Gaussian 09 GINC-KIMIK2065 CBGUSER 000227007 EM64L-G09RevD.01 8-Jan-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 300.2510999999998 0 1 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13359.inp" -scrdir="/scratch/" chk=000227007.chk nprocshared=4 mem=3800MB #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 000227007 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 2 3 5 9 8 20 21 6 31 22 17 39 40 11 12 15 16 13 14 22 13 23 14 24 27 28 18 25 19 26 18 19 29 30 32 33 34 35 36 37 38 1.4502 1.4503 1.7031 1.7686 1.4103 1.4494 1.4495 1.4528 1.0271 1.292 1.4102 1.0114 1.0113 1.3949 1.3949 1.3837 1.3838 1.3948 1.3949 1.4544 1.3949 1.0863 1.395 1.0863 1.087 1.0869 1.3949 1.0855 1.3948 1.0856 1.3948 1.395 1.087 1.0871 1.095 1.0958 1.0959 1.0957 1.0958 1.0951 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 8 8 20 1 1 6 5 17 17 39 4 4 11 1 1 15 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 9 9 18 9 9 19 7 7 18 15 15 17 16 16 17 4 4 4 32 32 33 4 4 4 35 35 36 6 6 10 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 3 5 9 5 9 9 20 21 21 6 31 31 22 39 40 40 11 12 12 15 16 16 14 22 22 13 23 23 14 24 24 11 27 27 12 28 28 18 25 25 19 26 26 18 19 19 17 29 29 17 30 30 32 33 34 33 34 34 35 36 37 36 37 37 10 38 38 120.4066 109.2897 106.9828 109.0146 107.9242 101.5577 120.421 120.4212 119.1546 116.1093 120.6452 118.3156 113.0774 120.038 120.0433 119.9186 120.0179 119.9878 119.9943 119.2052 119.1753 121.6195 120.0035 119.9986 119.9979 120.0089 121.8496 118.1377 119.9984 121.8671 118.1301 119.9945 120.8262 119.1791 120.0004 121.6776 118.3216 119.1921 121.9221 118.884 119.1874 121.9033 118.9082 120.0071 119.9946 119.9983 119.9991 119.3094 120.6914 120.0036 119.3015 120.6949 110.7555 111.1572 111.4703 107.4645 109.1376 106.6857 111.1186 111.4974 110.7592 106.6572 107.484 109.1537 121.8323 121.1191 117.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 20 20 21 21 8 8 8 21 21 21 8 8 8 20 20 20 1 31 5 5 39 39 40 40 4 4 12 12 4 4 11 11 1 1 16 16 1 1 15 15 14 14 22 22 13 13 22 22 13 13 14 14 8 8 23 23 8 8 24 24 9 9 25 25 9 9 26 26 7 7 19 19 7 7 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 6 6 22 22 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 22 22 22 22 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 31 6 31 6 31 15 16 15 16 15 16 11 12 11 12 32 33 34 32 33 34 35 36 37 35 36 37 22 22 10 38 18 19 18 19 13 23 13 23 14 24 14 24 18 25 18 25 19 26 19 26 11 27 11 27 12 28 12 28 6 38 6 38 10 27 10 27 10 28 10 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 173.911 19.1761 -52.633 152.6321 61.116 -93.6189 -24.5227 155.4707 -155.4416 24.5518 89.9973 -90.0093 30.0137 -149.9292 -150.6379 29.4192 -79.4425 161.1636 42.2789 101.201 -18.1929 -137.0776 160.9938 42.1527 -79.6106 -19.6496 -138.4908 99.746 178.3785 -26.2735 179.4664 -0.4248 -0.0864 179.942 -179.9367 0.0917 -179.928 0.7917 0.0149 -179.2654 179.941 0.7224 -0.0019 -179.2205 179.9839 -0.5147 -0.0093 179.492 -179.9838 0.3845 0.0095 -179.6223 0.0043 179.8547 179.9486 -0.201 0.0087 179.7885 -179.9356 -0.1558 -179.9177 -0.0223 0.0266 179.922 -0.0161 -179.869 179.2906 -0.5622 -0.0099 -179.797 179.2376 -0.5495 0.0091 179.8942 -179.5075 0.3775 -0.0095 -179.9149 179.6334 -0.272 -179.9809 0.1357 -0.0093 -179.8927 179.981 -0.1149 0.0095 179.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 75206 LenC2= 12002 LenP2D= 36902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00151 0.00549 0.00711 0.01083 0.01161 0.01339 0.01553 0.01556 0.01637 0.01739 0.01854 0.01910 0.01975 0.01999 0.02143 0.02152 0.02156 0.02157 0.02158 0.02160 0.02161 0.02171 0.02180 0.02187 0.02205 0.02233 0.02244 0.02298 0.02402 0.03521 0.05772 0.07284 0.07296 0.07518 0.07585 0.09966 0.10464 0.11736 0.12755 0.15381 0.15816 0.15967 0.15975 0.15988 0.15998 0.16000 0.16001 0.16001 0.16005 0.16015 0.16022 0.16047 0.16101 0.16153 0.16264 0.16884 0.17438 0.18576 0.21311 0.21811 0.22000 0.22011 0.22551 0.22976 0.23182 0.24148 0.24278 0.24812 0.24992 0.25003 0.25031 0.25208 0.29521 0.33122 0.33474 0.34118 0.34140 0.34160 0.34234 0.34435 0.34705 0.35154 0.35165 0.35173 0.35178 0.35330 0.35341 0.35400 0.36016 0.37794 0.38914 0.39634 0.40907 0.42115 0.42483 0.42551 0.42772 0.43136 0.43512 0.45486 0.45747 0.45754 0.46051 0.46473 0.46496 0.46892 0.47121 0.47819 0.48320 0.48748 0.52239 0.70584 0.93225 RFO step: Lambda=-1.58756666D-08. 1 2 0.00105251 0.00000041 0.00000020 0.00000003 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 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 3.08308 3.08394 3.76054 3.50502 2.63802 2.77590 2.77660 2.60014 1.99080 2.50783 2.62734 1.91980 1.91981 2.70839 2.71573 2.65871 2.65773 2.69079 2.69589 2.75212 2.65140 2.06598 2.64394 2.06653 2.07439 2.06919 2.65446 2.06840 2.65530 2.06829 2.70101 2.69980 2.07137 2.07147 2.09544 2.08078 2.09569 2.08091 2.09517 2.09539 2.09774 2.12599 1.77115 1.91657 1.95587 1.88836 1.77242 2.09583 2.09844 2.08890 1.94228 1.79612 2.04248 2.08613 2.11070 2.11032 2.06215 2.11642 2.11434 2.05243 2.07036 2.06950 2.14321 2.05357 2.09360 2.13599 2.10630 2.10126 2.07562 2.11297 2.09655 2.07366 2.12367 2.08250 2.07701 2.11739 2.06368 2.10211 2.06830 2.09820 2.11653 2.06795 2.09468 2.12040 2.10095 2.10211 2.08011 2.10316 2.08974 2.09029 2.10361 2.09041 2.08917 1.95015 1.91032 1.95108 1.88270 1.88390 1.88321 1.90953 1.95089 1.95112 1.88281 1.88272 1.88427 2.13045 2.11279 2.03923 -2.97608 -0.77473 -0.68089 1.52046 1.33078 -2.75105 -0.44432 2.68165 -2.80202 0.32396 1.42023 -1.73699 0.00030 -3.13876 3.13876 -0.00031 -1.05084 -3.13506 1.06267 2.09388 0.00965 -2.07580 3.14144 1.05714 -1.05741 -0.00328 -2.08758 2.08106 2.47737 0.41967 3.05396 -0.04581 0.00087 -3.13503 3.13558 -0.00032 -3.14153 0.00010 -0.00237 3.13925 -3.14114 0.00130 0.00289 -3.13785 3.12278 -0.00037 -0.00250 -3.12564 -3.12213 0.00059 0.00315 3.12587 0.00951 -3.13570 -3.12521 0.01277 -0.00896 3.13214 3.12558 -0.01650 -3.13822 -0.03678 0.01058 3.11202 -0.00395 3.14125 3.13761 -0.00037 0.00289 -3.13820 -3.13954 0.00255 0.00434 -3.13641 3.12729 -0.01347 -0.00566 3.13704 -3.12809 0.01461 3.14034 -0.00209 -0.00688 3.13388 -3.13966 0.00082 0.00755 -3.13515 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 3.08312 3.08401 3.76054 3.50522 2.63808 2.77586 2.77656 2.60012 1.99074 2.50780 2.62736 1.91980 1.91980 2.70838 2.71572 2.65869 2.65769 2.69077 2.69587 2.75217 2.65142 2.06598 2.64396 2.06653 2.07439 2.06919 2.65448 2.06840 2.65533 2.06829 2.70100 2.69979 2.07137 2.07146 2.09544 2.08078 2.09570 2.08091 2.09518 2.09541 2.09772 2.12593 1.77113 1.91665 1.95600 1.88834 1.77228 2.09581 2.09837 2.08900 1.94229 1.79627 2.04266 2.08617 2.11068 2.11030 2.06219 2.11645 2.11431 2.05242 2.07033 2.06947 2.14327 2.05357 2.09360 2.13599 2.10630 2.10131 2.07557 2.11298 2.09658 2.07363 2.12367 2.08252 2.07700 2.11740 2.06370 2.10209 2.06826 2.09827 2.11650 2.06793 2.09469 2.12040 2.10094 2.10211 2.08012 2.10316 2.08972 2.09031 2.10360 2.09040 2.08919 1.95015 1.91032 1.95111 1.88265 1.88390 1.88323 1.90953 1.95088 1.95115 1.88282 1.88270 1.88425 2.13044 2.11282 2.03922 -2.97634 -0.77466 -0.68115 1.52052 1.33048 -2.75103 -0.44491 2.68100 -2.80258 0.32333 1.41959 -1.73769 0.00045 -3.13858 3.13852 -0.00051 -1.05080 -3.13497 1.06272 2.09430 0.01013 -2.07537 3.14159 1.05728 -1.05725 -0.00352 -2.08783 2.08083 2.47807 0.42004 3.05420 -0.04574 0.00092 -3.13501 3.13557 -0.00035 -3.14154 0.00009 -0.00242 3.13921 -3.14114 0.00125 0.00292 -3.13787 3.12273 -0.00044 -0.00247 -3.12565 -3.12206 0.00070 0.00315 3.12592 0.00947 -3.13570 -3.12524 0.01277 -0.00894 3.13216 3.12559 -0.01650 -3.13800 -0.03638 0.01082 3.11243 -0.00390 3.14127 3.13766 -0.00036 0.00287 -3.13822 -3.13951 0.00258 0.00430 -3.13645 3.12728 -0.01348 -0.00567 3.13703 -3.12814 0.01456 3.14035 -0.00208 -0.00684 3.13392 -3.13966 0.00083 0.00754 -3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.003722 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211542e-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 R40 R41 1 1 1 1 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 2 3 5 9 8 20 21 6 31 22 17 39 40 11 12 15 16 13 14 22 13 23 14 24 27 28 18 25 19 26 18 19 29 30 32 33 34 35 36 37 38 1.6315 1.632 1.99 1.8548 1.396 1.4689 1.4693 1.3759 1.0535 1.3271 1.3903 1.0159 1.0159 1.4332 1.4371 1.4069 1.4064 1.4239 1.4266 1.4564 1.4031 1.0933 1.3991 1.0936 1.0977 1.095 1.4047 1.0946 1.4051 1.0945 1.4293 1.4287 1.0961 1.0962 1.1089 1.1011 1.109 1.1012 1.1087 1.1088 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 8 8 20 1 1 6 5 17 17 39 4 4 11 1 1 15 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 9 9 18 9 9 19 7 7 18 15 15 17 16 16 17 4 4 4 32 32 33 4 4 4 35 35 36 6 6 10 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 3 5 9 5 9 9 20 21 21 6 31 31 22 39 40 40 11 12 12 15 16 16 14 22 22 13 23 23 14 24 24 11 27 27 12 28 28 18 25 25 19 26 26 18 19 19 17 29 29 17 30 30 32 33 34 33 34 34 35 36 37 36 37 37 10 38 38 121.8105 101.4793 109.8115 112.0631 108.1949 101.552 120.0825 120.2319 119.6853 111.2845 102.9103 117.0256 119.5266 120.934 120.9123 118.1526 121.2618 121.1426 117.5955 118.6226 118.5738 122.7971 117.6611 119.9546 122.383 120.682 120.3935 118.9245 121.0643 120.1237 118.812 121.6771 119.3186 119.004 121.3177 118.24 120.4423 118.5049 120.2179 121.2685 118.485 120.016 121.4899 120.3759 120.4421 119.1813 120.5022 119.7332 119.7646 120.528 119.7714 119.7005 111.7353 109.4534 111.7885 107.8707 107.9397 107.9 109.4079 111.7776 111.7912 107.8768 107.8719 107.9608 122.066 121.0537 116.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 5 5 20 20 21 21 8 8 8 21 21 21 8 8 8 20 20 20 1 31 5 5 39 39 40 40 4 4 12 12 4 4 11 11 1 1 16 16 1 1 15 15 14 14 22 22 13 13 22 22 13 13 14 14 8 8 23 23 8 8 24 24 9 9 25 25 9 9 26 26 7 7 19 19 7 7 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 6 6 22 22 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 22 22 22 22 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 31 6 31 6 31 15 16 15 16 15 16 11 12 11 12 32 33 34 32 33 34 35 36 37 35 36 37 22 22 10 38 18 19 18 19 13 23 13 23 14 24 14 24 18 25 18 25 19 26 19 26 11 27 11 27 12 28 12 28 6 38 6 38 10 27 10 27 10 28 10 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 -170.517 -44.3886 -39.0124 87.116 76.248 -157.6237 -25.4577 153.6475 -160.5438 18.5613 81.3729 -99.522 0.0174 -179.8379 179.8375 -0.0179 -60.2086 -179.6259 60.8867 119.9704 0.5531 -118.9344 179.9911 60.5695 -60.5849 -0.1881 -119.6097 119.2359 141.9427 24.0453 174.9789 -2.6246 0.0498 -179.6242 179.6554 -0.0185 -179.9962 0.0055 -0.1359 179.8658 -179.9739 0.0748 0.1656 -179.7857 178.9221 -0.0209 -0.143 -179.086 -178.8849 0.0339 0.1807 179.0994 0.545 -179.6621 -179.0614 0.7314 -0.5135 179.4584 179.0827 -0.9454 -179.8065 -2.1073 0.6063 178.3055 -0.2262 179.9803 179.7721 -0.0214 0.1654 -179.8058 -179.8826 0.1462 0.2489 -179.7033 179.1804 -0.7718 -0.3244 179.739 -179.2265 0.8369 179.928 -0.1198 -0.394 179.5582 -179.8895 0.0471 0.4327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2510999999998 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0.51474 0.21196 0.51288 0.20792 0.52034 0.24877 0.51630 0.21844 0.51838 0.24915 0.51835 0.24929 0.48513 0.19429 0.51853 0.25611 0.51556 0.25548 0.51507 0.24196 0.51557 0.25547 0.51487 0.23867 0.51859 0.25742 0.51576 0.27983 0.49724 0.19649 0.49715 0.19578 5.7174 7.5663 -4.0875 10.3269 -117.6917 -127.2812 -132.4576 -22.3119 14.0668 13.0895 8.1184 -1.4710 -6.6474 -22.3119 14.0668 13.0895 286.7101 144.0484 -27.3407 -0.7931 178.2750 -61.5748 22.0860 23.5262 -32.7229 15.6386 -10465.2985 -2247.6811 -830.2046 -333.8135 275.1757 -626.6459 28.0422 84.1433 40.1218 -2237.2601 -1927.7380 -530.0092 -24.8154 89.3010 -115.5645 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 0 300.2510999999998 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631496 0.000000 1.631953 2.851656 0.000000 9.095724 10.495737 8.713585 0.000000 1.989994 2.813205 3.010498 7.895721 0.000000 2.800202 4.020352 3.247019 6.552267 1.375935 0.000000 6.046564 6.769651 6.732059 11.113507 6.751350 6.866635 0.000000 7.768584 9.133803 7.463857 