Gaussian 09 GINC-KIMIK2069 CBGUSER 000292390 EM64L-G09RevD.01 10-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 372.26409999999976 0 1 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17831.inp" -scrdir="/scratch/" chk=000292390.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292390 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 26 26 5 7 8 19 13 14 16 37 25 38 39 27 10 11 12 13 17 14 18 15 16 20 21 19 28 22 23 29 26 30 24 25 31 27 32 24 33 25 35 34 27 36 1.6859 1.4373 1.4402 1.7106 1.3763 1.4033 1.3557 1.0013 1.3605 0.9949 0.9674 1.2132 1.4497 1.3673 1.4754 1.4175 1.4167 1.4634 1.4661 1.4015 1.4158 1.3992 1.3464 1.3965 1.0999 1.4113 1.3831 1.0942 1.3418 1.0933 1.408 1.397 1.0903 1.4756 1.0892 1.3858 1.0912 1.4179 1.0867 1.0993 1.4939 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 5 5 5 7 7 8 13 16 25 1 10 10 11 9 9 13 9 9 14 9 9 15 2 2 10 2 2 11 12 12 19 3 3 12 10 10 23 11 11 26 1 1 15 13 13 25 14 14 27 16 16 24 17 17 25 19 19 22 4 4 20 18 18 27 6 6 21 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 19 8 19 19 14 37 38 39 11 12 12 13 17 17 14 18 18 15 16 16 10 20 20 11 21 21 19 28 28 12 22 22 23 29 29 26 30 30 15 24 24 25 31 31 27 32 32 24 33 33 25 35 35 22 34 34 20 23 23 27 36 36 21 26 26 106.0213 104.6296 100.093 120.8279 110.9365 111.7904 118.9158 113.511 112.7444 116.7784 119.1981 118.9254 121.8697 118.6307 124.0745 117.2941 120.7021 124.6595 114.6207 120.2401 121.768 117.9918 122.7429 114.0861 123.1687 119.7852 115.0598 125.1537 120.6737 119.0587 120.2666 123.7291 114.6012 121.6687 121.326 119.1052 119.5687 122.0408 116.6037 121.3508 119.9697 119.5992 120.4311 116.9536 121.4769 121.5692 119.9703 123.2076 116.821 118.9122 119.1466 121.9404 119.0618 120.6125 120.3249 120.3157 119.8173 119.8661 115.5975 122.2115 122.1903 122.7293 122.6707 114.5984 122.8993 121.7174 115.3833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 8 19 5 5 7 7 8 8 14 14 13 13 37 37 38 38 11 11 12 12 10 10 12 12 10 10 11 11 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 2 2 10 10 2 2 11 11 12 12 28 28 3 3 12 12 10 10 29 29 11 11 30 30 1 1 15 15 13 13 31 31 14 14 32 32 16 16 33 33 17 17 35 35 18 18 36 36 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 5 5 5 19 19 19 19 19 19 13 13 14 14 16 16 25 25 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 24 24 24 24 25 25 25 25 27 27 27 27 39 39 39 15 24 15 24 15 24 10 20 11 21 12 22 20 23 13 17 13 17 14 18 14 18 15 16 15 16 2 20 2 20 23 29 23 29 2 21 2 21 26 30 26 30 19 28 19 28 3 22 3 22 25 31 25 31 27 32 27 32 1 24 1 24 24 33 24 33 25 35 25 35 27 36 27 36 22 34 22 34 4 23 4 23 6 26 6 26 19 34 19 34 4 20 4 20 6 21 6 21 82.2415 -46.5133 -162.3715 -82.2781 97.7585 29.3297 -150.6336 167.391 -12.5723 -0.407 -179.8638 -0.9803 178.6206 3.0202 -177.3395 -179.3641 0.9258 -1.2919 178.9932 179.6361 -0.0788 -0.0478 178.3367 178.9958 -2.6197 -70.1333 109.9907 110.8205 -69.0554 1.5621 -179.0303 -178.7036 0.7039 179.0765 -1.0378 -0.6419 179.2438 1.2139 -178.3439 -177.3245 3.1178 178.6965 -2.0853 -2.8314 176.3868 179.3183 -0.3161 -0.8012 179.5645 0.4579 -179.1578 -179.4207 0.9636 179.3014 -0.8781 -0.1527 179.6677 179.6757 0.0697 -0.7479 179.646 -179.5248 0.4382 0.1051 -179.9318 179.6074 -0.0732 -0.7441 179.5753 0.0506 -179.6501 -179.8346 0.4647 0.316 179.8418 -178.8655 0.6603 179.7611 0.1068 -0.2021 -179.8564 179.8039 -0.4859 -0.0164 179.6939 178.1983 -1.8938 -2.1711 177.7368 0.3483 -179.9976 -179.9805 -0.3264 -179.7668 0.5421 -0.0651 -179.7563 -177.9624 2.1285 2.4766 -177.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 18145 NPrTT= 94130 LenC2= 15035 LenP2D= 47098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.59D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00285 0.01085 0.01318 0.01484 0.01678 0.01705 0.01748 0.01783 0.01840 0.01867 0.01906 0.01917 0.01942 0.01983 0.01992 0.02013 0.02048 0.02049 0.02069 0.02091 0.02100 0.02109 0.02115 0.02125 0.02157 0.02170 0.02211 0.02215 0.02259 0.02291 0.02394 0.03276 0.04279 0.10843 0.12244 0.14135 0.15673 0.15793 0.15945 0.15996 0.16000 0.16000 0.16005 0.16025 0.16041 0.16059 0.16154 0.16664 0.18156 0.19605 0.22288 0.22428 0.22548 0.22692 0.23477 0.23540 0.24361 0.24581 0.24737 0.24914 0.24967 0.24994 0.25000 0.25002 0.25054 0.25820 0.26615 0.27484 0.28260 0.30027 0.32668 0.33713 0.33776 0.34186 0.34391 0.34527 0.34658 0.34692 0.34830 0.34930 0.35127 0.35234 0.35272 0.37045 0.39275 0.39509 0.41218 0.41588 0.42071 0.42504 0.43746 0.44443 0.44493 0.45587 0.45801 0.46390 0.47422 0.47860 0.48264 0.48916 0.50582 0.52152 0.52857 0.53244 0.53775 0.56632 0.57548 0.64404 0.94853 0.99832 RFO step: Lambda=-9.88745158D-08. 1 2 3 0.00140229 0.00000226 0.00000000 0.00000146 0.00000001 0.00000001 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 R40 R41 R42 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 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.50896 3.06002 3.05734 3.51572 2.63959 2.67473 2.62697 1.87707 2.63285 1.87038 1.89293 2.42406 2.75194 2.65926 2.82686 2.71121 2.69732 2.76712 2.75448 2.67493 2.70527 2.64894 2.59871 2.64689 2.06897 2.67859 2.64596 2.06597 2.59896 2.06952 2.65892 2.66433 2.06318 2.77164 2.06584 2.65403 2.06543 2.69229 2.07172 2.06746 2.80370 2.06996 1.89505 1.89697 1.67747 2.10602 1.91845 1.92091 2.10152 1.94874 1.95035 1.88025 2.08373 2.08638 2.11307 2.07674 2.16798 2.03836 2.10035 2.15846 2.02413 2.10811 2.11317 2.06156 2.11958 2.02227 2.14128 2.08404 2.04433 2.15480 2.07677 2.10455 2.10186 2.14303 2.02153 2.11834 2.12245 2.08059 2.08014 2.12211 2.06389 2.09683 2.05708 2.06663 2.15932 2.06953 2.10627 2.10738 2.10517 2.10922 2.06876 2.09735 2.06649 2.11934 2.08663 2.09528 2.10127 2.05292 2.10843 2.12170 2.03310 2.14220 2.10787 2.13311 2.12028 2.02976 2.13951 2.11763 2.02597 1.16041 -1.16049 3.13996 -1.55765 1.60252 0.40253 -2.72049 2.76261 -0.36041 -0.01549 3.13758 -0.00756 3.13976 0.09573 -3.07088 -3.13208 0.01627 0.00031 3.12587 3.13961 -0.01802 -0.02296 3.09417 3.12095 -0.04510 -1.10861 2.00450 2.03066 -1.13942 0.01933 -3.13453 -3.10741 0.02192 3.13693 -0.00910 -0.02038 3.11678 0.02701 -3.12070 -3.09194 0.04354 3.12740 -0.04262 -0.03768 3.07550 3.11213 -0.02893 -0.00180 3.14032 0.01285 -3.10236 3.12670 0.01148 3.12292 -0.01667 -0.00704 3.13655 3.12318 -0.00903 -0.01243 3.13855 -3.12467 -0.00272 0.01640 3.13835 -3.13380 0.01251 -0.01684 3.12947 0.00445 -3.13711 -3.13271 0.00891 0.00208 3.13345 -3.11057 0.02080 3.11952 -0.00433 -0.00233 -3.12618 3.13808 -0.01013 -0.00552 3.12946 3.13038 -0.02428 -0.02038 3.10814 0.01191 3.13562 -3.13454 -0.01084 -3.13716 0.01147 0.00440 -3.13015 -3.12482 0.02966 0.02650 -3.10220 0.00008 -0.00002 0.00002 -0.00015 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 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 0.00000 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 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0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00006 0.00001 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00055 -0.00051 -0.00049 0.00059 0.00059 0.00048 0.00048 0.00050 0.00050 0.00004 -0.00002 0.00002 -0.00006 0.00008 -0.00008 0.00004 -0.00004 0.00008 0.00020 -0.00002 0.00010 -0.00002 0.00006 0.00007 0.00016 0.00036 0.00026 0.00026 0.00016 -0.00009 -0.00002 -0.00019 -0.00013 -0.00005 0.00004 0.00006 0.00015 -0.00003 0.00006 -0.00010 -0.00002 -0.00006 0.00011 0.00001 0.00019 -0.00009 -0.00008 0.00000 0.00002 -0.00001 0.00016 -0.00010 0.00006 0.00014 0.00009 0.00008 0.00002 0.00006 0.00004 -0.00003 -0.00004 -0.00011 -0.00011 -0.00013 -0.00013 0.00012 0.00016 -0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00006 0.00003 0.00012 -0.00015 -0.00006 0.00015 -0.00004 0.00014 -0.00004 -0.00004 0.00003 0.00001 0.00009 -0.00001 0.00007 0.00000 0.00008 -0.00007 0.00012 -0.00011 0.00008 -0.00001 -0.00009 0.00000 -0.00008 0.00001 -0.00007 -0.00008 -0.00015 0.00038 0.00004 0.00007 -0.00092 0.00001 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00009 -0.00009 -0.00007 0.00006 0.00004 0.00005 0.00000 -0.00005 -0.00005 -0.00014 0.00006 -0.00005 -0.00001 0.00011 0.00001 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00010 -0.00003 0.00002 0.00003 0.00002 -0.00009 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00035 0.00030 0.00012 -0.00014 0.00029 -0.00017 -0.00007 0.00000 -0.00011 -0.00009 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00007 0.00004 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00017 -0.00015 -0.00002 0.00003 0.00007 -0.00010 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00004 0.00024 0.00007 -0.00031 0.00002 -0.00005 0.00003 0.00005 -0.00010 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00018 -0.00022 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00006 -0.00007 -0.00259 -0.00237 -0.00232 0.00321 0.00316 0.00296 0.00291 0.00287 0.00282 0.00007 0.00006 -0.00002 -0.00012 0.00028 0.00015 0.00000 -0.00004 0.00000 -0.00002 0.00017 0.00016 0.00005 0.00011 -0.00013 -0.00007 -0.00008 -0.00015 0.00009 0.00003 -0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00006 -0.00001 0.00005 -0.00004 0.00006 -0.00009 0.00001 -0.00004 0.00001 0.00002 0.00007 -0.00023 -0.00012 -0.00016 -0.00005 0.00011 0.00024 0.00005 0.00018 0.00004 0.00003 0.00003 0.00002 0.00007 0.00003 -0.00003 -0.00006 -0.00004 0.00002 -0.00016 -0.00009 0.00007 0.00007 -0.00005 -0.00005 0.00005 0.00002 -0.00001 -0.00004 -0.00002 0.00005 -0.00007 0.00000 0.00018 -0.00006 0.00011 -0.00013 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00008 0.00006 -0.00009 0.00014 -0.00009 0.00015 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00007 3.50933 3.06006 3.05741 3.51479 2.63960 2.67475 2.62695 1.87710 2.63288 1.87038 1.89302 2.42397 2.75188 2.65932 2.82690 2.71126 2.69731 2.76708 2.75443 2.67479 2.70533 2.64889 2.59870 2.64699 2.06898 2.67854 2.64595 2.06597 2.59901 2.06951 2.65902 2.66431 2.06320 2.77167 2.06586 2.65394 2.06544 2.69229 2.07172 2.06749 2.80374 2.06997 1.89471 1.89727 1.67758 2.10587 1.91874 1.92075 2.10145 1.94874 1.95023 1.88016 2.08371 2.08638 2.11309 2.07673 2.16799 2.03836 2.10037 2.15842 2.02415 2.10815 2.11310 2.06159 2.11963 2.02223 2.14127 2.08407 2.04431 2.15478 2.07694 2.10441 2.10184 2.14306 2.02160 2.11824 2.12244 2.08063 2.08011 2.12210 2.06395 2.09679 2.05732 2.06670 2.15901 2.06955 2.10623 2.10741 2.10522 2.10912 2.06881 2.09738 2.06648 2.11932 2.08665 2.09525 2.10129 2.05310 2.10820 2.12174 2.03310 2.14221 2.10786 2.13313 2.12022 2.02979 2.13952 2.11769 2.02590 1.15781 -1.16286 3.13764 -1.55443 1.60568 0.40550 -2.71758 2.76548 -0.35759 -0.01542 3.13763 -0.00758 3.13965 0.09600 -3.07073 -3.13208 0.01623 0.00031 3.12585 3.13979 -0.01786 -0.02292 3.09428 3.12082 -0.04516 -1.10869 2.00435 2.03075 -1.13940 0.01927 -3.13458 -3.10745 0.02189 3.13693 -0.00903 -0.02039 3.11683 0.02697 -3.12063 -3.09204 0.04354 3.12735 -0.04261 -0.03766 3.07556 3.11190 -0.02905 -0.00196 3.14027 0.01297 -3.10212 3.12675 0.01166 3.12296 -0.01664 -0.00701 3.13656 3.12325 -0.00899 -0.01246 3.13849 -3.12471 -0.00270 0.01624 3.13826 -3.13372 0.01258 -0.01689 3.12942 0.00450 -3.13709 -3.13272 0.00888 0.00206 3.13350 -3.11064 0.02080 3.11970 -0.00438 -0.00222 -3.12630 3.13805 -0.01012 -0.00553 3.12948 3.13042 -0.02425 -0.02031 3.10820 0.01182 3.13576 -3.13463 -0.01069 -3.13717 0.01142 0.00441 -3.13018 -3.12484 0.02966 0.02641 -3.10228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000016 0.009828 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 26 26 5 7 8 19 13 14 16 37 25 38 39 27 10 11 12 13 17 14 18 15 16 20 21 19 28 22 23 29 26 30 24 25 31 27 32 24 33 25 35 34 27 36 1.8569 1.6193 1.6179 1.8604 1.3968 1.4154 1.3901 0.9933 1.3932 0.9898 1.0017 1.2828 1.4563 1.4072 1.4959 1.4347 1.4274 1.4643 1.4576 1.4155 1.4316 1.4018 1.3752 1.4007 1.0949 1.4174 1.4002 1.0933 1.3753 1.0951 1.407 1.4099 1.0918 1.4667 1.0932 1.4045 1.093 1.4247 1.0963 1.0941 1.4837 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 5 5 5 7 7 8 13 16 25 1 10 10 11 9 9 13 9 9 14 9 9 15 2 2 10 2 2 11 12 12 19 3 3 12 10 10 23 11 11 26 1 1 15 13 13 25 14 14 27 16 16 24 17 17 25 19 19 22 4 4 20 18 18 27 6 6 21 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 19 8 19 19 14 37 38 39 11 12 12 13 17 17 14 18 18 15 16 16 10 20 20 11 21 21 19 28 28 12 22 22 23 29 29 26 30 30 15 24 24 25 31 31 27 32 32 24 33 33 25 35 35 22 34 34 20 23 23 27 36 36 21 26 26 108.5786 108.6881 96.1117 120.666 109.9192 110.0601 120.4079 111.6545 111.7467 107.7301 119.3891 119.5407 121.0701 118.9882 124.2162 116.7896 120.3414 123.6709 115.974 120.786 121.076 118.1187 121.4431 115.8675 122.686 119.4069 117.1315 123.4607 118.9903 120.582 120.4277 122.7867 115.8253 121.3721 121.6073 119.2091 119.1831 121.588 118.2523 120.1396 117.8618 118.409 123.72 118.5756 120.6806 120.7438 120.6176 120.8492 118.5311 120.1693 118.4009 121.4292 119.5553 120.0508 120.3939 117.6238 120.804 121.5642 116.488 122.739 120.7719 122.2182 121.4829 116.2965 122.5846 121.3315 116.