Gaussian 09 GINC-KIMIK2019 CBGUSER 000211732 EM64L-G09RevD.01 19-Nov-2017 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 270.26329999999984 0 1 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29925.inp" -scrdir="/scratch/" chk=000211732.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 000211732 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 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 15 16 17 17 17 18 18 18 11 13 13 14 17 15 18 9 7 9 13 8 19 20 10 12 11 14 21 22 23 16 24 15 16 25 26 27 28 29 30 31 1.812 1.7806 1.6148 1.3902 1.455 1.3875 1.4551 1.2046 1.4944 1.4459 1.3836 1.5082 1.1188 1.1167 1.4026 1.4018 1.503 1.3971 1.0938 1.1115 1.1112 1.3968 1.0918 1.4145 1.4 1.0897 1.0958 1.0932 1.0952 1.0962 1.0934 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 15 7 7 9 6 6 6 8 8 19 7 7 10 5 5 6 8 8 14 1 1 1 9 9 22 8 8 16 1 1 2 3 3 10 4 4 14 12 12 15 3 3 3 26 26 27 4 4 4 29 29 30 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 18 9 13 13 8 19 20 19 20 20 10 12 12 6 11 11 14 21 21 9 22 23 22 23 23 16 24 24 2 6 6 10 15 15 14 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 94.7825 113.7315 114.2859 119.4119 122.6497 117.8096 110.7212 107.8408 109.2989 110.6472 111.5275 106.6537 119.3658 120.325 120.3091 121.3832 127.2709 111.3386 119.4439 121.1026 119.4526 106.9861 110.9217 110.9557 110.9962 111.0877 105.9569 120.4178 120.1159 119.4662 122.6937 109.0763 128.2159 116.9282 122.7166 120.2043 123.311 116.5339 119.9835 119.6048 121.1413 119.2537 110.7105 109.1866 102.1686 111.3592 111.74 111.3002 110.9654 108.9698 102.151 111.262 111.7456 111.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 17 17 14 14 14 18 18 15 15 15 9 9 9 13 13 13 7 7 13 13 7 7 9 9 6 6 19 19 20 20 7 7 12 12 7 7 10 10 5 5 5 6 6 6 8 8 21 21 8 8 24 24 3 3 10 10 4 4 14 14 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 13 13 14 14 17 17 17 15 15 18 18 18 7 7 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 9 22 23 2 6 10 15 26 27 28 14 16 29 30 31 8 19 20 8 19 20 5 11 5 11 1 2 1 2 10 12 10 12 10 12 14 21 14 21 16 24 16 24 1 22 23 1 22 23 3 15 3 15 15 25 15 25 4 16 4 16 12 25 12 25 0.5108 -120.6789 121.8324 -179.5083 -0.7697 117.4263 -67.0358 54.8781 -68.0672 173.9963 -62.3379 122.4342 53.1856 -69.6585 172.4176 84.8064 -36.3783 -151.9533 -90.9749 147.8404 32.2654 4.4574 -176.4553 -179.5582 -0.4709 176.6934 -4.6577 0.8482 179.4971 -83.1011 96.7764 36.41 -143.7124 154.956 -25.1665 -178.8288 1.5026 1.2936 -178.375 178.2571 -1.6168 -1.8665 178.2596 178.883 -59.9746 57.6449 -0.1379 121.0045 -121.376 176.1118 0.4555 -4.2141 -179.8703 0.6589 -179.4752 -179.4664 0.3996 7.8803 -177.0492 -176.7232 -1.6528 176.4844 -3.3841 1.0883 -178.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 8868 LenP2D= 28170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.54D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00631 0.00744 0.00768 0.00963 0.01014 0.01449 0.01505 0.01828 0.01978 0.01999 0.02032 0.02056 0.02098 0.02106 0.02114 0.02247 0.02932 0.03413 0.03994 0.05844 0.06074 0.06688 0.06948 0.09894 0.10043 0.10148 0.10591 0.10641 0.10675 0.11557 0.13257 0.15827 0.15982 0.15992 0.15999 0.16002 0.16009 0.16034 0.16185 0.17193 0.18689 0.22022 0.22304 0.23337 0.23999 0.24585 0.24684 0.24887 0.24988 0.25011 0.25076 0.25378 0.26233 0.26767 0.28884 0.31224 0.31752 0.31929 0.32050 0.32452 0.32486 0.32593 0.33057 0.34138 0.34226 0.34251 0.34300 0.34434 0.34461 0.34677 0.34785 0.34942 0.36276 0.37611 0.39207 0.41638 0.42442 0.43073 0.45235 0.45659 0.45863 0.46674 0.47500 0.48465 0.50631 0.94465 RFO step: Lambda=-1.49573955D-07. 1 2 0.00104786 0.00000045 0.00000029 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.56404 3.46124 3.17966 2.67461 2.80058 2.66983 2.80246 2.37207 2.83166 2.67670 2.64791 2.87908 2.08502 2.08396 2.67754 2.68074 2.88386 2.66363 2.06935 2.08115 2.08046 2.66602 2.06960 2.69526 2.66800 2.06851 2.08857 2.09083 2.07969 2.08734 2.09075 2.07960 1.60124 1.99723 2.00786 2.07659 2.13684 2.06975 1.97685 1.84445 1.84957 1.93213 1.94036 1.91627 2.09710 2.10623 2.07983 2.15870 2.16730 1.95718 2.10741 2.10800 2.06752 1.87144 1.91934 1.92118 1.91835 1.92055 1.91266 2.09924 2.08777 2.09616 2.13787 1.92464 2.22065 2.06348 2.12745 2.09150 2.13650 2.06246 2.08338 2.10408 2.11837 2.06060 1.93810 1.91966 1.83981 1.91679 1.93038 1.91790 1.93903 1.91808 1.83782 1.91668 1.93252 1.91845 0.00859 -2.07668 2.09754 -3.12520 0.00914 2.03630 -1.14708 1.01270 -1.11271 3.10383 -1.08859 2.09757 0.99420 -1.13062 3.08721 1.48103 -0.63706 -2.67036 -1.66639 2.49871 0.46540 0.03355 -3.11209 -3.10244 0.03510 3.11984 -0.02944 -0.02756 3.10634 -1.56051 1.58897 0.50749 -2.62622 2.64235 -0.49136 -3.13114 0.03491 0.00268 -3.11445 3.11461 -0.02023 -0.01918 3.12918 3.11294 -1.08434 1.02359 -0.02458 2.06133 -2.11393 3.13197 0.03127 -0.03353 -3.13422 0.00143 -3.12169 3.13623 0.01311 0.03888 3.13539 3.13803 -0.04865 3.13090 -0.02857 0.03248 -3.12699 