0.98507 0.99552 1.00303 1.01542 1.02010 1.04004 1.05204 1.05420 1.08973 1.10589 1.12148 1.15184 1.18399 1.19777 1.23308 1.26195 1.28865 1.32700 1.37945 1.38942 1.40975 1.44135 1.50460 1.52494 1.67101 5.02762 5.04448 5.08710 7.34528 22.24863 22.31257 22.46975 22.50087 22.53749 22.55701 22.56214 22.58449 22.59718 22.63275 22.66276 22.67223 22.70723 22.73952 22.77318 31.37111 31.51554 41.42050 41.43028 41.53377 191.58547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O 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 H 0.949413 -0.537444 -0.536813 -0.221118 -0.060355 -0.717543 -0.055088 -0.223749 -0.209646 0.304448 0.277868 -0.324072 -0.350011 0.445657 -0.319256 -0.343285 -0.423667 -0.360300 0.089629 -0.804186 -0.351995 0.285949 0.286768 0.263266 0.265569 0.298049 0.275991 0.234488 0.235688 0.234502 0.228976 0.239028 0.249487 0.336634 0.337116 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 S O O O N N C C C C C C C C C C C C C C C 0.949413 -0.537444 -0.536813 -0.221118 -0.060355 -0.043793 -0.055088 0.062199 0.077123 0.304448 0.277868 -0.060806 -0.084441 0.445657 -0.021207 -0.067295 -0.189179 -0.124611 0.089629 -0.101679 -0.102507 0.00000 -1.40066614e+00 -1.55981530e+00 1.02963197e+00 3.92159351e+02 -1.52531506e+00 2.17933005e+02 3.74066148e+00 8.91121804e+00 1.19204858e+02 -14.8358 -2.6268 -0.0003 0.0005 0.0016 2.4046 7.6476 11.2627 25.7820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7498 11.2123 25.6603 29.7063 35.2161 56.5052 91.4967 100.9110 101.6577 121.7277 136.4203 164.1854 181.3242 205.0439 253.9785 264.6959 268.3758 301.2943 330.0591 344.1094 355.7054 375.9439 401.4612 404.9654 411.7254 432.2140 462.6997 480.7974 524.5901 542.3612 573.3526 617.3458 631.2877 653.0237 667.9348 692.9713 733.0242 745.8728 793.5717 799.1539 804.0397 822.1293 836.8097 848.0933 857.4148 866.1394 907.1896 965.8145 977.7972 984.9609 986.7160 992.8941 1001.0096 1005.9427 1012.8900 1046.9734 1050.9622 1059.9523 1069.5257 1113.9783 1124.6072 1168.8254 1193.7466 1198.0356 1224.4369 1286.4321 1293.9587 1311.0632 1334.5252 1371.3319 1375.1799 1397.2356 1401.7610 1416.6778 1461.2304 1467.0673 1470.4094 1500.0206 1521.6646 1533.3007 1572.1121 1574.9651 1582.9592 1609.0724 1619.5127 2978.4814 2982.2079 3057.2205 3090.3323 3126.2700 3130.5412 3146.3575 3157.0616 3158.6709 3165.1751 3173.7410 3176.1236 3365.9318 3533.5214 5.7004 1.0393 3.7507 4.7300 4.7646 6.0539 6.8070 4.0271 1.6783 6.0880 4.7830 4.4963 5.7515 7.0105 6.3423 2.8879 3.7155 9.1863 7.3290 3.1143 6.6084 6.4719 4.0002 3.2771 3.0909 9.0761 3.7251 3.0600 4.6082 3.8831 5.5477 6.8958 7.0135 6.6860 3.8562 4.4903 3.3328 2.9901 2.1441 5.8200 4.0769 5.0216 1.2799 1.4825 1.6709 1.2574 3.9990 1.3659 1.4388 1.5297 1.8698 2.4584 1.4153 1.3698 3.1857 1.5988 2.5814 3.8216 1.4950 1.3105 1.3036 1.3475 1.2399 2.0518 2.9178 1.4778 2.9316 1.3336 1.3853 4.2790 5.6332 1.2506 3.8223 3.7913 2.2957 1.0725 1.1104 2.6311 6.1168 1.0852 6.6137 6.5510 7.6811 7.6664 6.2959 1.0379 1.0878 1.0964 1.0992 1.0891 1.0904 1.0883 1.0887 1.0951 1.0969 1.0951 1.0976 1.0414 1.1002 0.0005 0.0001 0.0015 0.0025 0.0035 0.0114 0.0336 0.0242 0.0102 0.0532 0.0524 0.0714 0.1114 0.1737 0.2410 0.1192 0.1577 0.4913 0.4704 0.2173 0.4926 0.5389 0.3799 0.3166 0.3087 0.9990 0.4699 0.4168 0.7472 0.6730 1.0745 1.5484 1.6468 1.6799 1.0136 1.2705 1.0551 0.9801 0.7956 2.1899 1.5529 1.9998 0.5280 0.6283 0.7237 0.5558 1.9391 0.7507 0.8105 0.8744 1.0726 1.4280 0.8356 0.8167 1.9257 1.0326 1.6799 2.5297 1.0076 0.9581 0.9714 1.0846 1.0410 1.7351 2.5774 1.4409 2.8920 1.3506 1.4536 4.7410 6.2766 1.4385 4.4250 4.4832 2.8881 1.3600 1.4145 3.4880 8.3447 1.5032 9.6308 9.5741 11.3399 11.6948 9.7292 5.4251 5.6998 6.0377 6.1852 6.2717 6.2960 6.3475 6.3933 6.4376 6.4746 6.4992 6.5235 6.9516 8.0934 0.5265 0.5543 1.6553 0.7481 1.0143 1.2328 2.3252 2.5772 39.2167 0.8831 8.7580 28.4987 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