1.395979 6.513511 5.180944 10.156433 0.000000 1.854778 2.855382 2.827326 9.337828 2.979693 3.467416 4.191929 8.091150 0.000000 5.140294 6.365504 5.121726 4.278182 3.690488 2.436037 8.564471 2.882208 5.733254 0.000000 7.570998 8.769905 7.370045 2.465653 6.112634 4.902221 10.657306 1.433220 8.158260 2.468667 0.000000 6.761671 8.224806 6.461503 2.467606 5.697133 4.324152 8.783709 1.437104 6.883960 2.463261 2.455115 0.000000 6.382679 7.481218 6.317080 3.743970 4.826858 3.716094 9.944212 2.464732 7.112536 1.423904 1.403060 2.815665 0.000000 5.411301 6.844347 5.242228 3.745378 4.299492 2.926083 7.922584 2.469370 5.622485 1.426602 2.823863 1.399111 2.439009 0.000000 2.814213 3.155157 4.095234 10.296535 3.629459 4.345909 3.728654 9.045044 1.406930 6.641294 9.066456 7.860638 7.983378 6.597890 0.000000 2.813094 4.094876 3.085793 8.851088 3.832064 3.840965 3.729325 7.715727 1.406408 5.739760 8.020233 6.391901 7.159884 5.292292 2.470029 0.000000 4.656261 5.425843 5.389336 10.370846 5.432312 5.621389 1.390326 9.313698 2.801603 7.484663 9.699207 7.960819 8.886065 6.966318 2.460526 2.460670 0.000000 4.121801 4.533737 5.219163 10.777825 4.842827 5.351324 2.446567 9.613383 2.416378 7.459963 9.794807 8.350813 8.826218 7.207384 1.404680 2.839577 1.429313 0.000000 4.121224 5.230133 4.472951 9.410452 4.996655 4.951521 2.446817 8.378311 2.416062 6.672509 8.838156 6.989763 8.091371 6.038532 2.839124 1.405126 1.428670 2.464813 0.000000 10.185411 11.500346 9.813326 1.468946 8.864684 7.574597 12.501675 2.482395 10.572384 5.175125 2.876418 3.811028 4.279462 4.951585 11.512831 10.178857 11.730909 12.059850 10.797271 0.000000 9.580260 11.078051 9.128813 1.469315 8.575663 7.203088 10.892088 2.484581 9.590662 5.174030 3.809835 2.879278 4.948992 4.278318 10.557939 8.908391 10.290033 10.879846 9.291957 2.540564 0.000000 3.964700 5.025075 4.211719 5.734192 2.335409 1.327084 8.073629 4.338243 4.793536 1.456361 3.790864 3.806345 2.493865 2.526195 5.629271 5.112127 6.876305 6.619148 6.186956 6.590163 6.601270 0.000000 8.500242 9.620229 8.296315 2.722316 6.982548 5.845290 11.725237 2.198832 9.176730 3.447196 1.093271 3.456424 2.155830 3.916917 10.062901 9.087314 10.765875 10.821088 9.923110 2.528816 4.185854 4.649197 0.000000 7.187182 8.725449 6.819179 2.719304 6.330349 4.970677 8.521452 2.199678 7.079374 3.443173 3.454340 1.093562 3.909061 2.151309 8.059798 6.388163 7.825991 8.394496 6.809963 4.182460 2.526520 4.675756 4.376218 0.000000 2.926952 2.716656 4.424904 10.814141 3.580453 4.572727 4.625952 9.512208 2.174302 6.937467 9.377772 8.425364 8.199219 7.103804 1.094552 3.453194 3.460737 2.183401 3.933308 11.952986 11.197267 5.772679 10.319359 8.738179 0.000000 2.921559 4.396537 2.611057 8.263288 3.930966 3.690814 4.628714 7.162492 2.171624 5.337165 7.516254 5.846328 6.728931 4.812739 3.451791 1.094494 3.462101 3.933627 2.186077 9.591179 8.302441 4.851127 8.580148 5.822193 4.340729 0.000000 6.570480 7.470177 6.599856 4.623217 4.907317 4.030335 10.571101 3.452340 7.497594 2.182483 2.160354 3.913371 1.097720 3.437319 8.299312 7.726269 9.456411 9.245264 8.736370 4.903253 5.922408 2.705849 2.464081 5.006779 8.375629 7.346676 0.000000 4.752581 6.269947 4.614020 4.634516 3.915854 2.602302 6.878434 3.463543 4.718133 2.170806 3.918740 2.169996 3.426946 1.094968 5.718965 4.262769 5.924580 6.250855 4.957325 5.931764 4.917600 2.737636 5.011686 2.480967 6.329633 3.808477 4.336875 0.000000 4.982486 5.133388 6.197223 11.624582 5.584646 6.192522 2.687979 10.463252 3.413389 8.293402 10.607582 9.232554 9.620907 8.095736 2.168381 3.935690 2.190881 1.096122 3.458914 12.882960 11.738382 7.416222 11.610712 9.287845 2.516525 5.029713 9.990570 7.175388 0.000000 4.982218 6.197128 5.059865 9.285567 5.819900 5.572310 2.687548 8.373147 3.413368 7.004563 8.996600 6.946052 8.398566 6.173372 3.935288 2.169235 2.189649 3.458632 1.096172 10.716307 9.002190 6.722738 10.089815 6.601493 5.029456 2.521230 9.143231 5.079390 4.366081 0.000000 2.450857 2.786952 3.352911 8.279900 1.053486 2.078540 7.710059 6.884892 3.814585 4.006337 6.282908 6.244203 4.918349 4.875793 4.381025 4.758262 6.376342 5.676292 5.972146 9.119334 9.093967 2.555030 7.042366 6.985770 4.122810 4.798597 4.772244 4.672248 6.346287 6.810541 0.000000 10.148853 11.415780 9.676053 2.143304 8.867882 7.618061 12.956586 2.817187 10.715774 5.214592 2.862808 4.178184 4.193827 5.175421 11.721111 10.373803 12.098233 12.374743 11.110573 1.108857 3.286585 6.563394 2.320501 4.675028 12.118712 9.721672 4.678817 6.193041 13.232183 11.067556 9.018502 0.000000 11.131797 12.490026 10.709720 2.108928 9.869967 8.556013 13.148744 3.387254 11.438167 6.190947 3.961362 4.576485 5.363136 5.828160 12.386866 10.956378 12.450930 12.864797 11.497741 1.101101 2.574385 7.624883 3.616752 4.731382 12.876419 10.348412 6.004334 6.742077 13.690669 11.332503 10.164503 1.786432 0.000000 10.346841 11.582715 10.137501 2.144064 8.864254 7.632042 12.658289 2.822614 10.735634 5.224513 2.872845 4.180767 4.203905 5.180346 11.576467 10.451982 11.891218 12.127318 11.062135 1.108992 3.280952 6.579040 2.332849 4.673796 11.946696 9.957914 4.689889 6.195649 12.886656 11.058844 9.079517 1.793592 1.786875 0.000000 10.672267 12.166143 10.190905 2.108727 9.653268 8.282453 11.886087 3.388318 10.687807 6.190010 4.574341 3.964117 5.826065 5.362247 11.650914 9.985388 11.331109 11.948881 10.335839 2.573688 1.101169 7.632808 4.733960 3.614785 12.292723 9.368256 6.730744 6.018760 12.797010 10.003776 10.145471 3.351003 2.130705 3.343024 0.000000 9.239038 10.783965 8.630233 2.144043 8.441207 7.068829 10.590795 2.822951 9.251056 5.217494 4.179690 2.871011 5.175412 4.196934 10.308054 8.470768 9.971849 10.636026 8.871667 3.284718 1.108719 6.584661 4.679095 2.325762 11.002302 7.771758 6.187754 4.700157 11.551848 8.512775 8.985367 3.765348 3.346500 4.165284 1.786445 0.000000 9.449781 10.953300 9.139103 2.144299 8.429683 7.076661 10.223477 2.823317 9.269515 5.219480 4.178545 2.871646 5.174568 4.197718 10.138550 8.563600 9.718055 10.343761 8.809781 3.282677 1.108835 6.591847 