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00007 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00015 0.00002 0.00003 0.00000 0.00004 0.00003 0.00010 -0.00010 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00006 -0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00007 -0.00010 0.00003 0.00000 -0.00009 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00010 0.00006 -0.00003 -0.00001 0.00004 -0.00006 -0.00004 -0.00010 0.00007 0.00005 0.00007 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00142 -0.00034 -0.00004 -0.00001 0.00008 0.00008 0.00007 -0.00022 -0.00022 -0.00014 -0.00016 -0.00015 0.00027 0.00029 0.00031 0.00005 0.00007 0.00010 -0.00042 -0.00091 -0.00022 -0.00071 0.00089 -0.00097 0.00068 -0.00118 0.00167 0.00182 0.00157 0.00173 0.00162 0.00177 0.00005 -0.00009 -0.00010 -0.00023 -0.00008 -0.00027 0.00007 -0.00012 -0.00011 -0.00015 0.00001 0.00038 0.00034 0.00050 0.00011 0.00009 0.00025 0.00022 -0.00004 -0.00004 0.00015 0.00016 -0.00008 -0.00008 -0.00005 -0.00006 0.00003 0.00002 0.00003 0.00003 -0.00006 0.00009 0.00009 0.00004 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00011 -0.00019 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00009 0.00010 -0.00001 -0.00009 -0.00001 0.00007 -0.00010 0.00006 0.00008 -0.00005 0.00003 0.00001 0.00006 -0.00011 0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00001 -0.00005 -0.00006 0.00009 -0.00003 -0.00001 0.00004 -0.00015 0.00003 0.00011 -0.00005 0.00007 -0.00003 0.00005 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00007 -0.00002 -0.00005 0.00007 -0.00005 -0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00019 0.00023 0.00010 -0.00019 -0.00022 0.00004 -0.00014 -0.00056 -0.00068 -0.00061 0.00031 0.00034 -0.00057 -0.00066 -0.00061 -0.00052 -0.00033 -0.00046 -0.00045 -0.00027 -0.00039 0.00024 0.00001 0.00018 -0.00005 0.00014 0.00010 0.00020 0.00016 -0.00056 -0.00078 -0.00070 -0.00092 -0.00062 -0.00084 -0.00005 0.00003 0.00017 0.00025 -0.00006 0.00013 -0.00028 -0.00009 -0.00035 -0.00033 -0.00029 -0.00012 -0.00010 -0.00006 -0.00011 0.00006 -0.00019 -0.00002 0.00016 0.00017 -0.00003 -0.00002 0.00004 0.00000 -0.00014 -0.00018 0.00004 0.00003 0.00007 0.00006 0.00005 0.00004 -0.00005 0.00006 0.00001 0.00000 0.00000 0.00007 0.00010 -0.00022 -0.00017 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00009 -0.00010 0.00008 -0.00007 0.00008 0.00009 -0.00004 0.00002 0.00002 0.00010 -0.00021 0.00011 -0.00002 0.00001 0.00001 -0.00008 0.00002 -0.00011 0.00002 -0.00001 0.00015 -0.00001 -0.00004 0.00004 -0.00016 0.00001 0.00014 -0.00005 0.00004 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00009 -0.00007 -0.00003 0.00003 -0.00005 0.00002 0.00010 -0.00006 -0.00005 0.00017 0.00019 0.00005 0.00123 -0.00056 0.00000 -0.00015 -0.00048 -0.00060 -0.00054 0.00009 0.00013 -0.00070 -0.00082 -0.00076 -0.00025 -0.00005 -0.00014 -0.00040 -0.00020 -0.00029 -0.00018 -0.00090 -0.00004 -0.00075 0.00103 -0.00087 0.00088 -0.00102 0.00111 0.00104 0.00087 0.00080 0.00100 0.00093 0.00001 -0.00005 0.00008 0.00002 -0.00014 -0.00015 -0.00021 -0.00021 -0.00046 -0.00048 -0.00028 0.00026 0.00024 0.00044 0.00000 0.00015 0.00006 0.00020 0.00012 0.00013 0.00013 0.00014 -0.00004 -0.00008 -0.00019 -0.00023 0.00006 0.00005 0.00010 0.00009 3.56409 3.46129 3.17961 2.67467 2.80059 2.66984 2.80246 2.37214 2.83175 2.67648 2.64774 2.87909 2.08504 2.08396 2.67753 2.68069 2.88379 2.66359 2.06935 2.08112 2.08043 2.66599 2.06959 2.69526 2.66798 2.06849 2.08853 2.09078 2.07968 2.08731 2.09070 2.07959 1.60120 1.99719 2.00783 2.07658 2.13683 2.06977 1.97676 1.84435 1.84966 1.93207 1.94044 1.91636 2.09706 2.10625 2.07985 2.15880 2.16708 1.95729 2.10740 2.10801 2.06753 1.87137 1.91936 1.92107 1.91837 1.92054 1.91281 2.09923 2.08774 2.09620 2.13770 1.92466 2.22079 2.06344 2.12750 2.09149 2.13655 2.06242 2.08337 2.10408 2.11837 2.06059 1.93815 1.91962 1.83980 1.91688 1.93031 1.91787 1.93906 1.91804 1.83783 1.91678 1.93245 1.91840 0.00876 -2.07649 2.09759 -3.12397 0.00857 2.03630 -1.14723 1.01222 -1.11332 3.10329 -1.08850 2.09770 0.99350 -1.13144 3.08645 1.48078 -0.63710 -2.67051 -1.66679 2.49851 0.46511 0.03337 -3.11299 -3.10248 0.03435 3.12087 -0.03031 -0.02668 3.10532 -1.55940 1.59001 0.50836 -2.62541 2.64335 -0.49043 -3.13113 0.03486 0.00276 -3.11443 3.11446 -0.02037 -0.01939 3.12896 3.11248 -1.08482 1.02331 -0.02432 2.06157 -2.11349 3.13197 0.03142 -0.03347 -3.13402 0.00155 -3.12155 3.13635 0.01325 0.03884 3.13531 3.13783 -0.04888 3.13097 -0.02852 0.03258 -3.12690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.003338 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.722296e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 15 16 17 17 17 18 18 18 11 13 13 14 17 15 18 9 7 9 13 8 19 20 10 12 11 14 21 22 23 16 24 15 16 25 26 27 28 29 30 31 1.886 1.8316 1.6826 1.4153 1.482 1.4128 1.483 1.2552 1.4984 1.4164 1.4012 1.5235 1.1033 1.1028 1.4169 1.4186 1.5261 1.4095 1.0951 1.1013 1.1009 1.4108 1.0952 1.4263 1.4118 1.0946 