Gaussian 09 GINC-KIMIK2033 CBGUSER 000296290 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 322.23189999999977 0 1 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32685.inp" -scrdir="/scratch/" chk=000296290.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 000296290 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 18 18 21 21 21 22 22 22 23 23 23 2 3 7 10 19 22 20 23 17 16 26 16 20 19 20 11 12 14 24 15 25 14 15 17 27 28 18 21 19 29 30 31 32 33 34 35 36 37 38 1.4495 1.433 1.7578 1.7248 1.351 1.4637 1.3536 1.463 1.2074 1.3894 1.0319 1.3852 1.3728 1.3732 1.3752 1.3964 1.4012 1.3997 1.1033 1.3965 1.0976 1.3982 1.4011 1.5101 1.0891 1.0914 1.409 1.4983 1.4079 1.0826 1.0983 1.0998 1.1015 1.0951 1.0951 1.0947 1.0969 1.0986 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 7 19 20 1 1 16 16 19 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 7 7 8 6 6 13 16 16 19 4 4 9 5 5 8 17 17 17 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 1 1 1 1 1 1 4 5 7 7 7 8 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 22 23 16 26 26 20 20 11 12 12 14 24 24 15 25 25 15 17 17 13 27 27 13 28 28 8 18 18 13 21 21 19 29 29 9 18 18 8 9 9 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.9665 99.1039 109.0565 111.171 111.8018 103.9518 117.5799 116.618 124.4156 118.6134 116.7307 116.1898 114.5498 121.0207 118.8645 120.1061 120.1015 120.3949 119.5005 120.074 120.1886 119.7323 120.5618 120.3585 119.0772 119.5733 119.9219 120.5041 119.5718 120.261 120.1612 115.2187 123.0219 121.7513 121.5617 123.3354 115.1004 116.6689 122.9665 120.3638 119.3946 116.5913 124.0128 120.0411 113.2317 126.722 112.6925 111.3101 111.1715 107.0291 107.7213 106.6128 101.2691 109.7706 109.7856 112.3852 112.457 110.764 109.5563 110.5888 101.1053 110.4875 112.2445 112.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 22 22 19 19 19 23 23 20 20 20 1 1 26 26 20 20 16 16 20 20 19 19 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 15 15 17 17 14 14 17 17 14 14 15 15 7 7 8 8 6 6 6 13 13 13 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 19 19 22 22 22 20 20 23 23 23 16 16 16 16 16 16 20 20 19 19 20 20 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 16 26 16 26 16 26 11 12 11 12 11 12 9 18 33 34 35 8 9 36 37 38 8 18 8 18 7 18 5 9 4 18 5 8 14 24 14 24 15 25 15 25 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 6 21 6 21 19 29 19 29 30 31 32 30 31 32 4 9 4 9 -177.4657 -3.2933 -50.2698 123.9026 70.1679 -115.6597 164.358 -14.5717 29.3391 -149.5907 -90.6724 90.3978 0.5094 -179.0967 179.6113 60.6471 -61.3358 11.5232 -169.2538 62.0509 -59.969 -179.3207 -1.5302 179.4871 -175.8025 5.2148 178.2654 -2.7377 -176.8802 4.0106 179.9384 -0.4865 178.42 -2.4192 179.9529 0.5938 -1.1306 179.5103 179.7134 0.5383 0.7736 -178.4015 0.5093 -179.7932 179.8742 -0.4284 0.2002 -178.9103 179.3791 0.2686 0.47 -179.2256 179.8924 0.1968 -0.8239 178.2875 179.7464 -1.1423 -119.9852 60.5693 59.4457 -119.9998 179.1839 -1.1509 0.2663 179.9315 -138.1045 101.6409 -17.0562 41.3299 -78.9247 162.3782 -178.9619 1.4521 1.3637 -178.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12599 LenP2D= 38986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00166 0.00229 0.00467 0.00550 0.00872 0.00923 0.01659 0.01798 0.01873 0.01956 0.01997 0.02035 0.02071 0.02079 0.02106 0.02114 0.02115 0.02132 0.02176 0.02265 0.02331 0.02658 0.02765 0.03427 0.03600 0.06051 0.07149 0.07160 0.09732 0.10085 0.10104 0.10547 0.10630 0.11203 0.12634 0.13061 0.15290 0.15758 0.15899 0.15964 0.15987 0.16005 0.16011 0.16030 0.16047 0.16068 0.16107 0.16247 0.16493 0.16618 0.17747 0.20415 0.21969 0.22080 0.23290 0.23531 0.23867 0.23947 0.24635 0.24794 0.24999 0.25018 0.25097 0.25269 0.25379 0.25849 0.27215 0.27957 0.28833 0.31846 0.32716 0.33523 0.33648 0.33701 0.33928 0.33961 0.34001 0.34080 0.34178 0.34231 0.34244 0.34304 0.34664 0.34997 0.35698 0.36807 0.38274 0.40883 0.41637 0.41959 0.42573 0.42666 0.44858 0.45127 0.45764 0.45876 0.47056 0.47600 0.48594 0.49423 0.50008 0.53191 0.54810 0.57326 0.72563 0.95536 0.99322 RFO step: Lambda=-4.44426419D-08. 1 2 3 0.00209931 0.00000129 0.00000000 0.00000070 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.07501 3.06072 3.51860 3.56480 2.60200 2.80188 2.60335 2.78951 2.38870 2.63634 1.94380 2.59625 2.56563 2.56398 2.57371 2.64741 2.65437 2.66739 2.06677 2.66133 2.06752 2.68414 2.68757 2.85612 2.06807 2.06864 2.67160 2.87733 2.68023 2.06063 2.09016 2.09032 2.07882 2.07732 2.08314 2.08321 2.08587 2.08551 2.07785 2.11633 1.73132 1.89998 1.98424 1.89530 1.80952 2.04004 2.03964 2.16733 1.88406 2.09044 2.01933 2.01334 2.05376 2.05758 2.16994 2.04968 2.09547 2.13791 2.04724 2.11047 2.12537 2.08932 2.13427 2.05957 2.10355 2.07747 2.10215 2.10644 2.11509 2.06163 2.04097 2.10231 2.13869 2.09439 2.11177 2.07703 2.01775 2.15562 2.10978 2.08362 2.04408 2.15539 2.07715 1.98533 2.22071 1.93995 1.93873 1.90314 1.87589 1.90297 1.90247 1.81692 1.92723 1.92697 1.94499 1.94437 1.90253 1.92768 1.92761 1.81913 1.90768 1.94066 1.94001 -2.91776 -0.32924 -0.64590 1.94263 1.40867 -2.28599 2.50828 -0.57000 0.17125 -2.90704 -1.94422 1.26068 0.01182 -3.11544 3.13090 1.04147 -1.06372 0.04009 -3.10363 1.00715 -1.10520 3.09298 -0.46839 2.72485 -2.99648 0.19676 -3.09838 -0.00960 -3.10192 0.04212 -3.14085 -0.01455 3.11355 -0.03038 -3.08670 0.03801 -0.01287 3.11184 3.09530 -0.03117 0.02161 -3.10486 -0.00455 3.13278 -3.12882 0.00851 -0.01300 3.13530 3.11333 -0.02155 0.01217 -3.12510 -3.13633 0.00958 -0.00307 3.13201 -3.13804 -0.00296 3.13798 -0.00365 -0.01041 3.13115 3.05871 -0.07439 -0.02826 3.12183 -2.10475 2.09058 -0.00640 1.03687 -1.05098 3.13523 -3.11520 