4.677049 2.325693 10.806743 8.062896 6.186218 4.699761 11.150902 8.501976 9.037953 4.167064 3.348351 3.755317 1.786483 1.793593 0.000000 4.348426 5.097533 4.705722 6.299064 2.590004 2.124445 8.888730 4.926719 5.424207 2.193876 4.081242 4.656570 2.679896 3.496454 6.142314 5.945901 7.659078 7.233980 7.068998 6.956674 7.322911 1.110078 4.741000 5.610864 6.096366 5.741009 2.419321 3.832515 7.953322 7.686038 2.360329 6.829048 8.034491 6.838918 8.302811 7.379330 7.378980 0.000000 6.626127 7.164421 7.465987 11.876966 7.269652 7.497918 1.015916 10.907170 4.793784 9.250749 11.357819 9.565500 10.609199 8.681665 4.056431 4.556979 2.101722 2.660024 3.372507 13.240699 11.685519 8.697135 12.408471 9.337600 4.786431 5.523279 11.187373 7.668337 2.467494 3.700897 8.188299 13.720418 13.899053 13.335997 12.674057 11.441456 10.976967 9.447959 0.000000 6.626221 7.492863 7.115621 11.024494 7.343116 7.301248 1.015918 10.161285 4.793974 8.815199 10.788641 8.759743 10.186501 8.026391 4.556508 4.057413 2.101506 3.372384 2.660573 12.446138 10.672299 8.469261 11.865802 8.375712 5.521045 4.790276 10.894398 6.967874 3.701345 2.467343 8.336028 12.932675 13.024172 12.664072 11.627928 10.323069 9.985639 9.359378 1.743014 0.000000 0.4117616 0.0986103 0.0846904 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 75206 LenC2= 11651 LenP2D= 35554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1347.65558444747 -1347.54079189361 0.114792553858 -1348.03896242432 -0.498170530709 -1348.15954822228 -0.120585797961 -1348.28152131885 -0.121973096568 -1348.30719276226 -0.025671443410 -1348.31015753472 -0.002964772469 -1348.31083657820 -0.000679043472 -1348.31089393930 -0.000057361106 -1348.31090032593 -0.000006386623 -1348.31086057220 0.000039753722 -1348.31086352686 -0.000002954660 -1348.31086201452 0.000001512341 -1348.31086406651 -0.000002051987 -1348.31086410332 -0.000000036807 -1348.31086410430 -0.000000000982 -1348.31086410448 -0.000000000185 -1348.31086410443 0.000000000055 -1348.31086410449 -0.000000000065 -1348.31086410 19 1.344836693886e+03 -6.862059327028e+03 2.318435142626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 498073600 MDV= 497929315 LenX= 497929315 LenY= 497859178 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. 2.24938603e+00 2.97681524e+00 -1.60814756e+00 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056194922 0.095789388 -0.050687881 -0.125498718 -0.099098961 -0.083945938 0.038483470 -0.024418143 0.167147423 -0.007488709 -0.003832270 -0.001509010 0.061300103 0.000877030 -0.019455649 -0.047823108 -0.013614608 0.008048052 0.002684751 -0.016065165 0.002484098 0.037837380 0.018211696 0.005550201 -0.003126941 0.016841402 0.000001487 -0.025017394 -0.011421846 -0.002859088 -0.002326603 -0.013685964 -0.019813826 -0.021029435 0.000685309 0.014731348 0.010870209 -0.000932231 -0.007357981 0.008379168 0.015928028 0.015644791 -0.008777042 0.004705696 -0.015146717 0.008777376 0.012568303 0.011511018 -0.006744826 0.041817946 -0.006615914 -0.007959463 -0.011312099 -0.012733970 0.010029941 -0.003677025 0.014621869 0.003908218 -0.003046907 -0.001410721 -0.000741082 0.004494410 0.002076213 0.019370526 -0.007749529 -0.017781192 0.006024392 0.000719003 -0.001240650 0.003375250 0.004123263 0.003153129 -0.002768535 -0.006867671 -0.001118551 0.001782210 -0.005584001 0.003991131 -0.001818045 -0.005094910 -0.004098068 -0.006816107 -0.002000542 -0.000268189 -0.003353397 0.002736690 -0.004320843 0.001795546 0.004847124 0.002984137 -0.004840603 -0.004239522 0.000385192 0.008013581 -0.006897453 -0.006660997 0.002301546 0.003636267 0.003643757 -0.003686056 -0.000327742 -0.006004992 0.005250936 0.000229215 -0.002119985 -0.003897915 -0.003547520 0.004401811 -0.003281119 0.009558229 0.007542090 0.001924020 -0.001359178 -0.001697579 -0.001694418 0.003106864 -0.002018307 0.000385969 0.003897425 0.000948300 0.167147423 0.028036185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1348.39764323633 -1348.39765926211 -0.000016025779 -1348.39765823711 0.000001025005 -1348.39765933517 -0.000001098060 -1348.39765939227 -0.000000057106 -1348.39765940442 -0.000000012150 -1348.39765940655 -0.000000002127 -1348.39765940682 -0.000000000276 -1348.39765940681 0.000000000019 -1348.39765941 9 1.342705054862e+03 -6.723260557242e+03 2.250896488239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 498073600 MDV= 497929315 LenX= 497929315 LenY= 497859178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.272007 -18.750848 -18.748732 -14.045099 -14.033755 -14.026091 -14.025257 -9.969780 -9.951235 -9.938636 -9.938592 -9.938122 -9.934854 -9.923525 -9.922846 -9.915689 -9.915298 -9.906734 -9.906325 -9.901413 -9.901303 -9.900483 -7.863803 -5.883859 -5.881823 -5.880717 -0.954576 -0.911838 -0.876580 -0.861455 -0.858561 -0.783195 -0.774460 -0.733589 -0.694432 -0.691979 -0.684780 -0.677709 -0.662464 -0.622212 -0.607854 -0.574301 -0.558561 -0.548720 -0.539661 -0.515833 -0.491711 -0.489482 -0.483046 -0.467556 -0.457005 -0.442077 -0.428236 -0.423395 -0.412303 -0.409688 -0.404283 -0.401255 -0.389763 -0.377414 -0.374518 -0.373823 -0.373599 -0.362946 -0.358221 -0.355987 -0.348206 -0.346456 -0.330909 -0.320929 -0.318274 -0.295496 -0.291183 -0.267213 -0.253023 -0.239412 -0.234257 -0.225978 -0.225052 -0.223042 -0.214124 -0.204718 -0.191135 -0.160542 -0.095906 -0.054554 -0.052747 -0.047338 -0.033347 -0.003036 0.016610 0.025704 0.033163 0.048818 0.061844 0.074136 0.079832 0.087270 0.092539 0.095982 0.097016 0.104484 0.109569 0.115506 0.126979 0.132929 0.133523 0.141037 0.148538 0.149771 0.156481 0.160070 0.168047 0.174240 0.176365 0.189035 0.202545 0.207985 0.211257 0.214782 0.220389 0.229337 0.237249 0.252366 0.267682 0.270034 0.273213 0.280402 0.298173 0.299057 0.310109 0.314759 0.318235 0.319902 0.325534 0.330651 0.331599 0.338892 0.343144 0.344647 0.345026 0.352000 0.366587 0.368851 0.374406 0.380287 0.386486 0.388996 0.391088 0.396636 0.400527 0.402814 0.409173 0.413999 0.415412 0.423859 0.429153 0.432379 0.435617 0.442235 0.446843 0.454809 0.457884 0.469425 