1.1052 1.1064 1.1005 1.1046 1.1064 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 15 7 7 9 6 6 6 8 8 19 7 7 10 5 5 6 8 8 14 1 1 1 9 9 22 8 8 16 1 1 2 3 3 10 4 4 14 12 12 15 3 3 3 26 26 27 4 4 4 29 29 30 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 18 9 13 13 8 19 20 19 20 20 10 12 12 6 11 11 14 21 21 9 22 23 22 23 23 16 24 24 2 6 6 10 15 15 14 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 91.744 114.433 115.0417 118.9797 122.4317 118.5878 113.2652 105.6792 105.9727 110.7032 111.1743 109.7941 120.155 120.6781 119.1654 123.6843 124.1769 112.1383 120.7458 120.7794 118.4604 107.2259 109.9703 110.0753 109.9134 110.0396 109.5873 120.2773 119.6207 120.1009 122.4907 110.274 127.2338 118.2289 121.8941 119.8339 122.4123 118.1703 119.3688 120.5547 121.3734 118.0637 111.0449 109.9884 105.4135 109.824 110.6025 109.8877 111.0984 109.898 105.2993 109.8176 110.7252 109.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 13 13 13 11 11 17 17 14 14 14 18 18 15 15 15 9 9 9 13 13 13 7 7 13 13 7 7 9 9 6 6 19 19 20 20 7 7 12 12 7 7 10 10 5 5 5 6 6 6 8 8 21 21 8 8 24 24 3 3 10 10 4 4 14 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 15 15 15 11 11 11 13 13 14 14 17 17 17 15 15 18 18 18 7 7 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 9 22 23 2 6 10 15 26 27 28 14 16 29 30 31 8 19 20 8 19 20 5 11 5 11 1 2 1 2 10 12 10 12 10 12 14 21 14 21 16 24 16 24 1 22 23 1 22 23 3 15 3 15 15 25 15 25 4 16 4 16 12 25 12 0.4921 -118.9849 120.1802 -179.0607 0.5234 116.6713 -65.723 58.0232 -63.7539 177.8365 -62.3716 120.1819 56.9635 -64.7796 176.8841 84.8567 -36.5007 -153.0006 -95.4774 143.1653 26.6654 1.9222 -178.3098 -177.7568 2.0112 178.7538 -1.6868 -1.579 177.9804 -89.4106 91.0413 29.077 -150.4711 151.3955 -28.1526 -179.4012 2.0003 0.1537 -178.4448 178.4538 -1.1588 -1.0988 179.2886 178.3585 -62.128 58.6475 -1.4081 118.1053 -121.1191 179.4484 1.7918 -1.9212 -179.5778 0.0818 -178.8595 179.6926 0.7512 2.2275 179.6446 179.7957 -2.7873 179.3875 -1.6368 1.861 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980626 0.000000 7.325586 7.278111 0.000000 7.994106 7.125461 2.932243 0.000000 3.856349 5.002021 4.870778 6.775094 0.000000 2.587463 2.699250 5.481487 6.381093 2.314271 0.000000 4.040460 3.190407 4.886672 5.691172 2.821848 1.494411 0.000000 4.753776 3.834502 3.664292 4.183157 3.405962 2.470390 1.508191 0.000000 2.670876 3.979476 5.389576 6.840328 1.204579 1.445949 2.538965 3.279035 0.000000 5.402365 5.082858 2.375693 3.726768 3.194703 3.234475 2.513310 1.402623 3.472540 0.000000 1.812025 4.228087 6.462630 7.770925 2.429542 2.435416 3.837635 4.519868 1.502967 4.741657 0.000000 5.276466 3.721210 4.185078 3.656345 4.725551 3.369071 2.524839 1.401849 4.406850 2.432518 5.443840 0.000000 1.780579 1.614788 6.483935 6.925127 3.530347 1.383550 2.525552 3.331745 2.423144 4.297948 2.644221 3.761206 0.000000 6.416522 6.009537 1.390202 2.466082 4.428788 4.483270 3.795922 2.417850 4.703434 1.397144 5.823349 2.797026 5.380086 0.000000 6.836606 5.948430 2.461512 1.387504 5.525713 5.049195 4.306222 2.798253 5.568614 2.437453 6.591407 2.417268 5.672632 1.414478 0.000000 6.321888 4.919358 3.725912 2.370770 5.643141 4.590841 3.810616 2.428827 5.440267 2.817211 6.419390 1.396844 4.971526 2.437184 1.399961 0.000000 7.597904 7.868482 1.454994 3.106554 5.516389 6.169462 5.857977 4.620896 5.933517 3.414452 6.740328 5.001461 7.021233 2.382808 3.076131 4.375344 0.000000 9.180223 8.293296 3.041614 1.455074 7.474824 7.348022 6.484516 5.014636 7.733050 4.366087 8.791477 4.649623 8.052064 3.055090 2.388123 3.453836 3.374513 0.000000 4.664554 4.163755 4.916962 6.182940 2.502637 2.123557 1.118811 2.171719 2.655050 2.690955 4.100976 3.378951 3.356630 4.049863 4.807621 4.541358 6.014378 6.778100 0.000000 4.390602 2.790007 5.755501 6.176393 3.823983 2.140913 1.116748 2.181248 3.415277 3.415353 4.553842 2.676316 2.683873 4.569875 4.824241 4.051656 6.771035 6.968660 1.793043 0.000000 5.411817 5.551241 2.581806 4.616922 2.469174 3.265020 2.733638 2.179175 3.089217 1.093804 4.414230 3.429881 4.513126 2.156679 3.425563 3.910920 3.595059 5.104156 2.529653 3.767198 0.000000 2.440723 4.949982 6.231169 7.597543 2.814369 3.197268 4.503054 4.876077 2.165950 4.857970 1.111458 5.758307 3.415148 5.746190 6.540914 6.537836 6.278373 8.632734 4.788926 5.331054 4.516873 0.000000 2.441025 4.955134 7.283060 8.788646 2.803374 3.200433 4.537655 5.402086 2.166934 5.587040 1.111241 6.408654 3.424537 6.732340 7.587705 7.438573 7.593906 9.747340 4.599978 5.192184 5.112257 1.774623 0.000000 5.171033 3.054840 5.276723 4.523652 5.251749 3.482070 2.734773 2.166325 4.746864 3.421479 5.664044 1.091762 3.539939 3.888681 3.404734 2.154870 6.063707 5.541202 3.705716 2.462473 4.333448 6.107683 6.596862 0.000000 6.961963 5.286192 4.609811 2.569612 6.671534 5.432695 4.693845 3.422859 6.378757 3.906830 7.263318 2.170953 5.610632 3.420578 2.153693 1.089718 5.116396 3.651726 5.490299 4.756475 5.000468 7.376675 8.305509 