0.04137 0.01814 -3.10848 0.00005 0.00001 -0.00012 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00067 0.00008 0.00003 0.00001 0.00001 0.00001 0.00006 -0.00003 -0.00006 -0.00003 0.00001 0.00001 -0.00002 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-0.00006 -0.00012 0.00001 -0.00001 -0.00005 -0.00011 -0.00016 0.00002 0.00012 0.00013 0.00023 0.00002 0.00005 0.00006 0.00009 -0.00005 -0.00005 -0.00015 -0.00015 0.00006 0.00003 0.00004 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00029 -0.00021 -0.00031 -0.00023 0.00025 0.00033 0.00012 0.00020 0.00053 0.00055 0.00046 0.00045 0.00047 0.00038 0.00009 0.00000 0.00002 -0.00008 0.00007 -0.00001 -0.00033 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00014 0.00004 -0.00017 -0.00021 0.00004 0.00016 -0.00007 0.00005 0.00025 0.00012 0.00002 -0.00003 0.00000 0.00013 -0.00014 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00007 0.00007 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00008 0.00001 -0.00003 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0.00036 0.00017 -0.00003 -0.00006 -0.00025 -0.00007 -0.00005 -0.00007 -0.00006 -0.00008 0.00009 0.00023 0.00008 0.00023 0.00001 0.00005 0.00002 0.00007 -0.00005 -0.00004 -0.00020 -0.00018 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00047 -0.00037 -0.00046 -0.00036 0.00026 0.00023 0.00005 0.00002 0.00117 0.00118 0.00102 0.00107 0.00107 0.00091 0.00004 0.00006 0.00007 0.00009 3.07507 3.06065 3.51759 3.56490 2.60202 2.80187 2.60338 2.78951 2.38876 2.63630 1.94373 2.59622 2.56567 2.56398 2.57368 2.64738 2.65437 2.66741 2.06675 2.66133 2.06753 2.68415 2.68758 2.85606 2.06807 2.06863 2.67161 2.87731 2.68020 2.06063 2.09019 2.09030 2.07881 2.07732 2.08314 2.08321 2.08586 2.08553 2.07785 2.11642 1.73136 1.89983 1.98409 1.89538 1.80962 2.03999 2.03968 2.16785 1.88459 2.09064 2.01931 2.01333 2.05386 2.05745 2.16998 2.04965 2.09552 2.13788 2.04723 2.11043 2.12542 2.08933 2.13425 2.05958 2.10355 2.07750 2.10213 2.10643 2.11511 2.06163 2.04107 2.10220 2.13871 2.09437 2.11173 2.07709 2.01773 2.15563 2.10979 2.08360 2.04409 2.15540 2.07715 1.98532 2.22072 1.93981 1.93893 1.90312 1.87586 1.90292 1.90251 1.81691 1.92724 1.92695 1.94500 1.94436 1.90255 1.92776 1.92754 1.81914 1.90771 1.94068 1.93994 -2.91873 -0.32791 -0.64681 1.94400 1.40783 -2.28454 2.50957 -0.56871 0.17248 -2.90580 -1.94290 1.26200 0.01197 -3.11527 3.13061 1.04117 -1.06404 0.03977 -3.10379 1.00602 -1.10639 3.09190 -0.46650 2.72655 -2.99724 0.19581 -3.09873 -0.00976 -3.10156 0.04229 -3.14088 -0.01461 3.11330 -0.03045 -3.08676 0.03793 -0.01293 3.11176 3.09539 -0.03094 0.02169 -3.10463 -0.00455 3.13283 -3.12880 0.00858 -0.01306 3.13527 3.11313 -0.02173 0.01219 -3.12512 -3.13630 0.00957 -0.00306 3.13200 -3.13805 -0.00298 3.13750 -0.00402 -0.01088 3.13079 3.05896 -0.07416 -0.02822 3.12185 -2.10358 2.09176 -0.00538 1.03794 -1.04991 3.13614 -3.11516 0.04143 0.01820 -3.10839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000011 0.008363 0.002099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.049773e-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 R37 R38 R39 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 18 18 21 21 21 22 22 22 23 23 23 2 3 7 10 19 22 20 23 17 16 26 16 20 19 20 11 12 14 24 15 25 14 15 17 27 28 18 21 19 29 30 31 32 33 34 35 36 37 38 1.6272 1.6197 1.862 1.8864 1.3769 1.4827 1.3776 1.4761 1.264 1.3951 1.0286 1.3739 1.3577 1.3568 1.3619 1.4009 1.4046 1.4115 1.0937 1.4083 1.0941 1.4204 1.4222 1.5114 1.0944 1.0947 1.4137 1.5226 1.4183 1.0904 1.1061 1.1062 1.1001 1.0993 1.1023 1.1024 1.1038 1.1036 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 7 19 20 1 1 16 16 19 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 7 7 8 6 6 13 16 16 19 4 4 9 5 5 8 17 17 17 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 1 1 1 1 1 1 4 5 7 7 7 8 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 7 10 7 10 10 22 23 16 26 26 20 20 11 12 12 14 24 24 15 25 25 15 17 17 13 27 27 13 28 28 8 18 18 13 21 21 19 29 29 9 18 18 8 9 9 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 121.257 99.1972 108.8609 113.6888 108.5929 103.6781 116.8855 116.863 124.179 107.9488 119.7733 115.6992 115.3559 117.6718 117.8907 124.3286 117.4377 120.0616 122.4932 117.2981 120.921 121.775 119.7091 122.2849 118.0049 120.5246 119.0304 120.4445 120.6904 121.1856 118.123 116.9392 120.4533 122.5378 119.9996 120.9953 119.0051 115.6085 123.5082 120.8814 119.3828 117.1171 123.4946 119.0117 113.7509 127.2373 111.1508 111.0812 109.0418 107.4805 109.0322 109.0036 104.1016 110.4219 110.407 111.44 111.4043 109.007 110.4482 110.4436 104.2287 109.3019 111.1918 111.1542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 7 7 22 22 19 19 19 23 23 20 20 20 1 1 26 26 20 20 16 16 20 20 19 19 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 15 15 17 17 14 14 17 17 14 14 15 15 7 7 8 8 6 6 6 13 13 13 16 16 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 19 19 22 22 22 20 20 23 23 23 16 16 16 16 16 16 20 20 19 19 20 20 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 16 26 16 26 16 26 11 12 11 12 11 12 9 18 33 34 35 8 9 36 37 38 8 18 8 18 7 18 5 9 4 18 5 8 14 24 14 24 15 25 15 25 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 6 21 6 21 19 29 19 29 30 31 32 30 31 32 4 9 4 -167.1756 -18.8641 -37.0071 111.3044 80.7108 -130.9778 143.7141 -32.6586 9.8117 -166.561 -111.3956 72.2318 0.6774 -178.5016 179.3873 59.6717 -60.9468 2.2969 -177.825 57.7057 -63.3234 177.2145 -26.8369 156.1225 -171.6858 11.2736 -177.524 -0.5502 -177.7269 2.4132 -179.9575 -0.8338 178.3935 -1.7404 -176.8551 2.1777 -0.7376 178.2951 177.3477 -1.7856 1.2381 -177.8952 -0.2609 179.495 -179.2684 0.4876 -0.745 179.6397 178.3804 -1.2349 0.6975 -179.0549 -179.6984 0.5492 -0.1758 179.4511 -179.7966 -0.1698 179.7928 -0.2091 -0.5967 179.4014 175.2509 -4.2622 -1.6194 178.8675 -120.5934 119.7815 -0.3665 59.4085 -60.2166 179.6354 -178.4877 2.3701 1.