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 8 19 5 5 7 7 8 8 14 14 13 13 37 37 38 38 11 11 12 12 10 10 12 12 10 10 11 11 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 2 2 10 10 2 2 11 11 12 12 28 28 3 3 12 12 10 10 29 29 11 11 30 30 1 1 15 15 13 13 31 31 14 14 32 32 16 16 33 33 17 17 35 35 18 18 36 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 5 5 5 19 19 19 19 19 19 13 13 14 14 16 16 25 25 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 24 24 24 24 25 25 25 25 27 27 27 39 39 39 15 24 15 24 15 24 10 20 11 21 12 22 20 23 13 17 13 17 14 18 14 18 15 16 15 16 2 20 2 20 23 29 23 29 2 21 2 21 26 30 26 30 19 28 19 28 3 22 3 22 25 31 25 31 27 32 27 32 1 24 1 24 24 33 24 33 25 35 25 35 27 36 27 36 22 34 22 34 4 23 4 23 6 26 6 26 19 34 19 34 4 20 4 20 6 21 6 66.4864 -66.4912 179.9065 -89.2465 91.8176 23.0635 -155.8724 158.2859 -20.6499 -0.8875 179.7699 -0.4331 179.8951 5.4849 -175.9484 -179.455 0.9323 0.0179 179.099 179.8867 -1.0322 -1.3158 177.2829 178.8175 -2.5838 -63.5185 114.8493 116.3481 -65.2842 1.1073 -179.5955 -178.0415 1.2557 179.7327 -0.5214 -1.1677 178.5782 1.5474 -178.8028 -177.1554 2.4944 179.1865 -2.4417 -2.1587 176.213 178.312 -1.6577 -0.1029 179.9273 0.7365 -177.7524 179.1467 0.6577 178.9301 -0.9554 -0.4035 179.711 178.9451 -0.5172 -0.7121 179.8256 -179.0304 -0.1557 0.9394 179.8141 -179.5534 0.7167 -0.9646 179.3054 0.2547 -179.7432 -179.4913 0.5108 0.1191 179.5333 -178.2224 1.1919 178.7352 -0.2478 -0.1337 -179.1168 179.7986 -0.5807 -0.3161 179.3047 179.3575 -1.3911 -1.168 178.0834 0.6827 179.6575 -179.5957 -0.6209 -179.746 0.6575 0.2519 -179.3446 -179.0389 1.6995 1.5183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.26409999999976 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.759754 0.000000 5.841497 5.141823 0.000000 8.684203 4.661933 7.641306 0.000000 1.685904 8.051919 6.361915 9.650052 0.000000 9.687459 4.684775 6.367423 9.340809 9.246051 0.000000 1.437277 7.513360 6.519278 7.899306 2.499114 9.951324 0.000000 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39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 0.74092 1.22756 0.97492 1.00611 1.17214 0.32505 1.80131 1.79772 1.80039 0.20726 0.20876 0.20771 0.76952 0.71830 0.75763 0.33119 0.43740 0.38199 1.13228 0.85933 0.94723 0.90430 1.21041 0.99327 1.25318 0.36413 0.14468 0.43621 1.13225 0.85946 0.94700 0.89111 1.03413 1.27027 1.17181 0.21822 0.47737 0.37051 1.13226 0.85946 0.94838 0.88787 1.19232 0.99169 1.28890 0.40695 0.19181 0.50210 1.13233 0.85949 0.93774 0.93274 1.16004 1.09426 1.20769 0.41835 0.42720 0.45614 1.13244 0.85923 0.97318 0.83685 1.26817 1.14655 0.99148 0.37671 0.25397 0.35489 1.13253 0.85903 0.96042 1.00914 1.19670 1.12384 1.09477 0.42510 0.36608 0.35572 1.13252 0.85903 0.95905 1.00846 1.01134 1.21585 1.19035 0.30499 0.43683 0.42596 1.17428 0.81362 0.74872 0.43238 0.90581 0.94055 0.77894 -0.11672 -0.10199 0.23638 1.17421 0.81379 0.74380 0.44540 0.89367 0.92456 0.84125 -0.11425 -0.10050 0.20672 1.17426 0.81371 0.74533 0.49472 0.89357 0.93986 0.80646 -0.13286 -0.09112 0.23982 1.17420 0.81378 0.73851 0.43840 0.90967 0.84432 0.90157 -0.11910 0.27516 -0.18722 1.17438 0.81368 0.77270 0.32916 0.92405 0.81059 0.82318 0.00590 -0.00354 0.17298 1.17442 0.81365 0.77497 0.30403 0.89750 0.82682 0.82877 -0.00153 -0.03527 0.18777 1.17436 0.81382 0.75114 0.57479 0.90901 0.75853 0.95193 -0.02528 0.18557 0.22968 1.17443 0.81376 0.77630 0.34773 0.89574 0.78923 0.85986 0.01641 0.17464 0.05202 1.17435 0.81392 0.75313 0.56551 0.94465 0.91544 0.76672 0.14694 0.00506 0.21347 1.17435 0.81390 0.75317 0.52906 0.94582 0.91401 0.77390 0.15356 -0.01651 0.23768 1.17413 0.81391 0.74182 0.55986 0.90639 0.89717 0.90220 -0.02235 0.24055 -0.04042 1.17423 0.81405 0.74220 0.57597 0.94339 0.89719 0.83019 0.19177 0.12053 0.23345 1.17427 0.81396 0.74328 0.59320 0.94149 0.90656 0.81110 0.20608 0.11663 0.24469 1.17431 0.81404 0.74931 0.55073 0.89702 0.79991 0.94747 0.02687 0.22383 0.14494 1.17426 0.81410 0.74180 0.54995 0.89134 0.94524 0.82444 0.06052 0.20534 0.25456 1.17438 0.81399 0.75396 0.56461 0.96864 0.74974 0.89720 0.15530 0.17604 -0.04087 1.17444 0.81396 0.78139 0.30681 0.89525 0.85243 0.79515 -0.06433 -0.06913 0.16860 1.17442 0.81391 0.75783 0.57489 0.90709 0.96047 0.74078 0.09099 0.12591 0.22074 1.17449 0.81392 0.78812 0.32964 0.90330 0.89153 0.73865 0.00709 0.06405 0.16420 0.50562 0.19567 0.51327 0.22558 0.51451 0.22834 0.50508 0.19559 0.50757 0.20026 0.50891 0.21482 0.50572 0.21117 0.51548 0.24464 0.51178 0.22873 0.46861 0.14414 0.47763 0.15258 0.47625 0.11945 -0.4085 5.3243 -2.0594 5.7233 -182.2229 -169.1110 -162.9524 35.4551 3.0676 -2.3560 -10.7942 2.3178 8.4764 35.4551 3.0676 -2.3560 90.3355 244.7847 -8.7781 -7.6508 -27.1182 3.3515 7.3736 -28.5254 -5.1415 23.6573 -8954.0883 -4743.9875 -1418.7106 1005.4330 -99.0904 1376.2954 -260.4026 47.7917 -392.5799 -2749.8107 -1452.9293 -1093.1668 -231.8288 95.0753 186.9800 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 0 372.26409999999976 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.914386 0.000000 6.017261 5.132205 0.000000 8.719982 4.754282 7.833285 0.000000 1.856860 8.303499 6.505709 9.858918 0.000000 10.001084 