2.497513 0.000000 7.906414 7.940344 2.108459 2.400599 6.260510 6.575596 6.239002 4.872216 6.520293 3.868763 7.270286 4.943540 7.273573 2.634201 2.783820 4.064174 1.095837 2.813071 6.550810 7.051280 4.304310 6.806548 8.205460 5.955811 4.609334 0.000000 6.844988 7.471474 2.087489 3.789716 4.928337 5.683377 5.630968 4.546410 5.282806 3.390185 5.920667 5.058405 6.484281 2.709021 3.529061 4.643693 1.093208 4.328133 5.822408 6.615353 3.427532 5.352559 6.758818 6.073215 5.440803 1.807927 0.000000 8.512037 8.887545 1.997038 3.863389 6.129433 7.048082 6.699769 5.521544 6.693459 4.224603 7.512157 5.978692 7.981203 3.243020 3.986297 5.341014 1.095165 3.760578 6.719982 7.635552 4.225889 7.013996 8.284427 7.057498 6.063905 1.813638 1.806736 0.000000 9.124853 8.497555 2.308069 2.111948 7.006425 7.209045 6.355534 4.950962 7.420174 4.045089 8.525168 4.895941 8.065080 2.751279 2.634837 3.901608 2.767534 1.096198 6.490204 6.962047 4.585084 8.338650 9.415215 5.887665 4.352128 2.523372 3.805369 2.953097 0.000000 9.514156 8.316453 3.707931 2.084968 7.818431 7.530828 6.501101 5.091907 8.063467 4.640918 9.212125 4.609560 8.226780 3.505755 2.725707 3.465897 4.317904 1.093391 6.773342 6.835484 5.430314 9.174548 10.153759 5.391490 3.538277 3.850590 5.244413 4.703563 1.807329 0.000000 9.930831 9.101634 3.811283 1.996804 8.376355 8.255014 7.476370 5.984841 8.606001 5.329992 9.574602 5.538744 8.887278 3.969072 3.243515 4.250792 3.775681 1.095077 7.815019 7.964886 6.050935 9.328462 10.554155 6.386288 4.266504 3.007961 4.737000 4.035432 1.813925 1.807652 0.000000 0.6428746 0.1933077 0.1665879 -14.07918 -10.04675 -10.01311 -9.96447 -9.96056 -9.95944 -9.95574 -9.94030 -9.93877 -9.91771 -9.90552 -9.90479 -9.90417 -7.72699 -7.66622 -5.74989 -5.74450 -5.73630 -5.68880 -5.68320 -5.67644 -1.02709 -0.98344 -0.96303 -0.92529 -0.79943 -0.78071 -0.74736 -0.71137 -0.69215 -0.65928 -0.64800 -0.63427 -0.61151 -0.58548 -0.56178 -0.53724 -0.51090 -0.48034 -0.46743 -0.45817 -0.45087 -0.44686 -0.43482 -0.42114 -0.41888 -0.41170 -0.40644 -0.39026 -0.38788 -0.38706 -0.37757 -0.36244 -0.35969 -0.35217 -0.34472 -0.33421 -0.32722 -0.32467 -0.30435 -0.29153 -0.26231 -0.25608 -0.24379 -0.23327 -0.22300 -0.21215 -0.20763 -0.20066 -0.09636 -0.04721 -0.03851 -0.03543 -0.01481 0.01736 0.03932 0.06278 0.06698 0.08023 0.08915 0.10357 0.10709 0.11619 0.12169 0.12867 0.13113 0.14650 0.14846 0.15399 0.15737 0.16230 0.16545 0.16887 0.17779 0.18490 0.18665 0.20035 0.21414 0.21980 0.22302 0.22813 0.23416 0.24044 0.25462 0.25593 0.26553 0.27528 0.28586 0.29212 0.30229 0.30834 0.31341 0.31598 0.32489 0.33244 0.33652 0.34595 0.34849 0.36656 0.37892 0.38409 0.38977 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0.000000 7.109546 5.417128 4.634840 2.609001 6.706661 5.478860 4.744539 3.454202 6.396565 3.914867 7.331310 2.190080 5.718748 3.431665 2.155361 1.094610 5.135772 3.701318 5.551877 4.813175 5.009500 7.392869 8.348978 2.529989 0.000000 8.372018 8.307577 2.143411 2.452261 6.394560 6.789203 6.363728 4.982290 6.746286 3.967083 7.604122 5.035073 7.613509 2.718364 2.849308 4.128646 1.105222 2.952786 6.637231 7.160826 4.393817 7.154254 8.495169 6.048208 4.654553 0.000000 7.272740 7.780872 2.131082 3.796013 5.017418 5.844097 5.690436 4.583685 5.479125 3.451072 6.230394 5.061079 6.768453 2.745489 3.523754 4.618003 1.106421 4.434557 5.841231 6.655081 3.513449 5.694225 7.031043 6.071701 5.399138 1.809721 0.000000 8.937478 9.206937 2.067477 3.934241 6.248990 7.236030 6.806406 5.620489 6.907601 4.316088 7.819044 6.070659 8.277302 3.329811 4.068848 5.418349 1.100526 3.947954 6.793939 7.728978 4.303636 7.353574 8.544787 7.148767 6.131164 1.813471 1.806587 0.000000 9.554156 8.755363 2.389448 2.144455 7.214545 7.417505 6.471295 5.058658 7.668634 4.123272 8.870236 4.999585 8.354162 2.833282 2.721350 3.994223 2.918866 1.104572 6.596080 7.044924 4.644295 8.715195 9.707142 5.991421 4.427789 2.677662 3.955006 3.173424 0.000000 9.781820 8.421133 3.738300 2.130774 7.923115 7.613381 6.515146 5.105180 8.176188 4.622114 9.410085 4.635556 8.372409 3.510895 2.761432 3.511992 4.425420 1.106375 6.794447 6.819562 5.393850 9.393095 10.299241 5.421088 3.593958 3.986945 5.329087 4.894437 1.809080 0.000000 10.387730 9.384236 3.900069 2.066782 8.585135 8.469934 7.592613 6.093203 8.858326 5.417198 9.940511 5.635034 9.198753 4.061536 3.331970 4.339676 3.960605 1.100479 7.916905 8.044577 6.127703 9.724113 10.872178 6.480219 4.333917 3.217020 4.920940 4.274191 1.814241 1.806855 0.000000 0.6427841 0.1806741 0.1557020 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 50501 LenC2= 8767 LenP2D= 27774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1540.21577222782 -1540.08481472471 0.130957503112 -1540.37496143894 -0.290146714231 -1540.42233744580 -0.047376006863 -1540.47575168560 -0.053414239799 -1540.48482145555 -0.009069769952 -1540.48541980172 -0.000598346163 -1540.48556216723 -0.000142365518 -1540.48558062586 -0.000018458622 -1540.48573395739 -0.000153331530 -1540.48573228445 0.000001672939 -1540.48573469318 -0.000002408730 -1540.48573467134 0.000000021842 -1540.48573477621 -0.000000104879 -1540.48573478039 -0.000000004174 -1540.48573478083 -0.000000000437 -1540.48573478080 0.000000000025 -1540.48573478082 -0.000000000023 -1540.48573478 18 1.535963104121e+03 -6.745258156877e+03 2.111381510471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37518445e-01 -9.43938027e-01 3.40213745e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 8 8 8 7 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 0.025385150 0.011497003 0.029683114 -0.006970672 0.052663728 0.003829861 -0.004535195 -0.003391746 -0.008416926 -0.001055353 -0.000838400 0.009919202 -0.026810643 -0.055270068 -0.041237491 -0.000866212 -0.010290477 -0.007917778 0.006029413 0.001304953 -0.013479388 0.008199872 0.000949748 -0.005930980 0.012536965 0.057166849 0.022920512 0.000460159 -0.000730714 -0.002713596 0.007368311 -0.026631219 0.002637734 0.002224406 0.011607038 0.000445739 0.000000756 -0.032695984 -0.009724060 0.003985146 0.003396043 -0.007204587 0.006270232 0.005474023 0.005097241 0.001683097 0.002626418 0.002055450 -0.006860080 -0.008023196 -0.004142443 -0.008044841 -0.002413064 0.007659772 0.002124792 0.001700548 0.009773582 0.002291224 -0.007346360 0.007516540 -0.001499558 -0.000232343 -0.000864334 -0.001702425 0.004257357 -0.004217385 -0.005051679 0.003644458 -0.001244667 0.001970165 0.001402856 -0.001233012 -0.002646836 0.001040080 0.001653793 -0.002649831 0.000792067 0.006207701 0.005331568 -0.003415475 0.006397178 -0.002159488 -0.005976482 0.007264660 -0.001985444 -0.003804370 -0.004067774 -0.004491557 0.003644928 -0.006793977 -0.008531441 -0.002108201 -0.003873680 0.057166849 0.013869292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1540.50434726422 -1540.50437906344 -0.000031799217 -1540.50437848479 0.000000578645 -1540.50437925802 -0.000000773223 -1540.50437931433 -0.000000056313 -1540.50437933299 -0.000000018655 -1540.50437933431 -0.000000001329 -1540.50437933443 -0.000000000112 -1540.50437933441 0.000000000014 -1540.50437933445 -0.000000000033 -1540.50437933 10 1.534922250549e+03 -6.682216467388e+03 2.080486029441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.131812 -88.070586 -18.785313 -18.784979 -18.783638 -14.090233 -10.047991 -10.026249 -9.968118 -9.965839 -9.964377 -9.958278 -9.942917 -9.942848 -9.925114 -9.911568 -9.911070 -9.910088 -7.732808 -7.672509 -5.755699 -5.751148 -5.742355 -5.695742 -5.689644 -5.682916 -1.000037 -0.967173 -0.947038 -0.921765 -0.791153 -0.772712 -0.735185 -0.709045 -0.687347 -0.657563 -0.644266 -0.631645 -0.612309 -0.591052 -0.558485 -0.537879 -0.506077 -0.476318 -0.463790 -0.454632 -0.446670 -0.442583 -0.429515 -0.420445 -0.412940 -0.403891 -0.399321 -0.388522 -0.385252 -0.383381 -0.376326 -0.361804 -0.358539 -0.348279 -0.342136 -0.338553 -0.327725 -0.325529 -0.301442 -0.290240 -0.258534 -0.251391 -0.247775 -0.233263 -0.226209 -0.212965 -0.210087 -0.203053 -0.108690 -0.053700 -0.045638 -0.042876 -0.037053 -0.003944 0.028887 0.053317 0.062603 0.072079 0.081673 0.098617 0.101537 0.112054 0.118089 0.125905 0.129036 0.141492 0.144407 0.149849 0.158429 0.161596 0.162562 0.165817 0.169700 0.178301 0.179280 0.191442 0.205630 0.217967 0.219149 0.223047 0.227139 0.237070 0.248884 0.252921 0.262157 0.270855 0.281601 0.290450 0.293906 0.299616 0.306147 0.308729 0.316813 0.326547 0.335328 0.340350 0.343102 0.357942 0.370734 0.378170 0.383956 0.391775 0.395205 0.403255 0.406676 0.418240 0.433809 0.436407 0.453653 0.459095 0.472767 0.497243 0.506496 0.508770 0.518339 0.540708 0.542110 0.568412 0.570506 0.574439 0.589272 0.601833 0.615143 0.633500 0.639708 0.658392 0.661035 0.668972 0.692279 0.736512 0.755412 0.770391 0.772013 0.779798 0.816437 0.823944 0.831304 0.848820 0.860945 0.874538 0.886320 0.897543 0.911123 0.920437 0.940906 0.960416 0.981549 0.992407 1.009829 1.028721 1.052563 1.062933 1.075015 1.092260 1.107907 1.119147 1.122794 1.132699 1.146430 1.173514 1.195891 1.206452 1.217701 1.267965 1.329586 1.395376 1.456098 1.663186 1.721099 1.752476 5.081350 5.087068 5.118597 5.158698 5.177074 5.187048 7.295841 7.453219 22.286493 22.357407 22.398314 22.509615 22.527543 22.535135 22.563019 22.577762 22.608880 22.645027 22.701626 22.781872 31.438630 41.517951 41.547320 41.562783 191.523927 191.710142 121.095974 121.096054 29.117511 29.116909 29.117538 22.044906 15.957094 15.958104 15.954488 15.955974 15.955552 15.957021 15.958517 15.958568 15.955565 15.954126 15.954797 15.953144 18.392654 18.391285 17.453899 17.459830 17.472887 17.450281 17.462514 17.470099 2.450135 2.434621 2.620229 2.112089 1.601785 1.772224 1.967182 1.729494 1.671355 1.671521 2.216979 1.643287 1.706345 1.906920 1.499667 1.685652 1.537779 1.404827 1.307034 1.401452 1.629884 1.685666 1.547597 1.376772 1.265007 1.246736 1.957799 1.434373 1.294264 1.301460 1.357314 1.361446 2.009402 1.512522 1.697987 