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 322.23189999999977 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449550 0.000000 1.432976 2.495933 0.000000 6.399594 7.240636 6.727726 0.000000 5.102386 6.517449 4.695608 4.629490 0.000000 6.730009 7.166883 7.394516 10.414733 8.210013 0.000000 1.757765 2.448926 2.638660 4.803743 4.703001 7.554879 0.000000 2.979842 4.304136 2.985003 4.121469 2.361638 7.468809 2.342961 0.000000 5.338385 6.528756 5.346416 2.352034 2.278547 9.084030 4.198461 2.456298 0.000000 1.724828 2.590150 2.619994 6.796486 5.044995 5.036261 2.743493 3.259291 5.540724 0.000000 2.721622 3.870382 3.047410 6.821445 4.226125 4.661840 3.552015 3.058425 5.186574 1.396352 0.000000 2.696598 2.896792 3.833665 7.537561 6.266410 4.371156 3.525018 4.455041 6.556898 1.401165 2.424017 0.000000 4.514708 5.158617 5.229905 8.221103 6.132864 2.376327 5.227500 5.128626 6.875895 2.790076 2.417785 2.417508 0.000000 4.019267 4.999333 4.424590 7.562908 4.890201 3.445268 4.748265 4.146726 5.929591 2.422667 1.399673 2.801267 1.398178 0.000000 3.999870 4.284611 4.996987 8.220476 6.738362 3.040786 4.728401 5.266093 7.165417 2.423717 2.801418 1.396458 1.401092 2.431073 0.000000 2.789440 3.785057 3.241697 3.617018 3.593325 7.885162 1.389431 1.385222 2.811167 3.401359 3.719179 4.344486 5.517964 4.825076 5.325001 0.000000 6.024670 6.620770 6.706324 9.256783 7.128503 1.207358 6.672612 6.429615 7.926189 4.300162 3.806250 3.794597 1.510147 2.523835 2.510012 6.868461 0.000000 4.105075 4.893277 4.590633 2.347392 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0.85917 0.97847 0.84606 1.11109 1.28233 1.00228 0.23310 0.36374 0.33929 1.15920 0.83099 0.80640 0.84755 1.12861 1.01388 0.95976 0.42138 0.29213 0.28214 1.15963 0.83042 0.87087 0.75665 0.96434 1.03031 0.96877 0.29758 0.24682 0.06747 1.15969 0.83036 0.87991 0.75023 0.97986 1.02371 0.94358 0.30131 0.22770 -0.02623 1.17421 0.81384 0.74772 0.54437 0.88964 0.87305 0.91916 0.01098 0.16119 0.03845 1.17438 0.81383 0.75963 0.51733 0.95580 0.77833 0.87872 0.08747 0.10774 0.01387 1.17438 0.81399 0.75474 0.54796 0.89807 0.79711 0.92245 -0.05032 0.17277 0.20072 1.17437 0.81390 0.76350 0.41193 0.91488 0.80223 0.89108 -0.16678 0.13489 -0.11445 1.17434 0.81399 0.75133 0.55392 0.90275 0.81824 0.91482 0.02102 0.21275 0.22000 1.17436 0.81400 0.75300 0.55465 0.94223 0.79345 0.89198 0.19514 0.16683 0.08258 1.17444 0.81418 0.78160 0.19730 0.80521 0.85108 0.88262 0.10673 0.01168 -0.04669 1.17456 0.81380 0.79479 0.33826 0.85618 0.91805 0.72110 0.09046 0.06745 0.15587 1.17416 0.81422 0.73754 0.51114 0.87587 0.87613 0.93739 0.21119 0.10768 0.21490 1.17445 0.81412 0.78901 0.23331 0.81463 0.83914 0.87117 0.14780 0.06421 0.02801 1.17441 0.81434 0.78793 0.25095 0.83063 0.86637 0.81944 0.21843 0.24622 -0.01357 1.17417 0.81428 0.73000 0.69384 0.94976 0.87778 0.92805 0.24485 0.13826 0.21520 1.17436 0.81426 0.75590 0.67255 0.89648 0.80150 0.94090 0.16488 0.12662 0.16017 1.17435 0.81422 0.75376 0.68531 0.95961 0.80128 0.87827 0.17187 0.10345 0.16203 0.50687 0.24708 0.50664 0.20439 0.47599 0.15562 0.51679 0.23250 0.51337 0.21677 0.51111 0.23042 0.50685 0.23892 0.50456 0.24875 0.50469 0.23231 0.51564 0.25468 0.51255 0.24190 0.51303 0.24373 0.51111 0.23283 0.52141 0.25992 0.51473 0.25213 -0.1119 -4.9920 0.1274 4.9949 -151.3717 -153.1432 -130.3543 3.8078 -3.6115 -3.2855 -6.4153 -8.1868 14.6021 3.8078 -3.6115 -3.2855 129.2048 -152.1530 -23.2104 13.4549 -76.1946 72.1621 23.0397 -21.2532 -12.0000 -41.1425 -7198.1767 -3054.7153 -2073.9321 820.6123 -1238.9534 591.7032 -191.7991 -924.6365 6.2385 -1392.1444 -1556.0634 -941.5309 13.7964 -172.8573 339.3669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627224 0.000000 1.619666 2.829530 0.000000 6.491552 7.389582 6.759694 0.000000 5.261663 6.828837 4.955309 4.654223 0.000000 6.866158 7.320334 7.754071 10.828586 8.232580 0.000000 1.861962 2.661445 2.917789 4.818270 4.716590 7.474392 0.000000 3.145034 4.601380 3.288674 4.145288 2.356983 7.475914 2.360195 0.000000 5.438105 6.735707 5.456126 2.360097 2.294374 9.312919 4.175436 2.436394 0.000000 1.886409 2.861998 2.851352 7.249188 5.172778 5.018495 2.947302 3.458924 5.846170 0.000000 2.824152 4.046337 3.076668 7.678456 4.703760 4.865534 3.913376 3.592324 5.913840 1.400950 0.000000 2.830287 3.180472 4.119237 7.793593 6.147288 4.224094 3.513739 4.394502 6.617093 1.404632 2.480948 0.000000 4.663744 5.393747 5.393590 9.079173 6.273598 2.406775 5.456306 5.356420 7.430855 2.778559 2.458964 2.459792 0.000000 4.136382 5.181940 4.476011 8.606468 5.339005 3.700184 5.090668 4.619114 6.754117 2.403627 1.411520 2.845036 1.420388 0.000000 4.137257 4.543346 5.238778 8.698344 6.626786 2.815829 4.786095 5.253192 7.362528 2.402248 2.842255 1.408315 1.422202 2.458140 0.000000 2.886478 3.996390 3.415314 3.648375 3.582929 7.945847 1.395093 1.373878 2.782269 3.683437 4.277721 4.394992 5.912880 5.392509 5.476692 0.000000 6.174211 6.840926 6.865928 10.253936 7.281099 1.264046 6.901484 6.662422 8.561232 4.289247 3.858598 3.821755 1.511393 2.568094 2.515065 7.285042 0.000000 4.154749 5.013410 4.638566 2.384918 4.099446 9.079024 2.438082 2.444504 2.444685 5.048156 5.674186 5.612124 7.180911 6.734736 6.673892 1.413748 8.495536 0.000000 5.262039 6.309891 5.505817 1.376919 3.524685 9.654022 3.690779 2.768570 1.356801 5.944391 6.315358 6.579828 7.801063 