0.478600 0.492254 0.499927 0.506142 0.514702 0.515947 0.550435 0.568107 0.574243 0.577002 0.610498 0.616787 0.618649 0.621012 0.631318 0.642750 0.646757 0.657963 0.661903 0.667508 0.675122 0.701725 0.704617 0.717709 0.735857 0.742677 0.753019 0.780298 0.785735 0.795958 0.809045 0.828095 0.834091 0.846014 0.857669 0.891252 0.897805 0.906513 0.924760 0.927344 0.950952 0.961408 0.969736 0.989281 0.995994 1.008389 1.014643 1.024372 1.040210 1.046479 1.046718 1.051330 1.079298 1.091261 1.098912 1.116051 1.123092 1.124390 1.166234 1.187565 1.202788 1.219228 1.248686 1.301560 1.307140 1.352781 1.379179 1.385789 1.436967 1.460141 1.469696 1.504469 1.545084 1.585958 5.088658 5.104143 5.150916 7.405269 22.265459 22.287065 22.517201 22.524575 22.538321 22.561051 22.564396 22.577733 22.602837 22.618799 22.671440 22.695466 22.748900 22.765362 22.789137 31.402021 31.476173 31.525449 31.542708 41.447715 41.457449 191.646078 121.097936 29.118981 29.119121 22.048029 22.047399 22.046774 22.046874 15.958127 15.957383 15.957706 15.957953 15.953219 15.954393 15.954911 15.954969 15.955120 15.955194 15.954680 15.954555 15.954437 15.954822 15.954334 18.406152 17.468195 17.474210 17.476660 2.507663 2.143453 1.831990 2.855134 1.852370 1.624232 1.562193 1.896630 1.901617 1.617606 1.490580 1.728583 1.569371 2.037296 1.968058 1.417039 1.642649 1.533184 1.817383 1.518186 1.251913 1.390199 1.163329 1.448402 1.653554 1.645288 1.730579 1.004394 1.685351 1.586500 1.322028 1.197181 1.248119 1.194170 2.043371 1.802405 0.999518 1.296345 1.609976 1.214470 1.185724 1.299523 1.526214 1.244791 1.385287 1.395526 1.292409 1.376299 2.008819 1.193285 2.156265 2.239164 1.138828 2.217657 2.054125 1.653628 1.555618 1.744925 2.745825 2.014781 2.266959 1.404500 1.399522 2.502145 1.838299 2.440855 2.909396 1.448856 1.453184 1.190306 1.305073 1.207217 1.193381 1.416207 1.552832 1.354895 1.421893 1.641588 1.312812 1.241772 0.766965 1.449071 1.439086 1.308393 1.218341 1.438264 1.610067 1.599741 1.404467 1.337650 1.484980 1.570556 1.207711 1.250939 1.159135 1.306513 1.626357 1.488563 1.256501 1.339522 1.404136 1.656183 1.286483 1.376974 2.058694 1.501817 1.063444 1.712353 1.441051 1.606889 1.687719 1.990991 1.510904 2.019028 1.470002 1.740629 2.097199 1.506123 1.677118 1.464386 2.317558 2.317638 2.404738 1.710728 1.753713 1.720475 1.773072 1.849405 1.624892 1.987343 2.176700 1.760846 1.995784 2.201150 2.398018 2.319525 2.189907 2.441360 1.998738 1.991658 1.861568 2.010993 1.984253 2.157015 2.397227 2.396509 2.343270 2.523250 2.715426 2.683222 2.800810 2.485325 3.109016 2.105833 2.358096 2.336726 2.296055 1.983724 2.312013 2.339735 2.476553 2.423165 2.367334 2.460333 2.463317 2.479891 2.748167 2.453974 2.726451 2.652549 3.044950 2.618393 2.608863 3.130416 2.922046 2.864479 2.768154 2.858046 2.912716 2.905921 2.922235 2.869810 3.007210 2.836416 2.839713 3.047868 2.957449 2.677638 2.911208 3.084100 3.015631 2.552219 2.813727 2.667187 2.698771 2.683556 2.713736 2.653527 2.779915 2.860248 3.342371 2.695252 2.812022 2.833008 3.059904 3.311139 4.572607 3.345557 3.231110 3.805522 4.011467 4.478843 13.868750 13.826346 13.880400 29.743329 57.409465 57.412636 57.391571 57.409120 57.412314 57.394535 57.406685 57.406395 57.400641 57.393058 57.390325 57.397516 57.399941 57.383876 57.381203 80.091004 80.071003 80.050377 80.069117 105.855095 105.853677 495.387045 1.342705054862D+03 PT13633.500S Mon Jan 8 12:46:28 2018 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 40 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.175513 -0.564828 -0.530382 -0.174182 -0.649398 0.031781 -0.699631 0.469974 -0.147805 0.484463 -0.372092 -0.362133 -0.429076 -0.389855 -0.234302 -0.188304 0.537529 -0.400064 -0.414744 -0.665736 -0.666098 -0.340612 0.240225 0.241245 0.273303 0.279200 0.230892 0.265259 0.232475 0.232358 0.320577 0.225363 0.228957 0.242969 0.228962 0.246464 0.223991 0.204410 0.306265 0.307068 0.00000 -14.02609 -14.02526 -9.96978 -9.95123 -9.93864 -9.93859 -9.93812 -9.93485 -9.92353 -9.92285 -9.91569 -9.91530 -9.90673 -9.90633 -9.90141 -9.90130 -9.90048 -7.86380 -5.88386 -5.88182 -5.88072 -0.95458 -0.91184 -0.87658 -0.86145 -0.85856 -0.78320 -0.77446 -0.73359 -0.69443 -0.69198 -0.68478 -0.67771 -0.66246 -0.62221 -0.60785 -0.57430 -0.55856 -0.54872 -0.53966 -0.51583 -0.49171 -0.48948 -0.48305 -0.46756 -0.45700 -0.44208 -0.42824 -0.42339 -0.41230 -0.40969 -0.40428 -0.40125 -0.38976 -0.37741 -0.37452 -0.37382 -0.37360 -0.36295 -0.35822 -0.35599 -0.34821 -0.34646 -0.33091 -0.32093 -0.31827 -0.29550 -0.29118 -0.26721 -0.25302 -0.23941 -0.23426 -0.22598 -0.22505 -0.22304 -0.21412 -0.20472 -0.19113 -0.16054 -0.09591 -0.05455 -0.05275 -0.04734 -0.03335 -0.00304 0.01661 0.02570 0.03316 0.04882 0.06184 0.07414 0.07983 0.08727 0.09254 0.09598 0.09702 0.10448 0.10957 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22729 0.97871 1.00421 1.15228 0.59336 1.79713 1.79732 1.79563 0.20938 0.20902 0.20903 0.69733 0.70493 0.68471 0.43547 0.46189 0.35884 1.13287 0.85890 0.97973 1.01525 1.01316 1.10340 1.14204 0.39480 0.43890 0.46815 1.13288 0.85889 0.98163 1.01364 1.14528 1.23884 0.86990 0.46750 0.50394 0.31498 1.15908 0.83122 0.80831 0.70217 0.94075 1.01718 1.13613 0.06980 0.16234 0.32265 1.15989 0.83036 0.87548 0.89760 0.92914 1.00321 0.93984 0.18898 0.24407 0.38591 1.15981 0.83025 0.89066 0.76378 0.87487 1.05473 0.95534 -0.04855 0.26094 0.27050 1.15902 0.83141 0.81141 0.75789 1.11447 0.96919 1.07271 0.41041 0.21315 0.34899 1.17443 0.81411 0.76800 0.31633 0.85825 0.87849 0.82568 -0.10319 -0.04115 0.09588 1.17437 0.81398 0.74489 0.58141 0.88813 0.78883 0.92139 0.15734 -0.05334 0.07020 1.17432 0.81403 0.75521 0.39815 0.90296 0.88249 0.83620 -0.16164 -0.14246 0.06583 1.17431 0.81412 0.74539 0.53087 0.93645 0.86839 0.83283 0.11493 0.11651 0.21744 1.17432 0.81409 0.74605 0.53588 0.90177 0.89468 0.83795 -0.00883 0.19229 0.24789 1.17440 0.81400 0.75069 0.57325 0.91902 0.88137 0.80516 0.07269 0.19514 0.22650 1.17439 0.81396 0.75200 0.58218 0.94986 0.86692 0.78907 0.14210 0.12920 0.18593 1.17440 