1.821161 1.358705 1.424122 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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 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 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 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74112 1.22723 0.97912 1.00679 1.09869 0.85414 1.80124 1.78906 1.80342 0.21017 0.21215 0.20986 0.73803 0.58233 0.76578 0.65228 0.29753 0.71397 0.74106 1.22734 0.97779 1.00881 1.07644 0.87198 1.80392 1.78936 1.80228 0.21053 0.21317 0.21102 0.76144 0.57399 0.73715 0.80871 0.26957 0.79646 1.13234 0.85941 0.94066 0.91798 1.28478 1.05438 1.08553 0.43525 0.26493 0.33003 1.13233 0.85941 0.94083 0.91506 0.95096 1.34876 1.12564 0.16560 0.47189 0.38748 1.13255 0.85913 0.97772 0.86484 1.13608 1.15999 1.07351 0.36034 0.31357 0.33359 1.15930 0.83093 0.83735 0.66600 1.02876 0.97672 1.05474 0.23188 -0.02033 0.26180 1.17429 0.81413 0.73052 0.74509 0.80554 0.98425 0.85894 0.05038 0.29258 0.15103 1.17437 0.81404 0.75338 0.37722 0.86257 0.90771 0.82175 -0.10597 -0.26416 0.09923 1.17456 0.81412 0.79654 0.19947 0.82770 0.83754 0.81264 0.06727 0.05953 0.08599 1.17436 0.81393 0.74952 0.59302 0.88191 0.92831 0.81466 0.13093 0.18623 0.24137 1.17427 0.81415 0.71699 0.83882 0.91212 0.85758 0.91031 0.20420 0.14216 0.21646 1.17439 0.81404 0.75179 0.56787 0.89236 0.92315 0.79795 0.11934 0.16359 0.19011 1.17461 0.81414 0.78091 0.65626 0.79934 0.92740 0.78393 0.24459 0.08809 0.25792 1.17442 0.81392 0.76511 0.34116 0.88597 0.78750 0.86688 -0.00537 -0.00249 0.15244 1.17443 0.81394 0.76668 0.35274 0.78239 0.93233 0.82115 0.01507 -0.00663 0.15940 1.17437 0.81404 0.75105 0.55529 0.90019 0.90475 0.81575 0.06667 0.13528 0.22489 1.17438 0.81431 0.74656 0.69659 0.96301 0.90126 0.76147 0.20625 0.16436 0.10099 1.17438 0.81432 0.74672 0.69762 0.79036 0.96704 0.86876 0.11620 0.19794 0.15727 0.50812 0.23262 0.50581 0.23527 0.50777 0.20531 0.50138 0.19303 0.50145 0.19331 0.51244 0.22887 0.51093 0.23738 0.50991 0.23869 0.51265 0.26358 0.51398 0.25452 0.50928 0.23441 0.51266 0.26320 0.51401 0.25530 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 S S O O O N 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 0.317082 0.118993 -0.305300 -0.297966 -0.211307 -0.027144 -0.606765 0.559861 0.324627 -0.514248 -0.787072 -0.394593 -0.527197 0.220466 0.188500 -0.342270 -0.529187 -0.530599 0.259261 0.258918 0.286923 0.305591 0.305243 0.258689 0.251683 0.251397 0.223766 0.231492 0.256317 0.224145 0.230694 0.00000 -3.10758739e-01 -8.06636731e-01 1.13107050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7899 -2.0503 0.2875 2.2159 -106.3093 -123.9604 -122.2145 -8.4176 -0.4482 -10.2697 11.1854 -6.4657 -4.7198 -8.4176 -0.4482 -10.2697 -223.0636 -109.8610 -27.0914 -95.2636 -97.2951 -11.2813 -48.5298 -34.2153 12.0464 -6.7131 -6193.7026 -1914.0395 -577.5303 -725.4889 -44.0559 -544.7985 -86.8857 -57.4475 -57.3914 -1470.9347 -1260.5553 -420.0201 -110.4974 -40.4885 -174.6731 0 -1540.5043793 3.817E-9 3.687E-5 8.3160994,-4.8070586,-3.5090408,-6.2582957,-0.3332551,-7.6352795 C01 [X(C12H13N1O3S2)] -0.3107587 -0.8066367 0.1131071 @ 0.000031870 0.000020280 -0.000029933 0.000071918 -0.000033861 -0.000027339 0.000012147 -0.000035451 -0.000013299 -0.000005196 0.000034801 -0.000008127 0.000017809 -0.000044173 -0.000018131 0.000136669 -0.000020662 0.000059130 -0.000003838 0.000043744 -0.000052145 -0.000021396 0.000004892 0.000024213 -0.000051749 0.000131715 0.000080825 0.000002383 -0.000001266 0.000003248 0.000009554 -0.000050661 -0.000040524 -0.000015983 -0.000009656 -0.000004322 -0.000199288 -0.000047962 0.000034677 0.000012155 0.000039983 0.000014742 0.000009195 -0.000019941 -0.000015740 0.000004984 -0.000005211 -0.000001644 0.000014853 0.000015847 0.000035131 0.000008515 -0.000006969 -0.000030699 0.000002286 -0.000013168 0.000003718 -0.000001564 0.000002084 -0.000006300 0.000000720 -0.000002159 0.000000214 -0.000008346 0.000017465 0.000000099 -0.000000751 0.000016800 0.000007540 0.000001512 -0.000012164 -0.000003291 0.000000974 -0.000006601 -0.000009907 0.000001154 -0.000014212 -0.000011673 -0.000018045 -0.000000563 -0.000018270 -0.000002995 0.000004098 0.000007395 -0.000007872 0.000007736 0.000009872 -0.000001236 -0.000008805 0.000021448 -0.000000441 -0.000005958 -0.000010907 270.26329999999984 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000211732 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.26329999999984 0 1 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20339.inp" -scrdir="/scratch/" chk=000211732-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 000211732 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 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (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| 0.000218 0.000048 0.061431 0.019176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.3038739856 222 508 222 74 74 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 31 31 31 