7.265138 7.484311 2.396587 9.013621 1.418315 0.000000 4.486318 5.939539 4.423257 3.570571 1.377631 8.253239 3.579942 1.357675 1.361950 4.705893 4.619131 5.602263 6.251339 5.467537 6.303738 2.312698 7.413666 2.723230 2.297499 0.000000 7.071665 7.920554 7.475605 10.935893 7.430771 2.428675 7.871492 7.251845 9.028674 5.227591 4.422648 5.073347 2.614269 3.011211 3.899455 8.088711 1.522620 9.316140 9.673381 7.832005 0.000000 7.689058 8.720318 7.801945 1.482689 4.815063 11.616697 6.113918 5.006998 2.716768 8.307498 8.551624 8.906392 9.921097 9.382438 9.693615 4.833130 10.998988 3.733266 2.437352 4.078540 11.533008 0.000000 4.898385 6.519378 4.446107 5.971501 1.476147 7.380834 4.881376 2.706663 3.646029 4.504786 3.701838 5.582732 5.337649 4.224603 5.922058 4.079105 6.309139 4.976912 4.728485 2.432009 6.307213 6.262828 0.000000 2.916585 4.318608 2.572169 7.526285 4.260890 5.852456 4.053472 3.388020 5.642707 2.166532 1.093686 3.456771 3.464992 2.201625 3.935169 4.231863 4.765436 5.613575 6.150490 4.307393 5.087441 8.325555 3.151640 0.000000 2.941235 2.789711 4.454085 7.744604 6.758881 4.895043 3.369587 4.775615 6.886734 2.179310 3.462679 1.094087 3.461344 3.938580 2.191603 4.452360 4.705722 5.518711 6.631731 6.022615 6.050352 8.965738 6.369803 4.342361 0.000000 2.388593 2.551822 3.495591 4.968532 5.628176 8.109758 1.028615 3.294492 4.791989 3.682421 4.790128 4.033937 6.205244 5.957416 5.367550 2.104639 7.640563 2.650514 4.047903 4.409918 8.703191 6.372620 5.880842 4.963144 3.617747 0.000000 4.988816 6.127448 5.046898 9.144971 5.414966 4.055197 5.954718 5.144961 7.122705 3.396966 2.165476 3.939337 2.188708 1.094376 3.453645 6.098108 2.802218 7.420591 7.799875 5.805537 2.644549 9.789802 4.133231 2.530367 5.032720 6.870321 0.000000 5.015528 5.184482 6.233725 9.315383 7.527594 2.447395 5.515186 6.142049 8.132146 3.410833 3.936455 2.185917 2.165332 3.437569 1.094675 6.250222 2.673451 7.344211 8.175518 7.160747 4.188924 10.326735 6.898204 5.029593 2.551368 5.977385 4.342605 0.000000 4.527569 5.051486 5.158423 2.621740 5.188626 9.640585 2.739682 3.444150 3.421684 5.594660 6.403905 6.008642 7.822429 7.489177 7.148486 2.211299 9.152728 1.090437 2.188214 3.813181 10.083539 4.097783 6.044977 6.410911 5.718342 2.522486 8.255242 7.727006 0.000000 7.036482 8.072035 7.338549 10.336164 6.639247 3.161406 7.681334 6.751870 8.340040 5.253930 4.315908 5.282057 2.910366 2.973691 4.245689 7.709424 2.181075 8.883456 9.093798 7.169079 1.106064 10.821354 5.538657 4.852399 6.301066 8.579826 2.422998 4.670155 9.724141 0.000000 7.025504 7.858274 7.253342 11.341594 7.659748 3.156358 8.051667 7.462922 9.368436 5.263980 4.330418 5.280747 2.915033 2.986296 4.242897 8.329016 2.180266 9.628665 10.031283 8.100455 1.106151 11.965206 6.404452 4.864865 6.289460 8.885014 2.435146 4.660192 10.404677 1.783806 0.000000 8.100622 8.878660 8.559861 11.821441 8.367952 2.532853 8.852796 8.255888 9.946208 6.235566 5.502683 5.942186 3.523145 4.092251 4.664030 9.072095 2.149759 10.261314 10.593256 8.792207 1.100065 12.384068 7.285534 6.187081 6.853231 9.659669 3.735856 4.735684 11.012020 1.796406 1.796158 0.000000 8.519665 9.433078 8.685657 2.049628 5.914129 12.520005 6.867143 5.994645 3.786562 9.219795 9.547343 9.754561 10.878231 10.394076 10.572553 5.668565 11.956515 4.434334 3.300805 5.143722 12.540886 1.099271 7.359655 9.346995 9.727440 6.995603 10.838378 11.155334 4.563869 11.845159 12.997259 13.376230 0.000000 7.753544 8.881432 7.635533 2.134046 4.527635 11.932059 6.342309 5.012187 2.683752 8.436014 8.550572 9.187386 10.109512 9.426320 9.992539 5.013489 11.213983 4.064053 2.737554 3.971358 11.643037 1.102348 5.967462 8.187901 9.329815 6.671861 9.747401 10.713401 4.550178 10.895048 11.994567 12.530947 1.819187 0.000000 7.878240 8.985340 8.066598 2.133889 4.551508 11.132826 6.329576 5.015712 2.691756 8.247300 8.412328 8.775908 9.577214 9.097786 9.421191 5.022676 10.543605 4.084415 2.746289 3.983492 11.025467 1.102388 6.005901 8.254701 8.904302 6.696619 9.458573 10.013698 4.580426 10.268231 11.528178 11.819568 1.818834 1.794988 0.000000 4.328341 5.948376 3.585339 6.184707 2.129752 7.658196 4.581474 2.656999 3.977318 4.203991 3.404518 5.453311 5.434663 4.194512 5.959076 3.936878 6.547167 4.949934 4.899092 2.719085 6.595365 6.614405 1.103794 2.600581 6.213534 5.550087 4.153385 7.002846 5.964041 5.953115 6.533549 7.635421 7.690231 6.244824 6.530622 0.000000 4.590159 6.157103 4.449516 6.256625 2.129551 6.301123 4.634207 2.702432 4.023907 3.821397 2.997272 4.748492 4.321381 3.318761 4.938066 4.017455 5.259123 5.045873 4.971227 2.758519 5.338915 6.671559 1.103606 2.742568 5.596232 5.659621 3.307848 5.880614 6.075372 4.597312 5.533044 6.312476 7.753937 6.544109 6.326838 1.800449 0.000000 5.934556 7.556377 5.369423 6.697997 2.045953 7.824004 5.980484 3.777796 4.338978 5.442747 4.478764 6.496189 5.923574 4.778667 6.685134 5.145952 6.709978 5.957390 5.547679 3.297678 6.463363 6.782790 1.099553 3.888965 7.344685 6.977723 4.444590 7.641747 7.038922 5.589608 6.528384 7.378672 7.878712 6.394738 6.449685 1.817924 1.817360 0.000000 0.3518072 0.1269284 0.1095693 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12337 LenP2D= 37926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1478.54337384411 -1478.27125518439 0.272118659719 -1478.87977856692 -0.608523382533 -1479.10130858631 -0.221530019384 -1479.21237022702 -0.111061640706 -1479.22751066029 -0.015140433271 -1479.23078354084 -0.003272880556 -1479.23118901846 -0.000405477613 -1479.23126264386 -0.000073625403 -1479.23126851615 -0.000005872289 -1479.23113903640 0.000129479745 -1479.23113783225 0.000001204156 -1479.23113954459 -0.000001712344 -1479.23113962598 -0.000000081389 -1479.23113965746 -0.000000031480 -1479.23113966033 -0.000000002872 -1479.23113966055 -0.000000000216 -1479.23113966061 -0.000000000060 -1479.23113966063 -0.000000000026 -1479.23113966 19 1.475302923403e+03 -7.702572992456e+03 2.632427530845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40425420e-02 -1.96399714e+00 5.01109929e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026466354 -0.117497145 0.020295330 -0.072132286 0.104792836 0.130706091 0.128669831 0.077102528 -0.129599027 0.001287865 -0.003827808 0.011610556 0.001757095 -0.003343330 -0.006084713 -0.066777043 0.038205980 -0.015717080 0.021863512 -0.037561705 0.022883091 0.010208975 -0.009935966 -0.001830255 -0.004544036 0.007719680 0.006851431 -0.045080617 -0.029207604 -0.029531449 0.017146479 0.000216657 -0.014077249 -0.003335637 0.006834709 0.017240737 -0.010498421 -0.005389940 -0.004640651 0.005503643 -0.000734238 -0.000960429 -0.004123375 0.003722364 0.003034343 0.000872381 -0.002164846 -0.014462917 0.058048979 -0.027875444 0.016650836 -0.003670337 0.007338426 0.000393688 -0.004744634 0.009747901 -0.020094867 -0.003829589 -0.004860183 0.030767992 -0.004476751 -0.019380487 -0.003432125 0.000843858 -0.001842343 0.006700300 0.003200064 -0.005057341 -0.006323074 -0.009078319 0.003680932 0.008182532 0.001987506 0.000046872 -0.001287222 -0.005067816 0.007408011 -0.008487430 0.001195372 -0.001548156 -0.003498950 -0.001866312 0.000098485 0.000599355 -0.000406847 -0.000392325 0.005898302 0.003697413 0.000528898 0.003229289 0.004549523 0.000689002 -0.003512449 -0.002218828 0.002337034 -0.001260033 0.004106416 -0.006166460 -0.001948157 0.003777265 -0.001036102 -0.003642559 -0.000178920 -0.003809903 -0.004143022 -0.000296663 0.005113373 -0.000387392 0.002275234 -0.000009386 -0.004874336 -0.002198628 0.006057023 -0.005248486 0.130706091 0.030902926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1479.32024983125 -1479.32028588776 -0.000036056510 -1479.32028400063 0.000001887136 -1479.32028630626 -0.000002305633 -1479.32028632583 -0.000000019574 -1479.32028637080 -0.000000044968 -1479.32028637669 -0.000000005883 -1479.32028637740 -0.000000000713 -1479.32028637747 -0.000000000076 -1479.32028637742 0.000000000055 -1479.32028638 10 1.473397916845e+03 -7.568133827596e+03 2.566722574199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.327925 -18.812783 -18.810752 -18.788420 -18.782600 -18.776446 -14.061438 -14.016297 -14.011373 -10.035325 -10.018350 -10.014446 -10.014058 -9.985365 -9.956093 -9.955813 -9.955805 -9.955567 -9.954515 -9.951553 -9.947089 -9.927667 -9.918812 -7.918128 -5.937847 -5.936738 -5.935210 -1.007724 -0.999780 -0.995313 -0.971719 -0.918621 -0.902713 -0.870707 -0.830123 -0.818392 -0.750097 -0.731938 -0.724683 -0.696783 -0.671061 -0.667141 -0.649755 -0.610440 -0.595469 -0.587632 -0.572873 -0.531798 -0.524192 -0.515849 -0.489489 -0.471440 -0.467392 -0.458709 -0.447301 -0.442998 -0.439934 -0.437740 -0.431030 -0.420629 -0.419662 -0.418538 -0.412649 -0.395595 -0.391494 -0.386727 -0.384224 -0.383830 -0.373458 -0.355822 -0.344602 -0.342164 -0.336034 -0.327515 -0.308886 -0.305562 -0.290830 -0.276472 -0.274223 -0.271189 -0.266950 -0.260654 -0.256986 -0.252657 -0.240986 -0.226168 -0.224504 -0.217091 -0.129747 -0.113266 -0.080174 -0.067837 -0.057183 -0.055784 -0.021532 -0.014230 -0.001391 0.031120 0.039184 0.053610 0.066805 0.071340 0.073962 0.077126 0.093460 0.096988 0.113492 0.117510 0.118867 0.126002 0.129095 0.144796 0.153421 0.154869 0.158800 0.162839 0.165412 0.172988 0.178259 0.182980 0.190059 0.199930 0.201584 0.209840 0.211215 0.220556 0.226181 0.233182 0.239377 0.243165 0.245177 0.253450 0.259906 0.267503 0.272077 0.278640 0.286488 0.290383 0.296717 0.304649 0.305656 0.316129 0.322275 0.324737 0.331853 0.335995 0.339567 0.344447 0.346461 0.354417 0.363605 0.366307 0.373227 0.380354 0.387656 0.395631 0.398645 0.406267 0.412182 0.414681 0.423804 0.439000 0.441121 0.459276 0.464066 0.475127 0.478757 0.490842 0.495494 0.502957 0.533562 0.539332 0.553109 0.562501 0.572070 0.579211 0.587113 0.593675 0.597317 0.610996 0.628178 0.639033 0.657398 0.669512 0.682967 0.698795 0.711502 0.718393 0.735298 0.737620 0.742285 0.752297 0.760520 0.763100 0.784609 0.798826 0.806429 0.815114 0.833288 0.838194 0.850745 0.858207 0.860162 0.864219 0.881705 0.890676 0.898517 0.918134 0.927816 0.966196 0.977413 0.989707 0.999398 1.022150 1.031427 1.037746 1.042788 1.055767 1.057887 1.071219 1.084842 1.091258 1.103260 1.111763 1.150439 1.174548 1.190723 1.209541 1.250095 1.298618 1.320829 1.347220 1.364686 1.416660 1.431293 1.450715 1.481393 1.559101 1.637780 1.736042 1.754969 5.050029 5.070560 5.122436 7.379685 22.252476 22.297490 22.424822 22.460398 22.490692 22.510096 22.515648 22.539315 22.544619 22.591874 22.625774 22.677959 22.694323 22.745243 31.461991 31.520887 31.547857 41.420506 41.428107 41.515812 41.518416 41.532649 191.621429 121.098393 29.116129 29.115914 29.118164 29.118790 29.117094 22.045050 22.044945 22.044672 15.957610 15.956941 15.956815 15.957358 15.953121 15.953682 15.953795 15.954396 15.958091 15.954251 15.958372 15.954272 15.953386 15.954524 18.408564 17.471232 17.476424 17.477786 2.381064 2.560554 2.539713 2.624799 2.032406 2.840204 2.096641 1.559459 2.186703 1.813656 1.808456 1.630893 1.687225 1.944743 1.722890 1.960880 1.726026 1.585028 1.769116 1.930683 1.260336 1.748380 1.686710 1.819353 1.952519 1.738571 1.548379 1.587609 1.747546 1.296061 1.312273 1.573166 1.223057 1.062239 1.240979 2.468901 1.383378 1.313337 1.381904 1.386639 1.907761 1.042589 1.487435 1.428355 