Gaussian 09 GINC-KIMIK2026 CBGUSER 000021726 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.28169999999983 0 1 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13252.inp" -scrdir="/scratch/" chk=000021726.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000021726 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 32 14 14 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 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 16 8 9 27 6 15 32 5 6 23 24 7 9 10 25 8 11 12 26 28 29 30 13 31 14 33 14 34 35 36 37 17 38 39 18 19 20 40 21 41 22 42 22 43 44 1.7849 1.8146 1.3767 1.369 1.0106 1.4659 1.4534 1.02 1.477 1.553 1.0992 1.0959 1.423 1.3759 1.5288 1.0984 1.3966 1.4091 1.3992 1.0813 1.0965 1.0958 1.0943 1.3996 1.087 1.3977 1.0848 1.3935 1.0883 1.094 1.0958 1.0952 1.5039 1.0965 1.0965 1.3888 1.3888 1.395 1.0865 1.3949 1.0864 1.3948 1.0859 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 8 8 9 6 6 15 5 5 5 6 6 23 4 4 7 3 3 3 4 4 10 5 5 8 2 2 7 2 2 5 6 6 6 28 28 29 7 7 13 8 8 14 1 1 11 12 12 13 3 3 3 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 9 27 27 15 32 32 6 23 24 23 24 24 7 9 9 4 10 25 10 25 25 8 11 11 7 12 12 5 26 26 28 29 30 29 30 30 13 31 31 14 33 33 11 14 14 13 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 101.6445 110.1905 124.8579 124.9517 110.618 108.9345 109.2366 114.7271 109.1538 106.5761 109.2267 111.0666 105.6789 126.5249 125.7577 107.7173 110.6327 108.338 109.1208 112.0846 109.0654 107.5116 107.0663 134.1685 118.7652 107.1048 130.2317 122.6635 107.9211 120.4456 131.6332 110.9561 111.5538 111.4541 107.8039 106.535 108.326 119.2004 119.9134 120.8861 117.556 121.4563 120.9877 119.5151 119.709 120.7759 121.0391 118.3151 120.6458 112.2772 108.6192 112.7191 105.6924 110.174 106.9599 112.1648 109.2258 109.2397 109.857 109.8543 106.3254 119.551 119.5653 120.8837 119.5601 121.0649 119.3749 119.5507 121.0686 119.3807 119.9952 120.0059 119.9989 120.0054 119.9986 119.9959 120.0049 119.9972 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 13 13 13 9 9 27 27 8 8 27 27 15 15 15 32 32 32 6 6 6 32 32 32 6 6 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 9 9 4 4 7 7 3 3 3 4 4 4 25 25 25 5 5 11 11 5 5 8 8 2 2 7 7 7 7 31 31 8 8 33 33 1 1 11 11 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 16 8 8 8 8 9 9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 14 17 38 39 7 12 7 12 5 26 5 26 4 10 25 4 10 25 35 36 37 35 36 37 7 9 7 9 7 9 3 10 25 3 10 25 3 10 25 8 11 8 11 2 26 2 26 28 29 30 28 29 30 28 29 30 2 12 2 12 13 31 13 31 14 33 14 33 1 14 1 14 13 34 13 34 12 34 12 34 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -90.0083 89.9981 -179.9993 57.9608 -57.9531 0.0165 -179.9953 -179.9963 -0.0081 -0.0136 -179.972 179.9991 0.0408 56.3191 179.5518 -63.6777 176.3999 -60.3674 56.4031 -78.1916 165.2921 46.9477 161.9087 45.3924 -72.9519 89.9884 -89.9942 -147.0723 32.9451 -33.3769 146.6405 -178.5978 60.366 -58.5677 58.5021 -62.5341 178.5322 -57.6688 -178.705 62.3613 -179.9805 0.0057 0.0047 179.9909 179.9906 -0.0575 0.0053 179.9572 53.1717 -67.0476 171.7235 175.5229 55.3037 -65.9252 -64.6316 175.1492 53.9203 -0.0127 179.998 179.9986 0.0093 179.9996 -0.1233 -0.0155 179.8616 -179.9797 0.0212 0.007 -179.9922 -179.9879 0.0056 0.1362 -179.8702 -0.0171 -179.9734 179.982 0.0258 -179.9953 -0.0402 0.0111 179.9663 90.0088 -90.0212 -148.3118 31.6582 -31.6865 