4.794090 6.314436 9.542222 9.562796 0.000000 1.619292 7.586841 6.750326 7.790297 2.825951 10.229912 0.000000 1.617874 9.278134 6.724715 9.792960 2.826768 11.318163 2.812827 0.000000 5.328618 2.870383 2.958676 5.696946 5.812394 5.618777 5.376728 6.585832 0.000000 5.808604 2.469874 3.984147 4.243297 6.578538 6.430809 5.500159 7.052446 1.456264 0.000000 6.331552 2.486533 3.250257 6.447707 6.471280 4.212329 6.457765 7.634894 1.407219 2.472305 0.000000 4.129116 4.366095 2.477326 6.621912 4.697588 6.545843 4.520584 5.251775 1.495911 2.550800 2.528007 0.000000 7.132537 1.396813 4.959278 3.666079 7.792235 6.052987 6.682532 8.435047 2.490822 1.434711 2.842290 3.857753 0.000000 7.595243 1.415404 4.411651 6.054903 7.742747 3.646160 7.516344 8.955605 2.491235 2.861707 1.464299 3.872555 2.440459 0.000000 2.803348 5.231887 3.738049 6.870050 3.498711 7.527942 3.128387 4.094428 2.531601 3.216243 3.593810 1.415510 4.561611 4.866158 0.000000 4.629618 5.251677 1.390132 7.591638 5.182179 6.823034 5.391523 5.403130 2.549100 3.624012 3.238584 1.431568 4.860106 4.606375 2.441953 0.000000 5.400218 3.735801 4.560967 3.733888 6.526488 7.852916 4.926103 6.491200 2.548673 1.427359 3.806564 2.998969 2.437568 4.285578 3.251944 3.995005 0.000000 6.479986 3.780455 3.229778 7.901330 6.275605 3.663440 6.887263 7.717623 2.525731 3.839447 1.457607 2.988676 4.295642 2.477568 3.982484 3.298939 5.070599 0.000000 1.860437 6.593393 4.157223 7.982113 2.764915 8.562295 2.852380 2.853700 3.805242 4.515775 4.801086 2.426395 5.905301 6.157010 1.400672 2.769313 4.338403 4.929238 0.000000 7.935365 2.371607 6.148720 2.383526 8.755733 7.163444 7.268827 9.192707 3.796755 2.489069 4.242642 5.039058 1.401758 3.685771 5.580454 6.040949 2.836739 5.693533 6.879472 0.000000 8.703241 2.381127 5.238867 7.130439 8.641899 2.413105 8.687070 10.076663 3.765889 4.235394 2.501164 5.028218 3.668472 1.375179 6.030618 5.605640 5.656996 2.866046 7.265405 4.750559 0.000000 4.118384 6.638215 2.378735 8.618787 4.712593 7.990504 5.222598 4.522137 3.854623 4.840158 4.582832 2.484208 6.162812 5.989782 2.836904 1.417447 4.935886 4.443609 2.405151 7.275762 6.954096 0.000000 6.398443 4.204785 5.820363 2.473436 7.632735 8.748020 5.669863 7.422241 3.824257 2.468348 4.939124 4.399074 2.809333 5.103592 4.551081 5.353103 1.400184 6.297950 5.569060 2.464342 6.420980 6.251027 0.000000 2.816343 7.233326 3.677665 8.811935 3.539060 8.805246 4.096866 3.136432 4.364152 5.223414 5.244557 2.868614 6.624905 6.670992 2.475834 2.445927 5.099061 5.161990 1.407038 7.659583 7.703795 1.404452 6.363397 0.000000 7.604621 3.665623 6.509939 1.393245 8.674975 8.440262 6.811970 8.734351 4.305977 2.851112 5.107755 5.246511 2.417312 4.855706 5.564864 6.238438 2.440953 6.553877 6.727349 1.409905 6.034627 7.305889 1.424700 7.539107 0.000000 7.729572 4.238431 4.269683 8.761343 7.331428 2.413701 8.133923 8.975059 3.773436 4.943743 2.473100 4.363433 5.095508 2.823423 5.323590 4.569218 6.269506 1.375313 6.237681 6.440074 2.503134 5.653311 7.407546 6.418379 7.474955 0.000000 8.835676 3.744212 5.226717 8.487508 8.524090 1.282757 9.039349 10.158285 4.336218 5.178670 2.929855 5.294928 4.908365 2.469166 6.294498 5.650027 6.594877 2.503693 7.370694 6.105157 1.466687 6.870004 7.536333 7.660216 7.320455 1.483656 0.000000 2.910308 5.055486 4.651596 6.424557 3.538677 7.657981 2.678136 4.402749 2.759723 3.126446 3.785503 2.186169 4.329116 4.856917 1.094854 3.445377 3.109654 4.346221 2.171152 5.225571 6.035540 3.931408 4.249275 3.457988 5.179871 5.616151 6.432605 0.000000 4.530895 4.637636 4.307602 4.623403 5.824008 8.371933 4.201516 5.493924 2.790985 2.180733 4.183940 2.649931 3.434161 4.957209 2.649137 3.517803 1.093263 5.246205 3.493571 3.929908 6.326332 4.204695 2.156050 4.214214 3.429471 6.548869 7.092337 2.693980 0.000000 5.751393 4.671360 2.901113 8.420286 5.464205 4.555553 6.371583 6.894608 2.764284 4.208421 2.198903 2.632825 4.954671 3.471031 3.486533 2.720659 5.239376 1.095143 4.189478 6.349629 3.960420 3.631006 6.569653 4.290410 7.038596 2.145539 3.496667 4.028172 5.185860 0.000000 8.960776 2.587923 6.971325 2.607763 9.700218 7.182644 8.255840 10.252946 4.662905 3.475645 4.860617 5.998546 2.172261 4.002402 6.584168 6.975629 3.928512 6.266352 7.911495 1.091786 4.817345 8.258174 3.456810 8.690290 2.180280 6.824543 6.256518 6.196850 5.021659 7.038516 0.000000 9.641731 2.601138 6.195867 7.135881 9.613162 2.682443 9.512657 11.041894 4.642031 4.855633 3.491541 5.992826 3.995925 2.151269 6.968444 6.609344 6.233258 3.959077 8.247850 4.822052 1.093196 7.981534 6.804759 8.730827 6.196468 3.497409 2.208598 6.889219 7.017688 5.053257 4.638700 0.000000 4.999288 7.373146 2.559395 9.413594 5.532553 8.391841 6.205616 5.146751 4.710714 5.701209 5.303880 3.458989 6.966107 6.669444 3.929287 2.162755 5.811065 5.029100 3.413078 8.075815 7.537609 1.092977 7.085179 2.183565 8.121241 6.110408 7.347563 5.023978 5.095124 4.208665 9.031858 8.561291 0.000000 2.936283 8.326509 4.563179 9.727805 3.617814 9.763420 4.412846 2.690142 5.457750 6.282970 6.320411 3.962319 7.695360 7.755191 3.458893 3.448001 6.057419 6.152624 2.180218 8.692971 8.762688 2.185879 7.259599 1.094055 8.494942 7.359013 8.653053 4.347232 5.104915 5.218964 9.736969 9.800150 2.547086 0.000000 6.436571 5.300837 6.464921 2.742209 7.853881 9.818009 5.623921 7.293346 4.713357 3.458392 5.921660 5.041141 3.905620 6.178854 5.000839 5.910403 2.167899 7.228902 5.818348 3.456370 7.507062 6.620135 1.096305 6.595999 2.193656 8.394422 8.594145 4.703907 2.482276 7.399242 4.362676 7.900858 7.427772 7.382911 0.000000 8.092440 5.332144 4.746355 9.838679 7.495020 2.638538 8.646884 9.263930 4.680823 5.940548 3.476026 5.030967 6.174865 3.917609 5.907196 5.054859 7.218033 2.159825 6.647110 7.528395 3.480892 5.948885 8.408730 6.701032 8.538869 1.095378 2.200236 6.268679 7.400921 2.497358 7.918358 4.385441 6.292054 7.545404 9.367084 0.000000 6.493917 4.255293 0.993305 7.299893 6.937866 5.549889 7.041480 7.366685 2.483449 3.466618 2.531339 2.549348 4.231878 3.525449 3.947665 1.984489 4.282709 2.708282 4.654626 