0.81406 0.75719 0.53326 0.81734 0.92649 0.86510 0.12329 0.04866 0.14515 1.17440 0.81405 0.75722 0.53666 0.83657 0.90032 0.87112 0.20335 -0.04793 0.16296 1.17447 0.81412 0.77338 0.30615 0.83327 0.83257 0.88206 0.01673 -0.06116 -0.08480 1.17432 0.81418 0.74585 0.53541 0.86328 0.89699 0.87326 0.22371 0.09761 0.16280 1.17431 0.81417 0.74542 0.53533 0.84843 0.91264 0.87325 0.16978 0.15994 0.15677 1.17426 0.81439 0.73358 0.70621 0.81155 0.93301 0.94158 0.12487 0.19994 0.20652 1.17426 0.81439 0.73358 0.70617 0.96008 0.82465 0.90133 0.23048 0.12293 0.17830 1.17440 0.81407 0.76661 0.51534 0.87824 0.88139 0.83038 0.02915 0.23403 0.24663 0.51796 0.24467 0.51800 0.24566 0.50808 0.21592 0.50708 0.21280 0.51585 0.26360 0.51207 0.22406 0.51371 0.25827 0.51385 0.25914 0.48905 0.23669 0.51051 0.25176 0.51330 0.26849 0.51055 0.25300 0.51329 0.26885 0.51055 0.25087 0.51065 0.25266 0.51295 0.27901 0.49433 0.19300 0.49444 0.19346 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 40 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.942377 -0.547213 -0.527470 -0.149623 -0.454473 -0.012334 -0.688660 0.413174 -0.087197 0.474908 -0.351236 -0.336079 -0.412207 -0.385614 -0.204939 -0.208738 0.513223 -0.387397 -0.390046 -0.645902 -0.646171 -0.370242 0.237366 0.236340 0.275996 0.280123 0.220552 0.263871 0.228012 0.227009 0.274267 0.237729 0.218203 0.236451 0.217865 0.238572 0.236695 0.208043 0.312668 0.312098 0.00000 2.16065186e+00 3.19013187e+00 -4.59486783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4918 8.1085 -1.1679 9.8627 -93.2343 -119.5082 -139.3762 -31.4752 8.3531 14.6696 24.1386 -2.1353 -22.0033 -31.4752 8.3531 14.6696 279.5791 132.5517 23.0363 -21.5307 219.4803 -19.4605 8.2611 18.3777 -0.6927 22.2300 -10635.1197 -2250.7740 -749.7083 -409.3959 403.6690 -442.2278 -89.0378 83.8310 -179.2848 -2191.3558 -2273.2875 -534.8406 -40.0050 23.8374 1.2141 0 -1348.3976594 9.629E-9 1.246E-5 17.9464541,-1.5875262,-16.3589279,-23.4010398,6.2103226,10.9065182 C01 [X(C15H18N4O2S1)] 2.1606519 3.1901319 -0.4594868 @ -0.000015778 0.000015807 -0.000024248 -0.000005187 -0.000019909 -0.000007753 0.000011026 -0.000016370 0.000040174 0.000054051 0.000018524 0.000025367 0.000006443 -0.000034977 -0.000030800 0.000024562 0.000017441 0.000007168 -0.000003482 0.000008651 0.000003491 -0.000026950 -0.000011862 -0.000004642 0.000005634 0.000024672 -0.000000730 0.000021524 0.000010654 0.000005425 0.000009742 0.000012325 0.000003893 0.000018604 0.000003905 -0.000000268 -0.000013638 -0.000001358 -0.000005620 -0.000011306 -0.000010422 -0.000001412 0.000005810 -0.000012448 -0.000002290 -0.000005508 -0.000015863 -0.000000890 0.000000764 -0.000007979 0.000004440 -0.000002010 0.000009007 0.000001287 -0.000003425 0.000006882 0.000001587 -0.000026623 0.000008485 -0.000002881 -0.000014096 -0.000019389 -0.000008409 -0.000032193 -0.000005106 -0.000019364 -0.000003088 0.000000815 -0.000004820 -0.000002462 -0.000000492 0.000004687 -0.000002116 0.000005730 -0.000005092 0.000001719 -0.000002786 -0.000000476 0.000002429 0.000002818 -0.000004023 0.000001741 0.000001725 0.000000985 0.000000505 -0.000000748 -0.000000677 0.000000062 -0.000005824 0.000004192 -0.000006550 0.000017351 -0.000008660 0.000004612 -0.000002083 -0.000000132 0.000002755 -0.000000463 0.000007183 0.000001983 0.000002100 -0.000002038 0.000002296 0.000001313 0.000003875 -0.000004105 -0.000002587 0.000004413 -0.000002708 0.000006802 0.000005519 0.000005732 0.000004923 -0.000000107 -0.000000912 -0.000003800 0.000004483 0.000000142 -0.000005464 0.000007164 300.2510999999998 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227007 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2510999999998 0 1 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14810.inp" -scrdir="/scratch/" chk=000227007-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 000227007 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000140 0.000045 0.080311 0.027262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.2613012672 264 612 264 84 84 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 40 40 40 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 0 300.2510999999998 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631496 0.000000 1.631952 2.851656 0.000000 9.095724 10.495737 8.713585 0.000000 1.989993 2.813205 3.010498 7.895721 0.000000 2.800202 4.020353 3.247020 6.552266 1.375936 0.000000 6.046564 6.769652 6.732060 11.113507 6.751351 6.866636 0.000000 7.768584 9.133804 7.463857 1.395979 6.513512 5.180944 10.156433 0.000000 1.854777 2.855382 2.827327 9.337827 2.979693 3.467416 4.191929 8.091150 0.000000 5.140294 6.365504 5.121727 4.278182 3.690489 2.436037 8.564471 2.882208 5.733254 0.000000 7.570998 8.769906 7.370046 2.465654 6.112635 4.902221 10.657307 1.433221 8.158260 2.468667 0.000000 6.761670 8.224806 6.461503 2.467606 5.697134 4.324151 8.783709 1.437104 6.883960 2.463261 2.455115 0.000000 6.382679 7.481219 6.317081 3.743971 4.826858 3.716094 9.944213 2.464732 7.112535 1.423904 1.403060 2.815665 0.000000 5.411301 6.844348 5.242228 3.745378 4.299493 2.926083 7.922585 2.469370 5.622485 1.426603 2.823863 1.399111 2.439010 0.000000 2.814213 3.155157 4.095234 10.296535 3.629459 4.345909 3.728654 9.045044 1.406930 6.641294 9.066456 7.860638 7.983378 6.597890 0.000000 2.813094 4.094877 3.085793 8.851088 3.832065 3.840965 3.729325 7.715728 1.406408 5.739761 8.020234 6.391901 7.159884 5.292292 2.470029 0.000000 4.656261 5.425843 5.389337 10.370846 5.432312 5.621389 1.390327 9.313698 2.801603 7.484664 9.699208 7.960820 8.886065 6.966318 2.460526 2.460670 0.000000 4.121801 4.533738 5.219163 10.777824 4.842827 5.351324 2.446567 9.613383 2.416378 7.459963 9.794807 8.350813 8.826217 7.207384 1.404680 2.839576 1.429313 0.000000 4.121224 5.230134 4.472952 9.410451 4.996655 4.951521 2.446817 8.378311 2.416062 6.672509 8.838156 6.989762 8.091370 6.038531 2.839125 1.405126 1.428671 2.464813 0.000000 10.185411 11.500346 9.813326 1.468946 8.864684 7.574596 12.501675 2.482395 10.572383 5.175125 2.876418 3.811028 