148.2836 179.9896 -0.0837 0.0199 179.9466 -179.9815 0.0737 -0.0118 -179.9566 -0.0156 179.9664 -179.9435 0.0384 -0.0006 -179.9863 179.9452 -0.0405 0.0034 -179.9995 -179.9785 0.0186 0.0047 -179.9924 179.9904 -0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 13446 LenP2D= 41187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00233 0.00257 0.00351 0.00551 0.00645 0.00716 0.00994 0.01602 0.01611 0.01858 0.01953 0.02005 0.02032 0.02047 0.02059 0.02096 0.02112 0.02137 0.02156 0.02157 0.02157 0.02157 0.02159 0.02166 0.02173 0.02194 0.02200 0.02229 0.02275 0.03568 0.04083 0.04336 0.05041 0.05499 0.05578 0.05626 0.05827 0.06074 0.06198 0.07065 0.07554 0.09682 0.11073 0.12222 0.13189 0.13846 0.15113 0.15957 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16028 0.16049 0.16066 0.16198 0.17036 0.18348 0.19564 0.21998 0.22001 0.22091 0.22196 0.22488 0.23235 0.23493 0.23659 0.24453 0.24722 0.24910 0.24991 0.25008 0.25061 0.26291 0.27421 0.28830 0.30009 0.31986 0.33808 0.33989 0.34058 0.34073 0.34106 0.34144 0.34193 0.34275 0.34371 0.34405 0.34541 0.35011 0.35160 0.35218 0.35228 0.35262 0.35270 0.35285 0.35403 0.35802 0.35935 0.37642 0.38299 0.38903 0.40107 0.41505 0.42305 0.42850 0.44244 0.44473 0.45385 0.45817 0.45890 0.46484 0.46543 0.46746 0.47243 0.47376 0.47728 0.50283 0.55832 RFO step: Lambda=-2.95229405D-07. 1 2 3 0.00189861 0.00000188 0.00000000 0.00000128 0.00000024 0.00000024 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 R43 R44 R45 R46 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.49186 3.65632 2.64086 2.65716 1.92231 2.80236 2.78644 1.94214 2.84959 2.95275 2.09009 2.09303 2.75230 2.63587 2.91024 2.11791 2.72377 2.68421 2.67033 2.05762 2.09205 2.09087 2.08460 2.66208 2.06928 2.66184 2.07048 2.70014 2.06951 2.08855 2.08710 2.11441 2.84816 2.08224 2.08239 2.68242 2.68275 2.66951 2.07265 2.66902 2.07264 2.67309 2.07097 2.67338 2.07102 2.07092 1.72603 1.90438 2.19034 2.18828 2.02566 1.93935 1.95189 1.99136 1.93597 1.90712 1.87516 1.89023 1.85880 2.21072 2.21916 1.85330 1.91571 1.90584 1.93537 1.94090 1.87692 1.88907 1.87994 2.32782 2.07538 1.86779 2.28042 2.13490 1.91936 2.11094 2.25284 1.94163 1.91948 1.93033 1.89065 1.88497 1.89553 2.07679 2.11468 2.09168 2.05217 2.12674 2.10423 2.08654 2.08217 2.11423 2.11289 2.09492 2.07525 1.93060 1.91115 1.98817 1.86821 1.87356 1.88780 1.91799 1.85026 1.85550 1.96164 1.96091 1.91129 2.10683 2.10490 2.07138 2.10711 2.08225 2.09382 2.10714 2.08210 2.09395 2.09626 2.09238 2.09454 2.09631 2.09253 2.09435 2.08814 2.09756 2.09748 -1.71426 1.45112 3.10846 0.98455 -1.04853 -0.00141 3.12770 -3.12359 0.00553 0.00165 -3.13073 3.12385 -0.00853 1.32672 -2.82463 -0.74457 -2.70061 -0.56877 1.51129 -1.20278 3.02556 0.90935 2.83063 0.77579 -1.34042 1.24507 -1.89848 -2.91757 0.22206 -0.87350 2.26613 -2.97900 1.19337 -0.87198 1.15037 -0.96045 -3.02580 -0.85111 -2.96193 1.25590 3.14026 0.00869 0.00029 -3.13127 -3.14113 -0.00971 -0.00117 3.13025 1.10871 -0.98605 -3.07966 -3.05787 1.13055 -0.96305 -0.99985 -3.09461 1.09497 0.00069 -3.12971 3.13395 0.00356 3.12720 -0.00528 -0.00348 -3.13596 -3.12695 0.00381 0.00053 3.13129 -3.11789 -0.00053 0.01471 3.13207 -0.00464 3.11940 -3.13555 -0.01151 3.12219 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0.00030 -0.00018 -0.00008 0.00005 -0.00005 -0.00010 -0.00020 0.00030 0.00026 0.00012 0.00008 0.00045 0.00041 