5.453390 4.331774 3.235225 5.484713 4.422364 5.980597 3.677522 4.439764 4.697683 4.272952 2.728317 6.194793 5.250616 3.538654 5.386477 6.254779 4.315030 0.000000 8.638981 5.591986 8.189110 0.989760 9.912039 10.384875 7.654034 9.600516 6.174522 4.726812 7.072942 6.921670 4.398190 6.830848 7.040128 7.859224 3.933636 8.509091 8.034504 3.234801 7.972654 8.765142 2.545849 8.861584 1.985596 9.458179 9.289286 6.597192 4.651823 8.932708 3.582979 8.044231 9.553856 9.708414 2.392081 10.518298 7.755254 0.000000 2.363091 9.113248 7.503238 10.459062 1.001695 10.383532 3.044416 3.045751 6.714630 7.398488 7.375390 5.649212 8.577733 8.598285 4.393422 6.171819 7.275374 7.194579 3.664946 9.473882 9.483612 5.665238 8.294721 4.432305 9.336604 8.208472 9.372703 4.294212 6.573678 6.407409 10.404682 10.427921 6.454194 4.373031 8.446120 8.347715 7.931199 10.466780 0.000000 0.2105153 0.1212486 0.0890180 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= 288 289 289 289 289 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 94130 LenC2= 14941 LenP2D= 46555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 288 288 288 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1653.21394019499 -1653.31992490191 -0.105984706919 -1652.83154916513 0.488375736777 -1652.00030260507 0.831246560061 -1652.00016558489 0.000137020182 -1650.42823022019 1.571935364699 -1652.46208714698 -2.033856926789 -1651.82176669488 0.640320452102 -1653.88255967871 -2.060792983826 -1653.80973504582 0.072824632882 -1653.82933321894 -0.019598173118 -1653.95224390152 -0.122910682581 -1653.95636379991 -0.004119898387 -1653.95702385718 -0.000660057273 -1653.95719643958 -0.000172582398 -1653.95722354137 -0.000027101791 -1653.95723080643 -0.000007265055 -1653.95723166516 -0.000000858736 -1653.95723184734 -0.000000182174 -1653.95723188660 -0.000000039261 -1653.95723188809 -0.000000001495 -1653.95723188875 -0.000000000655 -1653.95723188881 -0.000000000064 -1653.95723188885 -0.000000000044 -1653.95723189 24 1.649730547201e+03 -8.988773418551e+03 3.130541622271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60734678e-01 2.09474021e+00 -8.10243377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040391082 -0.096988278 -0.021073445 0.000342208 -0.002877832 0.000196177 0.027230689 -0.008692409 -0.016659857 0.012521582 0.027906410 0.005837313 0.018689826 -0.060515919 0.010810937 0.045697038 -0.080953949 0.001909079 0.084622970 0.120793939 0.130202661 -0.166408148 0.053971145 -0.088057266 -0.004044027 0.021308628 -0.003726382 -0.004585115 -0.002114508 0.000296511 0.013991129 -0.033076960 0.002331778 -0.006328020 -0.001446091 0.001889147 0.012818612 0.010850755 0.004297609 -0.003321917 0.013429298 -0.000680800 0.003631569 0.004358733 0.012536308 -0.010860705 0.001499400 0.003167805 -0.011775735 -0.003783875 -0.003908609 -0.016430138 0.030781704 -0.002581034 0.037882389 -0.018625416 -0.042497942 -0.004994786 -0.004250083 -0.001557038 0.003586336 -0.028397624 -0.001041067 0.002360411 0.000344241 -0.001189550 0.003814199 0.003243556 0.001370792 -0.019423647 0.001562766 -0.000000359 -0.005103043 -0.003839808 -0.001859796 0.015643876 -0.024004121 0.002225565 -0.041444132 0.074916479 -0.001971726 -0.001751413 -0.000199161 -0.002327923 0.000346044 -0.000148782 0.000226979 -0.002076144 -0.001406402 -0.000458422 0.000162970 -0.000086532 -0.000052315 0.002217098 0.003148896 0.000680033 0.000560110 -0.000210501 -0.000723418 0.002109207 0.000161537 0.001923474 -0.002354315 0.005969272 -0.000354557 -0.002867739 -0.002209023 -0.000795431 -0.007310951 0.000884377 -0.000891571 0.002804956 -0.004299201 0.000410594 -0.020344326 0.002995337 0.012095745 0.166408148 0.032193938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1654.04682609383 -1654.04681010205 0.000015991784 -1654.04681188396 -0.000001781913 -1654.04701354322 -0.000201659259 -1654.04701711993 -0.000003576716 -1654.04699239369 0.000024726246 -1654.04702186135 -0.000029467661 -1654.04702311884 -0.000001257486 -1654.04702313134 -0.000000012504 -1654.04702313157 -0.000000000231 -1654.04702313177 -0.000000000204 -1654.04702313186 -0.000000000084 -1654.04702313190 -0.000000000040 -1654.04702313 13 1.647256232617e+03 -8.874781954959e+03 3.075329228305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -88.334347 -18.854491 -18.833937 -18.832445 -18.814873 -18.797189 -18.796924 -18.738890 -10.020547 -10.017210 -10.016049 -10.007192 -9.985722 -9.982892 -9.982063 -9.972556 -9.969664 -9.966867 -9.965670 -9.964114 -9.953828 -9.952539 -9.948942 -9.942909 -9.942197 -9.929972 -9.918636 -7.924805 -5.944362 -5.943471 -5.941982 -1.040261 -1.016580 -1.015872 -1.014395 -0.930413 -0.927337 -0.913099 -0.844937 -0.827341 -0.817032 -0.771446 -0.743396 -0.738948 -0.731185 -0.707499 -0.698726 -0.664461 -0.641722 -0.627268 -0.614054 -0.593058 -0.580455 -0.570956 -0.566313 -0.537269 -0.518378 -0.508281 -0.504791 -0.489680 -0.479613 -0.476792 -0.467788 -0.451452 -0.439355 -0.437316 -0.433136 -0.427113 -0.425747 -0.424208 -0.412374 -0.408688 -0.401468 -0.394444 -0.391414 -0.380641 -0.379417 -0.375759 -0.364156 -0.353057 -0.348510 -0.345558 -0.342735 -0.341255 -0.339136 -0.322952 -0.317531 -0.298735 -0.288129 -0.281548 -0.277880 -0.273629 -0.270810 -0.263394 -0.258834 -0.247885 -0.237645 -0.207638 -0.194723 -0.143658 -0.132984 -0.097961 -0.091102 -0.075725 -0.065043 -0.054684 -0.047359 -0.016545 -0.009666 -0.000793 0.000308 0.015826 0.033410 0.038805 0.052838 0.064114 0.067691 0.076487 0.092835 0.100890 0.110097 0.111621 0.115513 0.118472 0.124160 0.132632 0.137148 0.144327 0.153404 0.158216 0.166202 0.169881 0.174063 0.180453 0.185305 0.195829 0.204769 0.215344 0.218370 0.224541 0.232528 0.244612 0.251367 0.258824 0.263238 0.267780 0.271666 0.282377 0.284157 0.287628 0.298613 0.298793 0.306807 0.311391 0.318569 0.322959 0.325108 0.326086 0.333646 0.338685 0.341004 0.346689 0.348401 0.354176 0.355702 0.358054 0.363251 0.367899 0.372914 0.375867 0.379260 0.385833 0.396866 0.404430 0.408750 0.411824 0.415519 0.419197 0.429243 0.438045 0.446107 