4.279462 4.951584 11.512831 10.178858 11.730909 12.059849 10.797270 0.000000 9.580259 11.078050 9.128813 1.469314 8.575663 7.203087 10.892088 2.484580 9.590662 5.174029 3.809834 2.879278 4.948992 4.278317 10.557938 8.908391 10.290033 10.879845 9.291957 2.540564 0.000000 3.964700 5.025075 4.211719 5.734191 2.335410 1.327084 8.073629 4.338242 4.793536 1.456361 3.790864 3.806345 2.493865 2.526195 5.629271 5.112127 6.876305 6.619148 6.186956 6.590163 6.601269 0.000000 8.500242 9.620230 8.296315 2.722316 6.982548 5.845290 11.725237 2.198832 9.176729 3.447196 1.093270 3.456424 2.155830 3.916917 10.062901 9.087314 10.765875 10.821087 9.923109 2.528815 4.185853 4.649197 0.000000 7.187181 8.725449 6.819179 2.719304 6.330350 4.970677 8.521452 2.199678 7.079374 3.443173 3.454341 1.093562 3.909062 2.151308 8.059798 6.388163 7.825991 8.394496 6.809962 4.182460 2.526520 4.675756 4.376218 0.000000 2.926952 2.716656 4.424904 10.814141 3.580453 4.572727 4.625953 9.512208 2.174302 6.937468 9.377773 8.425364 8.199219 7.103804 1.094552 3.453194 3.460737 2.183401 3.933308 11.952986 11.197267 5.772679 10.319359 8.738179 0.000000 2.921559 4.396538 2.611058 8.263287 3.930966 3.690814 4.628715 7.162491 2.171625 5.337165 7.516255 5.846328 6.728931 4.812739 3.451791 1.094494 3.462101 3.933627 2.186077 9.591179 8.302440 4.851128 8.580148 5.822193 4.340730 0.000000 6.570480 7.470177 6.599857 4.623218 4.907317 4.030335 10.571101 3.452341 7.497593 2.182483 2.160354 3.913372 1.097720 3.437319 8.299311 7.726270 9.456411 9.245264 8.736370 4.903253 5.922408 2.705848 2.464082 5.006780 8.375629 7.346676 0.000000 4.752581 6.269947 4.614020 4.634516 3.915855 2.602302 6.878434 3.463542 4.718133 2.170806 3.918740 2.169996 3.426946 1.094967 5.718965 4.262769 5.924580 6.250855 4.957325 5.931764 4.917599 2.737636 5.011686 2.480967 6.329633 3.808477 4.336876 0.000000 4.982486 5.133389 6.197224 11.624582 5.584647 6.192523 2.687979 10.463253 3.413390 8.293403 10.607583 9.232554 9.620907 8.095736 2.168381 3.935691 2.190881 1.096123 3.458915 12.882960 11.738382 7.416223 11.610712 9.287845 2.516526 5.029713 9.990570 7.175389 0.000000 4.982217 6.197128 5.059865 9.285566 5.819900 5.572310 2.687548 8.373147 3.413369 7.004563 8.996600 6.946052 8.398566 6.173372 3.935288 2.169234 2.189649 3.458632 1.096172 10.716307 9.002189 6.722737 10.089815 6.601493 5.029455 2.521230 9.143231 5.079390 4.366081 0.000000 2.450857 2.786952 3.352911 8.279899 1.053486 2.078541 7.710059 6.884891 3.814585 4.006337 6.282908 6.244202 4.918348 4.875793 4.381025 4.758262 6.376342 5.676292 5.972146 9.119333 9.093966 2.555030 7.042365 6.985769 4.122810 4.798597 4.772243 4.672248 6.346288 6.810541 0.000000 10.148853 11.415781 9.676053 2.143306 8.867883 7.618061 12.956587 2.817187 10.715774 5.214592 2.862808 4.178185 4.193827 5.175421 11.721111 10.373804 12.098234 12.374743 11.110573 1.108857 3.286585 6.563394 2.320501 4.675029 12.118712 9.721672 4.678817 6.193041 13.232184 11.067557 9.018501 0.000000 11.131797 12.490026 10.709720 2.108929 9.869967 8.556012 13.148744 3.387254 11.438166 6.190946 3.961362 4.576485 5.363136 5.828159 12.386866 10.956378 12.450930 12.864796 11.497740 1.101101 2.574385 7.624883 3.616752 4.731382 12.876418 10.348412 6.004335 6.742077 13.690669 11.332502 10.164503 1.786433 0.000000 10.346840 11.582715 10.137502 2.144064 8.864254 7.632042 12.658290 2.822614 10.735634 5.224513 2.872846 4.180768 4.203905 5.180346 11.576467 10.451982 11.891219 12.127317 11.062135 1.108992 3.280952 6.579040 2.332849 4.673797 11.946696 9.957914 4.689889 6.195649 12.886656 11.058844 9.079516 1.793592 1.786874 0.000000 10.672267 12.166144 10.190906 2.108727 9.653268 8.282453 11.886088 3.388319 10.687808 6.190009 4.574342 3.964118 5.826066 5.362246 11.650914 9.985389 11.331110 11.948881 10.335839 2.573688 1.101170 7.632808 4.733960 3.614785 12.292723 9.368257 6.730745 6.018760 12.797010 10.003776 10.145471 3.351004 2.130705 3.343023 0.000000 9.239039 10.783965 8.630233 2.144043 8.441208 7.068828 10.590796 2.822951 9.251056 5.217494 4.179690 2.871012 5.175412 4.196934 10.308054 8.470769 9.971850 10.636026 8.871667 3.284718 1.108718 6.584661 4.679095 2.325762 11.002303 7.771758 6.187755 4.700157 11.551849 8.512776 8.985367 3.765348 3.346499 4.165284 1.786445 0.000000 9.449781 10.953301 9.139103 2.144299 8.429684 7.076661 10.223477 2.823317 9.269515 5.219480 4.178546 2.871647 5.174568 4.197717 10.138550 8.563600 9.718056 10.343761 8.809781 3.282677 1.108835 6.591847 4.677049 2.325693 10.806743 8.062896 6.186219 4.699761 11.150903 8.501976 9.037953 4.167064 3.348351 3.755317 1.786483 1.793592 0.000000 4.348426 5.097533 4.705723 6.299065 2.590004 2.124446 8.888730 4.926720 5.424207 2.193877 4.081243 4.656570 2.679896 3.496455 6.142314 5.945902 7.659078 7.233979 7.068998 6.956675 7.322911 1.110079 4.741000 5.610864 6.096365 5.741009 2.419321 3.832515 7.953322 7.686038 2.360328 6.829048 8.034491 6.838918 8.302812 7.379331 7.378981 0.000000 6.626127 7.164421 7.465988 11.876966 7.269652 7.497918 1.015916 10.907170 4.793784 9.250749 11.357819 9.565499 10.609199 8.681665 4.056432 4.556979 2.101722 2.660024 3.372507 13.240699 11.685519 8.697135 12.408471 9.337599 4.786431 5.523279 11.187373 7.668337 2.467493 3.700897 8.188299 13.720418 13.899053 13.335997 12.674057 11.441456 10.976967 9.447959 0.000000 6.626220 7.492863 7.115621 11.024494 7.343117 7.301248 1.015918 10.161285 4.793974 8.815199 10.788642 8.759743 10.186501 8.026391 4.556508 4.057413 2.101506 3.372384 2.660572 12.446138 10.672299 8.469261 11.865802 8.375712 5.521045 4.790276 10.894398 6.967874 3.701344 2.467343 8.336028 12.932675 13.024172 12.664072 11.627928 10.323070 9.985640 9.359378 1.743014 0.000000 C15H18N4O2S 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 0 300.2510999999998 AuxInfo=1/0/N:20,21,13,14,18,19,11,12,15,16,22,10,17,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:40SO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s4;s1;;s8;s8;s10s11;s10s12;s9;s9;s7;s15s17;s16s17;s4;s4;s6s10;s11;s12;s15;s16;s13;s14;s18;s19;s5;s20;s20;s20;s21;s21;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117616 