0.00000 0.00002 0.00005 0.00007 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00004 0.00079 0.00099 -0.00008 -0.00005 -0.00001 0.00025 0.00038 0.00012 -0.00002 -0.00026 -0.00001 -0.00004 -0.00002 -0.00009 0.00003 -0.00003 0.00003 0.00001 -0.00005 -0.00003 0.00001 -0.00007 -0.00004 -0.00013 -0.00004 0.00003 0.00000 -0.00010 -0.00007 -0.00008 -0.00004 -0.00010 -0.00021 -0.00009 -0.00008 0.00000 0.00002 -0.00005 -0.00001 -0.00008 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00035 -0.00003 0.00008 -0.00005 -0.00032 -0.00053 -0.00061 0.00003 -0.00003 -0.00016 -0.00012 0.00018 0.00011 0.00000 -0.00004 0.00004 -0.00023 -0.00003 0.00012 -0.00012 0.00021 0.00006 -0.00008 0.00009 -0.00001 0.00005 -0.00013 0.00008 0.00002 0.00001 -0.00003 -0.00018 0.00014 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-0.00014 -0.00051 -0.00027 0.00019 0.00029 -0.00010 0.00000 0.00020 0.00010 -0.00004 -0.00014 0.00031 0.00032 -0.00018 -0.00017 0.00072 0.00073 0.00007 0.00008 0.00006 0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 3.49265 3.65730 2.64077 2.65712 1.92231 2.80262 2.78682 1.94226 2.84957 2.95249 2.09008 2.09299 2.75228 2.63578 2.91027 2.11788 2.72381 2.68422 2.67028 2.05760 2.09206 2.09080 2.08456 2.66195 2.06924 2.66186 2.07048 2.70003 2.06944 2.08847 2.08706 2.11431 2.84796 2.08215 2.08231 2.68242 2.68278 2.66946 2.07264 2.66894 2.07263 2.67305 2.07096 2.67337 2.07101 2.07090 1.72568 1.90435 2.19043 2.18824 2.02533 1.93881 1.95129 1.99139 1.93594 1.90696 1.87505 1.89041 1.85891 2.21072 2.21912 1.85334 1.91548 1.90580 1.93549 1.94078 1.87713 1.88913 1.87986 2.32792 2.07537 1.86784 2.28030 2.13498 1.91939 2.11095 2.25281 1.94145 1.91962 1.93029 1.89057 1.88498 1.89569 2.07657 2.11484 2.09174 2.05219 2.12669 2.10426 2.08651 2.08182 2.11462 2.11264 2.09522 2.07520 1.93057 1.91097 1.98807 1.86831 1.87365 1.88793 1.91791 1.84976 1.85508 1.96196 1.96117 1.91163 2.10682 2.10493 2.07136 2.10712 2.08221 2.09385 2.10715 2.08203 2.09400 2.09627 2.09237 2.09455 2.09632 2.09252 2.09434 2.08813 2.09757 2.09749 -1.71296 1.45218 3.10870 0.98476 -1.04827 -0.00189 3.12737 -3.12429 0.00497 0.00212 -3.13075 3.12456 -0.00831 1.32589 -2.82578 -0.74560 -2.70311 -0.57159 1.50860 -1.20299 3.02535 0.90917 2.83206 0.77721 -1.33897 1.24449 -1.89982 -2.91831 0.22056 -0.87422 2.26466 -2.97971 1.19293 -0.87256 1.14977 -0.96078 -3.02627 -0.85187 -2.96242 1.25528 3.13959 0.00826 0.00026 -3.13107 -3.14075 -0.00880 -0.00143 3.13052 1.10768 -0.98695 -3.08082 -3.05929 1.12927 -0.96460 -1.00104 -3.09567 1.09364 0.00100 -3.12952 3.13407 0.00355 3.12711 -0.00524 -0.00332 -3.13567 -3.12728 0.00378 0.00036 3.13142 -3.11827 -0.00067 0.01420 3.13180 -0.00446 3.11969 -3.13565 -0.01151 3.12239 -0.00195 0.00473 -3.11961 1.57347 -1.55457 -2.65423 0.50092 -0.48819 2.66695 -3.13524 0.00356 -0.00694 3.13185 3.13554 -0.00378 0.00723 -3.13210 0.00264 -3.13865 -3.13614 0.00576 -0.00322 3.13793 3.13609 -0.00594 0.00150 -3.14041 -3.14039 0.00088 -0.00121 3.14070 3.14082 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000024 0.009808 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.904235e-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 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 16 8 9 27 6 15 32 5 6 23 24 7 9 10 25 8 11 12 26 28 29 30 13 31 14 33 14 34 35 36 37 17 38 39 18 19 20 40 21 41 22 42 22 43 44 1.8478 