0.453325 0.461575 0.467645 0.476440 0.485523 0.493501 0.498642 0.502853 0.508425 0.517884 0.522701 0.537126 0.550490 0.560137 0.564281 0.576616 0.577600 0.583506 0.589085 0.591326 0.595397 0.601474 0.606682 0.615847 0.630506 0.653702 0.663478 0.671675 0.678117 0.690375 0.697102 0.703465 0.713721 0.722226 0.730663 0.739999 0.756199 0.759106 0.769580 0.778147 0.780337 0.792165 0.800281 0.810594 0.821834 0.835603 0.846940 0.852909 0.860377 0.867218 0.880581 0.898021 0.920021 0.927593 0.931801 0.939197 0.958887 0.961619 0.974160 0.983155 0.984948 0.993266 1.010609 1.031562 1.046684 1.049882 1.054892 1.077075 1.100884 1.119937 1.142077 1.157195 1.172349 1.200069 1.215561 1.223128 1.258332 1.286886 1.304605 1.321293 1.343573 1.377608 1.408057 1.431101 1.457474 1.577031 1.672545 1.703421 1.712402 1.764881 4.998974 5.034149 5.069273 7.308138 22.208659 22.382144 22.410868 22.470932 22.500636 22.522691 22.536598 22.544995 22.554210 22.568855 22.626192 22.650989 22.667983 22.672292 22.682665 22.726159 22.740025 22.743366 22.780268 41.342382 41.397703 41.436082 41.475491 41.494615 41.513858 41.570551 191.544296 121.098368 29.114748 29.116525 29.115956 29.119274 29.118337 29.118414 29.117643 15.955695 15.954187 15.957057 15.954507 15.952463 15.953079 15.956622 15.952766 15.952507 15.953078 15.952422 15.954533 15.953911 15.954028 15.954209 15.953637 15.952569 15.953910 15.952392 18.408078 17.470761 17.476659 17.477144 2.547173 2.577568 2.573590 2.589137 2.777047 2.589166 2.867649 1.589177 1.603076 1.603880 1.646456 1.916334 1.702686 1.691846 1.742062 1.752587 2.498839 1.717195 1.700735 1.636637 1.549089 1.926945 1.633678 1.730252 1.571260 1.495924 1.719096 1.587381 2.151543 1.549887 1.795334 1.541783 1.525480 1.474574 1.448356 1.306165 1.641084 2.213170 1.355665 1.595714 1.635279 1.403933 1.389282 1.586953 1.623718 2.056107 1.963830 1.372520 1.847786 1.623911 1.627226 1.834853 2.068054 2.050146 1.512123 1.958469 2.171897 2.293406 1.332928 2.177034 1.267899 2.234121 1.563725 2.476129 1.777185 1.604914 1.772447 2.391540 1.818258 3.280062 2.277761 1.491426 1.610569 1.709022 1.636212 2.571696 2.827403 1.984552 1.550667 2.975247 1.714793 2.363635 1.491356 1.919671 1.563437 1.935427 1.676374 1.644630 1.895703 1.341182 1.505890 1.481421 1.530000 1.827008 1.794258 1.502337 1.611753 1.895511 1.515834 1.691751 1.134980 1.918033 1.563409 1.550733 1.502562 1.388307 1.965401 1.842803 1.227447 1.456463 1.544579 1.555783 1.605826 1.521894 1.497528 1.516223 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-0.000063746 0.000018331 0.000009933 -0.000021151 0.000003066 -0.000026548 0.000003819 -0.000005356 -0.000016347 0.000027979 -0.000003367 0.000000762 0.000051537 0.000005244 -0.000028379 -0.000019324 -0.000009656 0.000031351 -0.000058782 0.000002837 -0.000041807 0.000031873 0.000062869 0.000019523 0.000007679 0.000002076 -0.000026102 0.000015022 -0.000000170 0.000054648 -0.000044592 -0.000071954 -0.000020112 -0.000010667 -0.000031748 0.000005173 0.000000040 -0.000003704 -0.000023115 0.000056315 0.000001015 -0.000170874 0.000085299 0.000157557 -0.000017484 -0.000008806 -0.000006781 -0.000010693 -0.000023289 -0.000005126 0.000001609 0.000007162 0.000031968 0.000012436 -0.000004029 0.000005028 0.000063173 -0.000004350 -0.000050475 -0.000022930 -0.000030136 -0.000012520 0.000028506 -0.000031151 0.000007152 -0.000025483 0.000023029 -0.000006675 0.000000055 0.000001878 0.000005432 0.000003806 0.000004616 0.000001661 0.000001538 -0.000007618 -0.000002396 0.000008344 -0.000008097 0.000000783 0.000001491 0.000006747 0.000000550 -0.000005312 0.000002175 -0.000003251 -0.000004997 0.000005445 0.000005148 0.000000376 -0.000002902 -0.000001221 -0.000011648 0.000005796 -0.000002030 0.000012546 -0.000004371 0.000006131 -0.000006532 -0.000001255 -0.000003187 -0.000027053 0.000007588 0.000030042 372.26409999999976 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292390 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H12O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.26409999999976 0 1 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000292390-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 000292390 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000256 0.000057 0.089821 0.026856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.763888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.1494933217 302 708 302 99 99 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 39 39 39 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 0 372.26409999999976 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.914386 0.000000 6.017261 5.132205 0.000000 8.719982 4.754281 7.833285 0.000000 1.856860 8.303499 6.505709 9.858918 0.000000 10.001084 4.794090 6.314436 9.542222 9.562795 0.000000 1.619292 7.586840 6.750326 7.790297 2.825951 10.229912 0.000000 1.617874 9.278134 6.724716 9.792960 2.826768 11.318163 2.812827 0.000000 5.328618 2.870382 2.958676 5.696946 5.812394 5.618777 5.376728 6.585832 0.000000 5.808604 2.469874 3.984148 4.243296 6.578538 6.430809 5.500158 7.052447 1.456265 0.000000 6.331552 2.486533 3.250257 6.447707 6.471280 4.212329 6.457765 7.634894 1.407220 2.472306 0.000000 4.129117 4.366095 2.477327 6.621912 4.697588 6.545843 4.520584 5.251775 1.495910 2.550800 2.528006 0.000000 7.132538 1.396812 4.959278 3.666079 7.792235 6.052987 6.682532 8.435047 2.490822 1.434710 2.842291 3.857753 0.000000 7.595244 1.415405 4.411651 6.054903 7.742747 3.646160 7.516344 8.955605 2.491235 2.861707 1.464299 3.872554 2.440459 0.000000 2.803348 5.231887 3.738049 6.870049 3.498710 7.527942 3.128387 4.094427 2.531602 3.216243 3.593810 1.415511 4.561612 4.866158 0.000000 4.629617 5.251677 1.390132 7.591638 5.182179 6.823033 5.391523 5.403130 2.549099 3.624012 3.238583 1.431568 4.860106 4.606374 2.441953 0.000000 5.400219 3.735801 4.560966 3.733887 6.526489 7.852916 4.926103 6.491200 2.548673 1.427358 3.806565 2.998969 2.437568 4.285578 3.251944 3.995004 0.000000 6.479986 3.780454 3.229778 7.901329 6.275604 3.663440 6.887263 7.717622 