0.0986103 0.0846904 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= 75206 LenC2= 11651 LenP2D= 35554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1347.71206563064 -1347.88175248596 -0.169686855321 -1347.19005617132 0.691696314640 -1347.72195539223 -0.531899220910 -1348.28368354079 -0.561728148558 -1348.24470410048 0.038979440307 -1348.26741863121 -0.022714530722 -1348.39586403517 -0.128445403961 -1348.39599287671 -0.000128841546 -1348.39739300864 -0.001400131926 -1348.39750549930 -0.000112490662 -1348.39752377590 -0.000018276596 -1348.39766124413 -0.000137468228 -1348.39765849861 0.000002745513 -1348.39766065653 -0.000002157917 -1348.39766359576 -0.000002939227 -1348.39766544977 -0.000001854009 -1348.39766550998 -0.000000060217 -1348.39766551266 -0.000000002678 -1348.39766551296 -0.000000000298 -1348.39766551298 -0.000000000018 -1348.39766551303 -0.000000000049 -1348.39766551 22 1.342704993221e+03 -6.723260337868e+03 2.250896377867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 650000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.49D+03 4.24D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 6.39D+02 3.85D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.24D+00 2.01D-01. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.12D-03 3.75D-03. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.13D-07 3.79D-05. 15 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.91D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 5.82D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.69D-15 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.628 23.069 266.208 14.238 16.437 150.887 981.865 138.633 563.384 38.455 51.230 347.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3993.400S Mon Jan 8 13:03:30 2018 -88.27201 -18.75084 -18.74873 -14.04511 -14.03377 -14.02608 -14.02525 -9.96977 -9.95123 -9.93865 -9.93859 -9.93812 -9.93485 -9.92352 -9.92284 -9.91569 -9.91529 -9.90675 -9.90633 -9.90142 -9.90132 -9.90050 -7.86380 -5.88386 -5.88182 -5.88072 -0.95458 -0.91184 -0.87659 -0.86145 -0.85855 -0.78319 -0.77446 -0.73359 -0.69443 -0.69197 -0.68478 -0.67771 -0.66247 -0.62221 -0.60785 -0.57430 -0.55856 -0.54872 -0.53966 -0.51584 -0.49171 -0.48948 -0.48305 -0.46756 -0.45700 -0.44208 -0.42824 -0.42340 -0.41231 -0.40968 -0.40428 -0.40126 -0.38976 -0.37742 -0.37452 -0.37382 -0.37360 -0.36295 -0.35822 -0.35598 -0.34821 -0.34646 -0.33091 -0.32094 -0.31827 -0.29550 -0.29118 -0.26721 -0.25302 -0.23941 -0.23426 -0.22598 -0.22506 -0.22304 -0.21412 -0.20473 -0.19113 -0.16054 -0.09591 -0.05455 -0.05275 -0.04733 -0.03334 -0.00303 0.01661 0.02571 0.03315 0.04882 0.06186 0.07413 0.07983 0.08727 0.09254 0.09598 0.09701 0.10449 0.10956 0.11551 0.12697 0.13292 0.13353 0.14104 0.14854 0.14977 0.15648 0.16007 0.16805 0.17424 0.17636 0.18901 0.20251 0.20798 0.21124 0.21480 0.22039 0.22935 0.23725 0.25237 0.26771 0.27005 0.27313 0.28040 0.29817 0.29906 0.31009 0.31471 0.31823 0.31988 0.32556 0.33063 0.33161 0.33889 0.34312 0.34465 0.34501 0.35202 0.36659 0.36888 0.37439 0.38032 0.38648 0.38901 0.39109 0.39666 0.40053 0.40283 0.40917 0.41400 0.41539 0.42386 0.42915 0.43236 0.43559 0.44224 0.44686 0.45480 0.45789 0.46943 0.47863 0.49226 0.49991 0.50614 0.51472 0.51596 0.55043 0.56813 0.57421 0.57700 0.61050 0.61679 0.61864 0.62103 0.63135 0.64274 0.64674 0.65796 0.66191 0.66748 0.67513 0.70173 0.70464 0.71772 0.73586 0.74268 0.75300 0.78030 0.78574 0.79597 0.80905 0.82809 0.83409 0.84601 0.85765 0.89126 0.89779 0.90650 0.92475 0.92734 0.95094 0.96140 0.96973 0.98927 0.99596 1.00839 1.01463 1.02438 1.04019 1.04647 1.04671 1.05126 1.07932 1.09126 1.09889 1.11604 1.12308 1.12435 1.16623 1.18757 1.20280 1.21924 1.24868 1.30153 1.30711 1.35277 1.37917 1.38581 1.43695 1.46016 1.46967 1.50448 1.54510 1.58596 5.08865 5.10415 5.15092 7.40528 22.26546 22.28706 22.51720 22.52458 22.53832 22.56105 22.56440 22.57772 22.60283 22.61880 22.67144 22.69547 22.74889 22.76537 22.78913 31.40202 31.47618 31.52546 31.54270 41.44772 41.45745 191.64608 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 40 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.942162 -0.547172 -0.527425 -0.149887 -0.454469 -0.012342 -0.688697 0.413603 -0.087182 0.474820 -0.351237 -0.336261 -0.412238 -0.385488 -0.204947 -0.208612 0.513304 -0.387231 -0.390215 -0.645913 -0.646014 -0.370133 0.237326 0.236379 0.275990 0.280059 0.220533 0.263842 0.227988 0.227026 0.274256 0.237703 0.218223 0.236458 0.217838 0.238520 0.236678 0.207996 0.312665 0.312094 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 S O O N N N N C C C C C C C C C C C C C C C 0.942162 -0.547172 -0.527425 -0.149887 -0.180214 -0.012342 -0.063938 0.413603 -0.087182 0.474820 -0.113911 -0.099882 -0.191705 -0.121646 0.071043 0.071447 0.513304 -0.159243 -0.163189 0.046472 0.047021 -0.162137 0.00000 2.06974911e+00 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412.8156 424.8156 427.7044 457.4343 475.8361 518.9992 524.3299 532.4270 580.2112 605.1423 623.0728 632.4399 720.8487 726.0903 738.7593 789.4280 802.7872 805.0656 814.9653 815.8291 828.3083 833.5167 864.7739 910.0907 938.4933 941.7525 951.2199 953.9538 967.0224 978.5500 983.1403 994.6871 1016.5631 1021.1094 1055.5674 1055.9817 1105.6495 1109.8114 1129.3856 1132.0161 1165.2356 1182.0569 1195.6100 1252.2151 1258.5080 1279.9960 1299.0513 1319.7056 1324.6415 1362.5023 1368.7856 1384.0751 1400.4231 1429.1978 1434.4988 1447.9271 1459.1448 1464.0324 1476.3173 1489.7945 1491.4021 1504.6948 1520.7668 1540.6114 1565.6136 1587.3240 1614.8403 1631.2032 1646.9104 2942.6848 2950.2010 2968.3314 3009.4414 3012.9046 3098.7658 3108.4880 3116.2123 3131.2562 3132.5146 3134.7670 3146.8042 3164.1679 3165.9256 3166.9572 3170.2650 3564.0243 3703.4345 4.6159 3.9653 4.0489 5.1833 5.5696 2.8158 4.2597 5.0401 1.8550 5.2741 2.8232 7.8005 4.2400 1.3765 3.4675 4.8286 3.4659 3.1161 6.4381 4.7538 4.6261 4.5211 9.4788 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