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081702 0.000000 7.724999 7.539493 0.000000 8.353091 7.392072 2.931734 0.000000 3.980704 5.114065 5.020964 6.887474 0.000000 2.663984 2.765443 5.661332 6.535676 2.356731 0.000000 4.118155 3.224008 4.971761 5.779138 2.851363 1.498447 0.000000 4.924608 3.945575 3.732771 4.255855 3.448873 2.523887 1.523544 0.000000 2.755107 4.032844 5.604506 6.995462 1.255247 1.416449 2.511642 3.308779 0.000000 5.710556 5.269101 2.424296 3.762486 3.309759 3.369605 2.549034 1.416892 3.623823 0.000000 1.886007 4.326446 6.765382 8.018822 2.461042 2.442213 3.847821 4.604096 1.526074 4.961566 0.000000 5.389861 3.809069 4.243711 3.724372 4.753328 3.391996 2.557148 1.418586 4.401031 2.445205 5.482995 0.000000 1.831610 1.682604 6.751364 7.181929 3.594280 1.401212 2.541807 3.435969 2.422631 4.497609 2.668724 3.831157 0.000000 6.756379 6.232272 1.415343 2.488066 4.536819 4.623896 3.849799 2.456907 4.859557 1.409535 6.063154 2.828946 5.606642 0.000000 7.125403 6.154935 2.484065 1.412814 5.611005 5.163540 4.367054 2.843770 5.679771 2.453836 6.779642 2.451283 5.872400 1.426273 0.000000 6.497440 5.060011 3.759199 2.423367 5.682368 4.644476 3.852920 2.453736 5.470848 2.820549 6.507066 1.410796 5.093074 2.450041 1.411847 0.000000 8.034446 8.187892 1.482002 3.135419 5.631426 6.352794 5.945144 4.693171 6.144194 3.482878 7.056805 5.056975 7.321564 2.436131 3.111663 4.407142 0.000000 9.550599 8.508697 3.091606 1.482999 7.633246 7.507655 6.563218 5.084975 7.922407 4.407385 9.076356 4.716061 8.293928 3.102062 2.443162 3.516238 3.494732 0.000000 4.689245 4.153087 4.976811 6.253683 2.498546 2.087182 1.103345 2.174193 2.590832 2.692315 4.059030 3.420653 3.321291 4.078292 4.859135 4.588721 6.063195 6.851431 0.000000 4.376349 2.711767 5.817213 6.250358 3.838795 2.090676 1.102786 2.179697 3.345369 3.421501 4.506152 2.707976 2.607952 4.600730 4.870519 4.092470 6.840354 7.017843 1.804881 0.000000 5.766544 5.750151 2.616584 4.641624 2.644961 3.431501 2.768608 2.189682 3.309843 1.095053 4.697032 3.445420 4.735041 2.158021 3.437195 3.915329 3.659701 5.131898 2.511629 3.769740 0.000000 2.487699 5.022050 6.559350 7.838003 2.817455 3.162683 4.479213 4.926726 2.164861 5.074470 1.101298 5.747511 3.410598 5.990303 6.712191 6.582822 6.623575 8.937529 4.728921 5.248697 4.815330 0.000000 2.488879 5.024612 7.532577 8.993089 2.799031 3.183281 4.511793 5.444244 2.166193 5.749748 1.100932 6.420710 3.421272 6.918482 7.733109 7.495053 7.863861 9.982889 4.514436 5.116831 5.332478 1.799400 0.000000 5.179918 3.057682 5.338799 4.599123 5.255786 3.455477 2.760661 2.178896 4.686788 3.437655 5.628468 1.095186 3.526368 3.924095 3.442434 2.177055 6.119607 5.608876 3.753389 2.505400 4.353448 6.010485 6.546674 0.000000 7.109545 5.417128 4.634840 2.609001 6.706660 5.478860 4.744540 3.454201 6.396565 3.914867 7.331310 2.190081 5.718748 3.431666 2.155361 1.094610 5.135772 3.701318 5.551876 4.813175 5.009500 7.392869 8.348978 2.529989 0.000000 8.372018 8.307577 2.143410 2.452262 6.394559 6.789204 6.363728 4.982290 6.746285 3.967082 7.604122 5.035073 7.613510 2.718363 2.849308 4.128646 1.105222 2.952785 6.637231 7.160827 4.393817 7.154254 8.495169 6.048208 4.654554 0.000000 7.272741 7.780872 2.131081 3.796013 5.017418 5.844098 5.690436 4.583685 5.479125 3.451072 6.230394 5.061079 6.768454 2.745489 3.523754 4.618003 1.106421 4.434556 5.841232 6.655081 3.513450 5.694225 7.031043 6.071701 5.399138 1.809721 0.000000 8.937478 9.206936 2.067477 3.934242 6.248990 7.236030 6.806407 5.620489 6.907601 4.316088 7.819044 6.070659 8.277303 3.329811 4.068848 5.418349 1.100525 3.947954 6.793939 7.728978 4.303636 7.353574 8.544787 7.148767 6.131164 1.813471 1.806587 0.000000 9.554155 8.755362 2.389447 2.144455 7.214544 7.417505 6.471295 5.058657 7.668633 4.123271 8.870235 4.999585 8.354162 2.833282 2.721349 3.994223 2.918865 1.104572 6.596080 7.044924 4.644294 8.715194 9.707142 5.991421 4.427789 2.677661 3.955005 3.173424 0.000000 9.781819 8.421133 3.738299 2.130774 7.923114 7.613381 6.515146 5.105179 8.176188 4.622113 9.410085 4.635556 8.372410 3.510895 2.761432 3.511992 4.425420 1.106375 6.794447 6.819562 5.393850 9.393095 10.299241 5.421088 3.593959 3.986945 5.329087 4.894437 1.809080 0.000000 10.387729 9.384235 3.900068 2.066782 8.585135 8.469934 7.592614 6.093203 8.858326 5.417198 9.940510 5.635034 9.198754 4.061535 3.331970 4.339676 3.960605 1.100479 7.916905 8.044577 6.127703 9.724112 10.872178 6.480219 4.333917 3.217020 4.920939 4.274191 1.814241 1.806855 0.000000 C12H13NO3S2 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,12,16,10,7,11,8,15,14,9,13,6,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,17.1/rA:31SS1OOO1NCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s8;s1s9;s8;s1s2s6;s3s10;s4s14;s12s15;s3;s4;s7;s7;s10;s11;s11;s12;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6427842 0.1806741 0.1557020 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= 10153 NPrTT= 