2.525730 3.839447 1.457606 2.988676 4.295641 2.477568 3.982484 3.298939 5.070599 0.000000 1.860437 6.593393 4.157223 7.982113 2.764915 8.562295 2.852381 2.853700 3.805242 4.515776 4.801086 2.426396 5.905301 6.157010 1.400672 2.769312 4.338404 4.929238 0.000000 7.935366 2.371607 6.148720 2.383526 8.755733 7.163443 7.268827 9.192708 3.796755 2.489069 4.242642 5.039057 1.401758 3.685771 5.580455 6.040949 2.836739 5.693532 6.879472 0.000000 8.703241 2.381127 5.238867 7.130439 8.641899 2.413105 8.687069 10.076663 3.765888 4.235394 2.501164 5.028217 3.668472 1.375178 6.030618 5.605639 5.656995 2.866046 7.265405 4.750558 0.000000 4.118384 6.638215 2.378736 8.618786 4.712593 7.990503 5.222598 4.522137 3.854623 4.840159 4.582832 2.484209 6.162812 5.989782 2.836904 1.417447 4.935886 4.443609 2.405150 7.275762 6.954096 0.000000 6.398444 4.204785 5.820363 2.473436 7.632734 8.748020 5.669863 7.422241 3.824257 2.468348 4.939125 4.399074 2.809333 5.103593 4.551082 5.353102 1.400184 6.297950 5.569060 2.464343 6.420980 6.251028 0.000000 2.816343 7.233326 3.677666 8.811935 3.539060 8.805246 4.096866 3.136432 4.364152 5.223415 5.244557 2.868615 6.624905 6.670992 2.475834 2.445927 5.099061 5.161990 1.407037 7.659583 7.703795 1.404452 6.363397 0.000000 7.604621 3.665623 6.509939 1.393245 8.674974 8.440261 6.811969 8.734350 4.305977 2.851111 5.107755 5.246511 2.417312 4.855706 5.564864 6.238438 2.440953 6.553876 6.727349 1.409905 6.034626 7.305889 1.424701 7.539108 0.000000 7.729573 4.238431 4.269683 8.761343 7.331429 2.413700 8.133923 8.975060 3.773436 4.943743 2.473099 4.363433 5.095508 2.823422 5.323591 4.569218 6.269506 1.375313 6.237681 6.440074 2.503134 5.653311 7.407547 6.418379 7.474955 0.000000 8.835676 3.744212 5.226716 8.487507 8.524089 1.282757 9.039348 10.158284 4.336217 5.178670 2.929854 5.294927 4.908364 2.469165 6.294498 5.650027 6.594876 2.503692 7.370694 6.105156 1.466687 6.870003 7.536333 7.660215 7.320454 1.483655 0.000000 2.910308 5.055485 4.651596 6.424556 3.538678 7.657980 2.678136 4.402750 2.759723 3.126446 3.785503 2.186169 4.329115 4.856917 1.094854 3.445376 3.109654 4.346221 2.171153 5.225571 6.035539 3.931408 4.249275 3.457988 5.179870 5.616152 6.432604 0.000000 4.530895 4.637635 4.307602 4.623403 5.824007 8.371932 4.201516 5.493923 2.790984 2.180733 4.183940 2.649931 3.434162 4.957209 2.649137 3.517802 1.093263 5.246205 3.493571 3.929908 6.326331 4.204695 2.156050 4.214213 3.429472 6.548870 7.092336 2.693980 0.000000 5.751393 4.671360 2.901113 8.420286 5.464205 4.555553 6.371582 6.894608 2.764284 4.208421 2.198903 2.632825 4.954672 3.471030 3.486533 2.720659 5.239376 1.095143 4.189478 6.349629 3.960420 3.631006 6.569654 4.290410 7.038596 2.145540 3.496666 4.028172 5.185860 0.000000 8.960776 2.587923 6.971325 2.607763 9.700218 7.182644 8.255840 10.252946 4.662905 3.475645 4.860617 5.998546 2.172261 4.002403 6.584169 6.975629 3.928512 6.266351 7.911496 1.091786 4.817345 8.258174 3.456811 8.690290 2.180280 6.824543 6.256518 6.196850 5.021659 7.038517 0.000000 9.641731 2.601139 6.195867 7.135880 9.613162 2.682442 9.512656 11.041894 4.642031 4.855633 3.491541 5.992825 3.995925 2.151269 6.968444 6.609344 6.233258 3.959076 8.247850 4.822052 1.093196 7.981534 6.804759 8.730827 6.196468 3.497409 2.208599 6.889218 7.017688 5.053257 4.638700 0.000000 4.999288 7.373146 2.559396 9.413594 5.532553 8.391841 6.205615 5.146750 4.710714 5.701210 5.303880 3.458990 6.966107 6.669444 3.929287 2.162755 5.811065 5.029100 3.413077 8.075815 7.537609 1.092977 7.085179 2.183564 8.121241 6.110408 7.347562 5.023978 5.095124 4.208665 9.031858 8.561291 0.000000 2.936283 8.326509 4.563179 9.727805 3.617815 9.763420 4.412847 2.690142 5.457750 6.282971 6.320411 3.962320 7.695361 7.755191 3.458894 3.448001 6.057420 6.152625 2.180218 8.692972 8.762688 2.185879 7.259600 1.094055 8.494943 7.359014 8.653052 4.347232 5.104915 5.218964 9.736970 9.800150 2.547085 0.000000 6.436572 5.300836 6.464920 2.742208 7.853881 9.818008 5.623921 7.293346 4.713356 3.458391 5.921660 5.041141 3.905619 6.178854 5.000839 5.910403 2.167898 7.228901 5.818349 3.456369 7.507061 6.620135 1.096304 6.595999 2.193655 8.394422 8.594144 4.703906 2.482276 7.399242 4.362676 7.900857 7.427772 7.382911 0.000000 8.092440 5.332144 4.746354 9.838678 7.495020 2.638539 8.646883 9.263930 4.680823 5.940548 3.476026 5.030966 6.174865 3.917609 5.907196 5.054859 7.218032 2.159825 6.647110 7.528394 3.480891 5.948884 8.408730 6.701031 8.538868 1.095378 2.200236 6.268679 7.400921 2.497358 7.918358 4.385441 6.292053 7.545404 9.367084 0.000000 6.493918 4.255293 0.993305 7.299892 6.937866 5.549890 7.041480 7.366685 2.483449 3.466619 2.531339 2.549348 4.231878 3.525449 3.947666 1.984489 4.282709 2.708283 4.654626 5.453390 4.331774 3.235225 5.484713 4.422364 5.980597 3.677523 4.439764 4.697683 4.272952 2.728318 6.194793 5.250617 3.538655 5.386478 6.254778 4.315030 0.000000 8.638981 5.591986 8.189109 0.989761 9.912038 10.384874 7.654033 9.600515 6.174522 4.726812 7.072942 6.921670 4.398189 6.830849 7.040128 7.859223 3.933635 8.509090 8.034504 3.234801 7.972653 8.765142 2.545849 8.861584 1.985595 9.458179 9.289285 6.597191 4.651823 8.932707 3.582979 8.044231 9.553856 9.708414 2.392080 10.518298 7.755253 0.000000 2.363091 9.113247 7.503239 10.459062 1.001696 10.383532 3.044416 3.045752 6.714630 7.398488 7.375390 5.649212 8.577733 8.598284 4.393422 6.171818 7.275374 7.194579 3.664946 9.473882 9.483611 5.665237 8.294721 4.432305 9.336604 8.208472 9.372703 4.294213 6.573677 6.407409 10.404682 10.427920 6.454194 4.373031 8.446120 8.347715 7.931199 10.466779 0.000000 C19H12O7S 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 0 372.26409999999976 AuxInfo=1/0/N:23,26,24,17,18,22,20,21,15,25,27,19,10,11,12,16,13,14,9,4,6,3,5,7,8,2,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:39SOOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;;s1;s1;;s9;s9;s9;s2s10;s2s11;s12;s3s12;s10;s11;s1s15;s13;s14;s16;s17;s19s22;s4s20s23;s18;s6s21s26;s15;s17;s18;s20;s21;s22;s24;s23;s26;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2105154 