1.538070 1.569030 1.434528 2.163622 2.240447 1.982896 1.434368 1.991019 1.768831 1.728298 2.245347 2.314359 2.162748 1.991313 1.946273 2.352201 1.807221 1.897335 3.138086 1.432194 2.582789 2.092629 1.936169 2.356984 2.787833 2.870068 1.848836 2.052984 1.458929 1.413544 1.940947 2.099130 1.205786 1.193342 1.313569 1.296076 1.296753 1.359542 1.258188 1.504671 1.617384 1.146212 2.230713 1.667976 1.462792 1.794088 1.057621 1.520350 1.493743 1.417480 1.526518 1.603207 1.830184 1.389033 1.559045 1.238535 1.313044 1.397117 1.679817 1.677666 1.379142 1.451963 1.548658 1.836732 1.820831 1.706942 2.042911 1.592716 1.790172 1.837900 1.799375 1.696948 1.745775 1.889258 1.650769 1.760027 1.613551 1.700524 1.810163 1.832575 1.960630 2.037590 2.100462 1.748058 2.331452 2.144999 2.794466 1.783836 1.871666 2.376949 2.038462 2.265662 2.284986 2.110258 1.913955 2.106399 2.399147 2.260283 2.129719 2.635929 2.219602 3.475666 2.832018 2.962100 2.382300 2.716388 2.773508 2.324155 2.337240 2.401696 2.241611 2.250809 2.265140 2.282677 2.174822 2.497666 2.403176 2.600351 2.545237 2.624289 2.614201 2.469122 2.540126 2.613266 2.732933 2.550895 2.613306 2.603853 2.646529 2.652359 2.921011 2.830638 2.849153 2.941516 2.821640 2.818044 2.766866 2.889956 2.942562 2.924458 2.925497 2.757907 3.090709 3.033081 2.543862 2.731892 2.558701 2.837511 2.842432 2.794418 2.680779 2.777480 2.649871 2.969093 2.775930 2.703737 2.733388 2.851557 3.650106 2.788559 3.152092 3.350937 4.016158 3.851934 3.565401 4.238383 4.563767 5.095184 5.332537 5.389146 13.864975 13.817953 13.877339 29.751413 57.409477 57.403181 57.400619 57.412528 57.399112 57.391363 57.391449 57.407895 57.407456 57.393817 57.384835 57.391316 57.398477 57.384142 80.070894 80.073049 80.070703 105.854668 105.853267 105.844949 105.844181 105.842439 495.420616 1.473397916845D+03 PT11536.300S 2018-04-17T18:03:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.170299 -0.575281 -0.485348 -0.243335 -0.199685 -0.148013 -0.742048 -0.192863 -0.070120 -0.172607 -0.087105 -0.231854 0.374454 -0.383153 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22734 0.97822 1.00456 1.14650 0.58932 1.79755 1.79589 1.79657 0.20896 0.20960 0.20830 0.70763 0.68141 0.70370 0.44983 0.45812 0.32412 1.13287 0.85888 0.98077 1.01499 1.17424 1.09037 0.99571 0.47468 0.41857 0.38632 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.971304 -0.527390 -0.491655 -0.254145 -0.211223 -0.210212 -0.648345 -0.129445 -0.045943 0.000457 -0.244734 -0.245514 0.316060 -0.340393 -0.333061 0.373139 0.136096 -0.450945 0.221423 -0.000778 -0.785839 -0.507789 -0.507177 0.290328 0.286058 0.349515 0.256798 0.292109 0.258791 0.240476 0.242868 0.267941 0.231609 0.245262 0.244256 0.240362 0.237846 0.231887 0.00000 3.31710765e-02 -1.05672009e+00 -7.88592356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0843 -2.6859 -2.0044 3.3524 -151.9739 -158.2029 -120.5185 -8.4596 13.7529 -5.6845 -8.4088 -14.6378 23.0466 -8.4596 13.7529 -5.6845 166.7633 -92.0634 -91.2979 23.2041 -14.2973 0.4402 -36.6185 -7.5021 -19.7949 -16.1441 -8360.7900 -2764.7555 -2437.2779 453.6085 -1114.3646 761.2466 -198.6692 -1138.1096 26.8931 -1566.3103 -1518.6802 -921.4880 -129.3009 -279.8658 333.6531 0 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0.000007479 -0.000005513 -0.000005293 0.000004597 -0.000001851 -0.000000385 0.000003982 -0.000000392 0.000006974 -0.000033053 0.000008281 -0.000005126 -0.000004015 0.000001896 0.000001495 0.000001014 0.000001366 0.000005500 0.000003349 -0.000001597 0.000004062 -0.000006298 0.000002638 -0.000002949 -0.000009170 -0.000007947 -0.000002063 0.000002827 -0.000000825 0.000001039 -0.000000467 -0.000001983 0.000001896 0.000001498 -0.000000544 0.000000141 0.000000310 0.000000416 -0.000002405 -0.000001551 0.000000980 -0.000002253 -0.000002594 0.000000452 0.000000549 -0.000000146 0.000001086 322.23189999999977 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000296290 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H15N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23189999999977 0 1 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1569.inp" -scrdir="/scratch/" chk=000296290-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 000296290 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000047 0.089412 0.028091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2048.6930929685 268 624 268 88 88 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627224 0.000000 1.619666 2.829530 0.000000 6.491551 7.389582 6.759694 0.000000 5.261663 6.828836 4.955309 4.654222 0.000000 6.866159 7.320333 7.754071 10.828586 8.232580 0.000000 1.861962 2.661445 2.917789 4.818270 4.716589 7.474393 0.000000 3.145034 4.601380 3.288674 4.145288 2.356983 7.475914 2.360195 0.000000 5.438104 6.735706 5.456125 2.360097 2.294373 9.312919 4.175435 2.436393 0.000000 1.886409 2.861997 2.851352 7.249188 5.172778 5.018495 2.947302 3.458925 5.846170 0.000000 2.824152 4.046336 3.076668 7.678455 4.703760 4.865534 3.913376 3.592324 5.913840 1.400950 0.000000 2.830288 3.180472 4.119238 7.793593 6.147288 4.224094 3.513739 4.394502 6.617093 1.404631 2.480948 0.000000 4.663745 5.393747 5.393590 9.079172 6.273597 2.406776 5.456306 5.356419 7.430854 2.778559 2.458965 2.459791 0.000000 4.136382 5.181940 4.476011 8.606468 5.339005 3.700185 5.090668 4.619114 6.754116 2.403627 1.411520 2.845036 1.420388 0.000000 4.137258 4.543346 5.238779 8.698344 6.626786 2.815829 4.786095 5.253192 7.362527 2.402248 2.842255 1.408315 1.422202 2.458140 0.000000 2.886478 3.996391 3.415315 3.648374 3.582928 7.945847 1.395093 1.373878 2.782268 3.683438 4.277721 4.394992 5.912879 