50501 LenC2= 8767 LenP2D= 27774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1540.22758561293 -1539.82231723570 0.405268377227 -1540.29719330572 -0.474876070014 -1540.47534264732 -0.178149341606 -1540.48870998832 -0.013367340995 -1540.50248905701 -0.013779068692 -1540.50389420673 -0.001405149719 -1540.50423574950 -0.000341542774 -1540.50431286190 -0.000077112397 -1540.50432298236 -0.000010120462 -1540.50440499508 -0.000082012716 -1540.50440495873 0.000000036348 -1540.50440526641 -0.000000307679 -1540.50440552280 -0.000000256389 -1540.50440556327 -0.000000040471 -1540.50440556647 -0.000000003204 -1540.50440556666 -0.000000000193 -1540.50440556668 -0.000000000015 -1540.50440556670 -0.000000000016 -1540.50440557 19 1.534922036786e+03 -6.682215859276e+03 2.080485542938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 6.40D+02 1.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 2.72D+02 4.22D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 3.18D+00 2.68D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 3.22D-03 5.72D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 9.00D-07 5.82D-05. 16 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 9.79D-11 1.32D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 1.13D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.242 -8.743 207.770 -3.676 1.597 115.162 350.775 -41.134 517.240 -12.449 24.964 218.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2308.100S 2017-11-19T07:26:34.000+01:00 -88.13183 -88.07060 -18.78531 -18.78498 -18.78363 -14.09025 -10.04800 -10.02626 -9.96812 -9.96584 -9.96438 -9.95828 -9.94291 -9.94285 -9.92512 -9.91157 -9.91107 -9.91010 -7.73282 -7.67253 -5.75571 -5.75116 -5.74237 -5.69576 -5.68966 -5.68293 -1.00004 -0.96717 -0.94704 -0.92177 -0.79116 -0.77272 -0.73519 -0.70905 -0.68735 -0.65756 -0.64427 -0.63165 -0.61231 -0.59106 -0.55849 -0.53788 -0.50608 -0.47632 -0.46379 -0.45463 -0.44667 -0.44259 -0.42951 -0.42044 -0.41294 -0.40389 -0.39932 -0.38852 -0.38525 -0.38338 -0.37633 -0.36180 -0.35854 -0.34828 -0.34214 -0.33856 -0.32773 -0.32553 -0.30144 -0.29024 -0.25854 -0.25139 -0.24778 -0.23326 -0.22622 -0.21296 -0.21009 -0.20305 -0.10869 -0.05370 -0.04564 -0.04288 -0.03706 -0.00395 0.02889 0.05331 0.06260 0.07207 0.08166 0.09859 0.10154 0.11205 0.11807 0.12589 0.12903 0.14147 0.14440 0.14984 0.15842 0.16158 0.16255 0.16582 0.16969 0.17829 0.17928 0.19142 0.20562 0.21796 0.21913 0.22300 0.22713 0.23702 0.24889 0.25291 0.26210 0.27086 0.28154 0.29044 0.29390 0.29958 0.30613 0.30873 0.31675 0.32649 0.33533 0.34034 0.34307 0.35793 0.37073 0.37819 0.38393 0.39176 0.39521 0.40321 0.40661 0.41820 0.43380 0.43638 0.45364 0.45911 0.47278 0.49725 0.50653 0.50877 0.51835 0.54068 0.54214 0.56841 0.57050 0.57444 0.58928 0.60184 0.61512 0.63351 0.63974 0.65838 0.66095 0.66896 0.69226 0.73652 0.75542 0.77041 0.77202 0.77984 0.81645 0.82395 0.83129 0.84882 0.86093 0.87455 0.88631 0.89758 0.91112 0.92044 0.94090 0.96041 0.98153 0.99240 1.00984 1.02872 1.05254 1.06293 1.07500 1.09225 1.10788 1.11914 1.12280 1.13269 1.14643 1.17351 1.19588 1.20644 1.21768 1.26794 1.32958 1.39536 1.45610 1.66317 1.72110 1.75247 5.08135 5.08705 5.11858 5.15871 5.17707 5.18705 7.29582 7.45321 22.28649 22.35740 22.39831 22.50962 22.52754 22.53514 22.56302 22.57776 22.60888 22.64502 22.70162 22.78187 31.43861 41.51795 41.54732 41.56279 191.52391 191.71013 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 S S O O O N 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 0.317197 0.119044 -0.305316 -0.297935 -0.211249 -0.027041 -0.606626 0.559976 0.324407 -0.514227 -0.787214 -0.394733 -0.527325 0.220549 0.188328 -0.342241 -0.529187 -0.530663 0.259224 0.258915 0.286953 0.305628 0.305269 0.258724 0.251707 0.251381 0.223766 0.231499 0.256314 0.224157 0.230718 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 S S O O O N C C C C C C C C C C C C 0.317197 0.119044 -0.305316 -0.297935 -0.211249 -0.027041 -0.088488 0.559976 0.324407 -0.227273 -0.176317 -0.136009 -0.527325 0.220549 0.188328 -0.090534 0.177459 0.180527 0.00000 -4.57230005e-01 7.23375719e-01 -1.65148327e-01 2.19241920e+02 -8.74345744e+00 2.07769922e+02 -3.67640763e+00 1.59709616e+00 1.15161981e+02 -9.3505 0.0009 0.0023 0.0029 3.4564 8.5546 15.7681 35.1020 46.7561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5655 35.0884 46.7534 67.1464 92.7271 104.4291 116.9524 122.3720 150.5205 156.3611 164.3355 189.0824 220.8561 254.1713 260.1766 305.2208 346.7856 354.7865 369.5339 395.2023 426.5168 467.7029 492.7216 508.7614 514.6968 527.4818 570.5807 583.7453 598.6079 670.5273 707.5227 720.5190 734.0114 757.2487 809.9100 847.0750 877.9557 890.7283 915.2177 927.1476 946.1772 963.8035 979.2949 1006.1600 1061.3351 1094.2000 1113.5150 1114.8783 1117.4582 1139.7803 1153.8885 1156.5794 1192.4897 1197.5728 1222.7829 1245.1171 1261.7634 1266.7797 1332.0464 1369.0633 1372.8805 1404.6630 1421.4603 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