0.1212486 0.0890180 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= 18145 NPrTT= 94130 LenC2= 14941 LenP2D= 46555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 287 287 287 288 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1653.23838499548 -1653.34389113776 -0.105506142273 -1650.51842271320 2.825468424552 -1653.45066625455 -2.932243541349 -1649.73649501759 3.714171236965 -1653.70709944010 -3.970604422508 -1653.85213206499 -0.145032624891 -1653.93855374827 -0.086421683284 -1654.03049377517 -0.091940026899 -1654.03959922398 -0.009105448808 -1654.04604322632 -0.006444002343 -1654.04668051139 -0.000637285068 -1654.04672207688 -0.000041565488 -1654.04676847891 -0.000046402030 -1654.04677409498 -0.000005616071 -1654.04698406600 -0.000209971024 -1654.04699635129 -0.000012285291 -1654.04698148211 0.000014869183 -1654.04699735487 -0.000015872756 -1654.04699828467 -0.000000929800 -1654.04699829800 -0.000000013330 -1654.04699830277 -0.000000004770 -1654.04699830279 -0.000000000020 -1654.04699830290 -0.000000000110 -1654.04699830290 0.000000000001 -1654.04699830 25 1.647256261729e+03 -8.874782228546e+03 3.075329475192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 402653184 MDV= 402464975 LenX= 402464975 LenY= 402373330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 2.00D+03 2.61D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 7.57D+02 6.06D+00. 117 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 3.03D+00 1.90D-01. 117 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 4.68D-03 8.61D-03. 110 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.55D-06 6.72D-05. 29 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 2.83D-10 1.87D-06. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 5.39D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 610 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.532 56.064 395.449 26.516 11.253 168.497 798.772 327.8791189 .152 136.722 76.903 367.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7876.300S 2018-04-10T04:07:05.000+02:00 -88.33435 -18.85449 -18.83394 -18.83245 -18.81487 -18.79718 -18.79692 -18.73889 -10.02055 -10.01720 -10.01604 -10.00719 -9.98572 -9.98289 -9.98206 -9.97256 -9.96966 -9.96687 -9.96566 -9.96411 -9.95382 -9.95254 -9.94894 -9.94291 -9.94219 -9.92997 -9.91864 -7.92481 -5.94437 -5.94347 -5.94198 -1.04026 -1.01658 -1.01587 -1.01440 -0.93041 -0.92734 -0.91310 -0.84494 -0.82734 -0.81703 -0.77145 -0.74339 -0.73895 -0.73119 -0.70750 -0.69873 -0.66446 -0.64172 -0.62727 -0.61405 -0.59306 -0.58045 -0.57095 -0.56631 -0.53727 -0.51837 -0.50828 -0.50479 -0.48968 -0.47961 -0.47679 -0.46779 -0.45145 -0.43935 -0.43731 -0.43314 -0.42711 -0.42575 -0.42420 -0.41237 -0.40869 -0.40147 -0.39444 -0.39141 -0.38064 -0.37942 -0.37576 -0.36415 -0.35305 -0.34851 -0.34556 -0.34274 -0.34125 -0.33914 -0.32295 -0.31753 -0.29873 -0.28813 -0.28155 -0.27788 -0.27363 -0.27081 -0.26339 -0.25883 -0.24788 -0.23765 -0.20764 -0.19472 -0.14366 -0.13298 -0.09796 -0.09110 -0.07572 -0.06504 -0.05468 -0.04736 -0.01654 -0.00967 -0.00079 0.00031 0.01583 0.03343 0.03881 0.05284 0.06414 0.06769 0.07649 0.09284 0.10089 0.11010 0.11161 0.11551 0.11847 0.12417 0.13265 0.13714 0.14434 0.15341 0.15823 0.16620 0.16986 0.17407 0.18046 0.18529 0.19585 0.20476 0.21536 0.21839 0.22457 0.23257 0.24461 0.25138 0.25884 0.26325 0.26780 0.27169 0.28241 0.28417 0.28763 0.29862 0.29882 0.30682 0.31141 0.31858 0.32296 0.32511 0.32610 0.33366 0.33871 0.34100 0.34673 0.34842 0.35419 0.35567 0.35807 0.36327 0.36790 0.37291 0.37588 0.37926 0.38582 0.39691 0.40444 0.40876 0.41184 0.41551 0.41920 0.42924 0.43804 0.44611 0.45333 0.46156 0.46765 0.47643 0.48552 0.49352 0.49866 0.50284 0.50843 0.51787 0.52269 0.53711 0.55049 0.56016 0.56428 0.57662 0.57760 0.58350 0.58909 0.59133 0.59540 0.60147 0.60668 0.61583 0.63050 0.65371 0.66349 0.67167 0.67809 0.69037 0.69710 0.70345 0.71371 0.72222 0.73066 0.74000 0.75618 0.75911 0.76958 0.77814 0.78033 0.79216 0.80026 0.81060 0.82184 0.83557 0.84694 0.85292 0.86037 0.86721 0.88057 0.89801 0.92002 0.92759 0.93180 0.93920 0.95893 0.96162 0.97417 0.98317 0.98501 0.99326 1.01061 1.03155 1.04667 1.04989 1.05490 1.07704 1.10088 1.11992 1.14206 1.15720 1.17231 1.20009 1.21557 1.22314 1.25836 1.28689 1.30461 1.32129 1.34357 1.37761 1.40806 1.43109 1.45747 1.57703 1.67256 1.70342 1.71240 1.76488 4.99900 5.03414 5.06921 7.30811 22.20866 22.38215 22.41087 22.47094 22.50064 22.52269 22.53660 22.54500 22.55421 22.56886 22.62619 22.65099 22.66799 22.67230 22.68267 22.72616 22.74003 22.74337 22.78027 41.34238 41.39770 41.43608 41.47549 41.49461 41.51386 41.57055 191.54429 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 39 S O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.984084 -0.260003 -0.379526 -0.407698 -0.564568 -0.242931 -0.503618 -0.499160 0.184998 0.185886 0.128310 0.206027 0.184757 0.207730 -0.356653 0.091678 -0.312783 -0.298616 -0.106402 -0.502682 -0.517097 -0.324533 -0.429142 -0.214892 0.322581 -0.350733 0.154019 0.310165 0.263030 0.261907 0.296223 0.286689 0.275091 0.289950 0.236861 0.260076 0.385799 0.369345 0.385832 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 24 25 26 27 S O O O O O O O C C C C C C C C C C C C C C C C C C C 0.984084 -0.260003 0.006273 -0.038353 -0.178736 -0.242931 -0.503618 -0.499160 0.184998 0.185886 0.128310 0.206027 0.184757 0.207730 -0.046488 0.091678 -0.049753 -0.036709 -0.106402 -0.206459 -0.230408 -0.049443 -0.192281 0.075058 0.322581 -0.090657 0.154019 0.00000 8.74050997e-01 1.95035183e+00 1.04715462e+00 3.53532476e+02 5.60637667e+01 3.95448586e+02 2.65162152e+01 1.12533321e+01 1.68496857e+02 -2.6725 -0.0013 -0.0008 0.0006 2.3234 4.3277 19.5052 22.4693 40.6997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4359 22.4177 40.6966 57.6749 61.5617 83.2257 95.7746 100.2249 145.4568 155.8438 159.1713 174.2024 178.8603 211.2167 236.7250 247.5297 252.0615 272.0423 292.5010 306.3956 311.1723 326.9425 333.6054 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