5.392509 5.476692 0.000000 6.174211 6.840925 6.865927 10.253935 7.281099 1.264047 6.901484 6.662421 8.561231 4.289247 3.858598 3.821754 1.511393 2.568094 2.515065 7.285042 0.000000 4.154748 5.013409 4.638565 2.384918 4.099445 9.079025 2.438081 2.444503 2.444685 5.048156 5.674185 5.612124 7.180911 6.734736 6.673892 1.413748 8.495535 0.000000 5.262038 6.309891 5.505817 1.376919 3.524685 9.654023 3.690779 2.768570 1.356801 5.944392 6.315358 6.579828 7.801063 7.265138 7.484311 2.396586 9.013621 1.418315 0.000000 4.486319 5.939539 4.423257 3.570570 1.377631 8.253240 3.579942 1.357676 1.361949 4.705894 4.619132 5.602264 6.251339 5.467537 6.303739 2.312697 7.413666 2.723230 2.297499 0.000000 7.071666 7.920553 7.475605 10.935892 7.430771 2.428675 7.871492 7.251845 9.028673 5.227591 4.422648 5.073346 2.614269 3.011211 3.899454 8.088711 1.522619 9.316140 9.673381 7.832005 0.000000 7.689058 8.720318 7.801945 1.482689 4.815063 11.616697 6.113918 5.006998 2.716769 8.307499 8.551624 8.906392 9.921097 9.382438 9.693615 4.833130 10.998988 3.733267 2.437352 4.078540 11.533008 0.000000 4.898385 6.519377 4.446107 5.971501 1.476147 7.380835 4.881376 2.706663 3.646029 4.504786 3.701838 5.582732 5.337649 4.224603 5.922058 4.079105 6.309139 4.976911 4.728486 2.432009 6.307213 6.262828 0.000000 2.916585 4.318607 2.572169 7.526284 4.260889 5.852457 4.053472 3.388019 5.642705 2.166532 1.093685 3.456771 3.464992 2.201625 3.935169 4.231863 4.765435 5.613574 6.150489 4.307393 5.087442 8.325555 3.151639 0.000000 2.941236 2.789710 4.454085 7.744604 6.758881 4.895043 3.369588 4.775616 6.886734 2.179310 3.462679 1.094088 3.461345 3.938581 2.191604 4.452361 4.705722 5.518711 6.631731 6.022616 6.050353 8.965738 6.369803 4.342362 0.000000 2.388593 2.551821 3.495591 4.968532 5.628176 8.109759 1.028615 3.294492 4.791989 3.682421 4.790127 4.033937 6.205243 5.957416 5.367550 2.104639 7.640562 2.650514 4.047903 4.409918 8.703191 6.372620 5.880842 4.963144 3.617747 0.000000 4.988816 6.127447 5.046898 9.144971 5.414967 4.055197 5.954718 5.144961 7.122705 3.396966 2.165476 3.939337 2.188708 1.094376 3.453645 6.098108 2.802217 7.420591 7.799875 5.805538 2.644549 9.789802 4.133232 2.530367 5.032720 6.870320 0.000000 5.015529 5.184482 6.233725 9.315383 7.527594 2.447395 5.515187 6.142049 8.132146 3.410833 3.936455 2.185917 2.165331 3.437569 1.094675 6.250223 2.673451 7.344211 8.175518 7.160748 4.188923 10.326736 6.898204 5.029593 2.551369 5.977386 4.342605 0.000000 4.527569 5.051486 5.158423 2.621740 5.188625 9.640585 2.739681 3.444150 3.421684 5.594660 6.403904 6.008641 7.822428 7.489177 7.148486 2.211298 9.152727 1.090437 2.188213 3.813180 10.083538 4.097783 6.044976 6.410910 5.718342 2.522486 8.255241 7.727006 0.000000 7.036482 8.072035 7.338549 10.336163 6.639247 3.161406 7.681334 6.751870 8.340039 5.253930 4.315908 5.282056 2.910365 2.973691 4.245688 7.709424 2.181074 8.883456 9.093798 7.169079 1.106064 10.821354 5.538657 4.852399 6.301066 8.579825 2.422998 4.670155 9.724140 0.000000 7.025504 7.858273 7.253341 11.341593 7.659748 3.156358 8.051666 7.462922 9.368436 5.263980 4.330418 5.280747 2.915033 2.986295 4.242896 8.329015 2.180265 9.628665 10.031283 8.100455 1.106152 11.965206 6.404452 4.864865 6.289461 8.885013 2.435146 4.660192 10.404676 1.783806 0.000000 8.100623 8.878660 8.559861 11.821441 8.367952 2.532854 8.852796 8.255888 9.946207 6.235567 5.502684 5.942185 3.523145 4.092252 4.664030 9.072095 2.149759 10.261314 10.593256 8.792207 1.100065 12.384068 7.285534 6.187082 6.853232 9.659669 3.735857 4.735683 11.012020 1.796406 1.796158 0.000000 8.519664 9.433077 8.685657 2.049628 5.914128 12.520005 6.867142 5.994644 3.786562 9.219795 9.547343 9.754561 10.878230 10.394075 10.572553 5.668564 11.956514 4.434333 3.300805 5.143721 12.540885 1.099270 7.359655 9.346994 9.727440 6.995603 10.838378 11.155334 4.563868 11.845159 12.997258 13.376230 0.000000 7.753544 8.881432 7.635533 2.134046 4.527635 11.932059 6.342308 5.012187 2.683752 8.436014 8.550572 9.187386 10.109511 9.426320 9.992539 5.013488 11.213983 4.064053 2.737554 3.971358 11.643036 1.102348 5.967462 8.187900 9.329815 6.671861 9.747401 10.713401 4.550177 10.895047 11.994567 12.530946 1.819186 0.000000 7.878240 8.985340 8.066598 2.133889 4.551507 11.132826 6.329576 5.015712 2.691757 8.247300 8.412328 8.775908 9.577214 9.097785 9.421191 5.022676 10.543605 4.084415 2.746289 3.983491 11.025467 1.102389 6.005900 8.254700 8.904303 6.696619 9.458574 10.013698 4.580426 10.268230 11.528178 11.819568 1.818834 1.794988 0.000000 4.328341 5.948376 3.585340 6.184707 2.129752 7.658196 4.581474 2.656999 3.977318 4.203992 3.404518 5.453311 5.434662 4.194512 5.959076 3.936878 6.547166 4.949934 4.899093 2.719086 6.595364 6.614406 1.103794 2.600580 6.213535 5.550087 4.153385 7.002846 5.964041 5.953115 6.533548 7.635421 7.690230 6.244824 6.530622 0.000000 4.590158 6.157102 4.449515 6.256624 2.129551 6.301124 4.634207 2.702431 4.023906 3.821397 2.997271 4.748492 4.321381 3.318760 4.938066 4.017455 5.259123 5.045872 4.971226 2.758519 5.338915 6.671559 1.103606 2.742567 5.596232 5.659620 3.307849 5.880614 6.075371 4.597312 5.533044 6.312476 7.753936 6.544108 6.326838 1.800449 0.000000 5.934556 7.556376 5.369423 6.697996 2.045953 7.824005 5.980484 3.777796 4.338978 5.442748 4.478764 6.496189 5.923574 4.778667 6.685134 5.145952 6.709977 5.957389 5.547679 3.297678 6.463363 6.782790 1.099553 3.888965 7.344686 6.977723 4.444591 7.641748 7.038922 5.589608 6.528384 7.378672 7.878712 6.394738 6.449685 1.817924 1.817360 0.000000 C14H15N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:21,22,23,14,15,11,12,18,17,13,10,16,19,20,8,9,7,6,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:38SO1O1OOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s10;s10;;s11s13;s12s13;s7s8;s6s13;s16;s4s9s18;s5s8s9;s17;s4;s5;s11;s12;s7;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3518073 0.1269284 0.1095693 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= 14878 NPrTT= 75993 LenC2= 12337 LenP2D= 37926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1478.57621026474 -1478.66457345638 -0.088363191642 -1476.78910073233 1.875472724052 -1478.79152025253 -2.002419520201 -1478.85326723914 -0.061746986608 -1479.22768419165 -0.374416952509 -1479.29616766932 -0.068483477671 -1479.31083887397 -0.014671204652 -1479.31839831625 -0.007559442284 -1479.32005964717 -0.001661330920 -1479.32025413401 -0.000194486834 -1479.32030982301 -0.000055689007 -1479.32032372044 -0.000013897423 -1479.32023219002 0.000091530412 -1479.32022710533 0.000005084696 -1479.32023387081 -0.000006765480 -1479.32023369100 0.000000179806 -1479.32023401732 -0.000000326318 -1479.32023409449 -0.000000077167 -1479.32023410178 -0.000000007290 -1479.32023410215 -0.000000000371 -1479.32023410228 -0.000000000133 -1479.32023410238 -0.000000000097 -1479.32023410 23 1.473398250544e+03 -7.568134342844e+03 2.566722765229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418985. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.70D+02 9.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.23D+02 2.65D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.05D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.39D-04 2.43D-03. 94 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.51D-07 3.24D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.53D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.45D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.991 -11.001 215.788 5.899 -21.479 175.288 477.430 -12.260 443.962 -5.376 -81.038 421.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3739.200S 2018-04-17T18:19:04.000+02:00 -88.32791 -18.81278 -18.81075 -18.78842 -18.78260 -18.77645 -14.06142 -14.01630 -14.01137 -10.03533 -10.01835 -10.01445 -10.01406 -9.98536 -9.95610 -9.95581 -9.95580 -9.95556 -9.95452 -9.95155 -9.94709 -9.92766 -9.91882 -7.91812 -5.93784 -5.93673 -5.93520 -1.00772 -0.99978 -0.99531 -0.97172 -0.91862 -0.90271 -0.87071 -0.83012 -0.81839 -0.75010 -0.73194 -0.72469 -0.69679 -0.67106 -0.66714 -0.64975 -0.61044 -0.59547 -0.58763 -0.57287 -0.53179 -0.52419 -0.51585 -0.48949 -0.47144 -0.46739 -0.45871 -0.44730 -0.44300 -0.43993 -0.43774 -0.43103 -0.42063 -0.41966 -0.41854 -0.41265 -0.39559 -0.39149 -0.38673 -0.38422 -0.38383 -0.37346 -0.35582 -0.34460 -0.34216 -0.33604 -0.32752 -0.30888 -0.30556 -0.29083 -0.27647 -0.27422 -0.27119 -0.26695 -0.26066 -0.25698 -0.25266 -0.24099 -0.22617 -0.22450 -0.21709 -0.12975 -0.11326 -0.08017 -0.06783 -0.05718 -0.05579 -0.02153 -0.01422 -0.00137 0.03113 0.03918 0.05362 0.06680 0.07134 0.07397 0.07713 0.09347 0.09699 0.11349 0.11752 0.11887 0.12599 0.12910 0.14481 0.15342 0.15486 0.15880 0.16285 0.16542 0.17297 0.17828 0.18298 0.19007 0.19994 0.20159 0.20984 0.21124 0.22055 0.22617 0.23319 0.23940 0.24319 0.24519 0.25349 0.25993 0.26750 0.27208 0.27866 0.28650 0.29039 0.29674 0.30466 0.30565 0.31613 0.32227 0.32471 0.33184 0.33598 0.33955 0.34443 0.34646 0.35443 0.36360 0.36632 0.37323 0.38036 0.38765 0.39562 0.39866 0.40627 0.41216 0.41469 0.42380 0.43899 0.44113 0.45930 0.46408 0.47514 0.47875 0.49085 0.49547 0.50298 0.53356 0.53932 0.55310 0.56250 0.57207 0.57920 0.58714 0.59367 0.59733 0.61100 0.62820 0.63905 0.65739 0.66954 0.68299 0.69879 0.71150 0.71840 0.73529 0.73762 0.74231 0.75230 0.76053 0.76310 0.78463 0.79880 0.80645 0.81513 0.83329 0.83816 0.85074 0.85821 0.86017 0.86423 0.88171 0.89068 0.89854 0.91814 0.92782 0.96619 0.97743 0.98976 0.99935 1.02212 1.03143 1.03774 1.04278 1.05577 1.05789 1.07126 1.08484 1.09126 1.10327 1.11177 1.15044 1.17454 1.19075 1.20954 1.25009 1.29860 1.32084 1.34722 1.36468 1.41668 1.43130 1.45071 1.48136 1.55912 1.63778 1.73605 1.75496 5.05003 5.07057 5.12248 7.37972 22.25248 22.29749 22.42482 22.46040 22.49069 22.51010 22.51565 22.53932 22.54462 22.59187 22.62578 22.67796 22.69432 22.74525 31.46200 31.52089 31.54786 41.42051 41.42811 41.51581 41.51842 41.53265 191.62144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.971613 -0.527443 -0.491749 -0.254099 -0.211220 -0.210221 -0.648417 -0.129540 -0.045883 0.000425 -0.244693 -0.245621 0.316208 -0.340433 -0.333158 0.373240 0.136096 -0.450894 0.221380 -0.000800 -0.785882 -0.507797 -0.507212 0.290301 0.286061 0.349498 0.256819 0.292143 0.258737 0.240490 0.242870 0.267944 0.231612 0.245258 0.244260 0.240363 0.237850 0.231893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O N N N C C C C C C C C C C C C C C 0.971613 -0.527443 -0.491749 -0.254099 -0.211220 -0.210221 -0.298920 -0.129540 -0.045883 0.000425 0.045608 0.040441 0.316208 -0.083614 -0.041015 0.373240 0.136096 -0.192157 0.221380 -0.000800 -0.034579 0.213334 0.202894 0.00000 -2.08967734e-02 -1.31864131e+00 2.12701770e-02 2.97991399e+02 -1.10013414e+01 2.15788225e+02 5.89869052e+00 -2.14785124e+01 1.75287851e+02 -7.9475 -6.7524 -2.8597 -0.0014 -0.0008 -0.0007 11.2600 17.2164 29.9620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0583 17.1314 29.9115 58.1251 61.5374 76.9626 94.5401 107.9681 114.4365 121.7436 140.4665 155.3229 169.7069 182.9890 188.1442 194.6983 204.6646 211.8066 222.1451 239.8759 247.1719 265.4224 278.8315 345.6095 363.9704 377.5505 405.0041 428.3632 442.7994 455.4704 485.7151 488.8759 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