1.9348 1.3975 1.4061 1.0172 1.4829 1.4745 1.0277 1.5079 1.5625 1.106 1.1076 1.4565 1.3948 1.54 1.1207 1.4414 1.4204 1.4131 1.0888 1.1071 1.1064 1.1031 1.4087 1.095 1.4086 1.0956 1.4289 1.0951 1.1052 1.1044 1.1189 1.5072 1.1019 1.102 1.4195 1.4197 1.4126 1.0968 1.4124 1.0968 1.4145 1.0959 1.4147 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 8 8 9 6 6 15 5 5 5 6 6 23 4 4 7 3 3 3 4 4 10 5 5 8 2 2 7 2 2 5 6 6 6 28 28 29 7 7 13 8 8 14 1 1 11 12 12 13 3 3 3 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 9 27 27 15 32 32 6 23 24 23 24 24 7 9 9 4 10 25 10 25 25 8 11 11 7 12 12 5 26 26 28 29 30 29 30 30 13 31 31 14 33 33 11 14 14 13 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 98.8941 109.1129 125.4974 125.3795 116.0617 111.1164 111.8353 114.0968 110.923 109.2698 107.4389 108.3025 106.5016 126.6649 127.1486 106.1864 109.7622 109.1964 110.8886 111.2053 107.5395 108.2356 107.7126 133.3745 118.9106 107.0166 130.6586 122.321 109.9714 120.9478 129.0782 111.247 109.9782 110.6 108.3265 108.001 108.6056 118.9912 121.1621 119.8447 117.5805 121.8532 120.5634 119.5498 119.2993 121.1365 121.0594 120.0301 118.903 110.6154 109.5006 113.9138 107.0405 107.347 108.1628 109.8928 106.0123 106.3122 112.3938 112.3517 109.509 120.7124 120.6016 118.6815 120.7284 119.3044 119.9669 120.7303 119.2953 119.9743 120.1071 119.8845 120.0084 120.1096 119.893 119.9974 119.6417 120.1813 120.177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 13 13 13 9 9 27 27 8 8 27 27 15 15 15 32 32 32 6 6 6 32 32 32 6 6 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 9 9 4 4 7 7 3 3 3 4 4 4 25 25 25 5 5 11 11 5 5 8 8 2 2 7 7 7 7 31 31 8 8 33 33 1 1 11 11 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 16 8 8 8 8 9 9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 14 17 38 39 7 12 7 12 5 26 5 26 4 10 25 4 10 25 35 36 37 35 36 37 7 9 7 9 7 9 3 10 25 3 10 25 3 10 25 8 11 8 11 2 26 2 26 28 29 30 28 29 30 28 29 30 2 12 2 12 13 31 13 31 14 33 14 33 1 14 1 14 13 34 13 34 12 34 12 34 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -98.2199 83.1428 178.1016 56.4104 -60.0764 -0.081 179.2042 -178.9683 0.3169 0.0947 -179.3777 178.9837 -0.4888 76.0157 -161.8392 -42.6607 -154.7333 -32.5882 86.5903 -68.914 173.352 52.1021 162.1833 44.4493 -76.8005 71.3373 -108.7751 -167.1646 12.723 -50.048 129.8397 -170.6842 68.3749 -49.961 65.9113 -55.0296 -173.3656 -48.7652 -169.706 71.958 179.9234 0.4981 0.0166 -179.4086 -179.9733 -0.5561 -0.0672 179.35 63.5243 -56.4965 -176.4513 -175.2032 64.776 -55.1788 -57.2875 -177.3083 62.7369 0.0394 -179.319 179.5622 0.2038 179.1755 -0.3026 -0.1991 -179.6772 -179.1611 0.2185 0.0301 179.4097 -178.6421 -0.0305 0.843 179.4546 -0.266 178.7286 -179.654 -0.6594 178.8883 -0.1175 0.2733 -178.7325 90.1353 -89.089 -152.0656 28.7101 -28.0125 152.7633 -179.64 0.1993 -0.4011 179.4382 179.6566 -0.2147 0.4168 -179.4545 0.1534 -179.8293 -179.6849 0.3324 -0.1848 179.7895 179.6856 -0.34 0.0862 -179.9319 -179.9311 0.0508 -0.0706 179.9475 179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904066 0.000000 7.301327 5.888876 0.000000 5.932516 3.651391 2.482935 0.000000 5.364072 2.219578 3.818817 1.476983 0.000000 6.433419 4.516677 1.465871 1.553002 2.551908 0.000000 4.067732 2.230864 4.754899 2.590019 1.422997 3.484057 0.000000 4.548888 1.376684 5.933537 3.703385 2.267578 4.566768 1.396601 0.000000 6.316663 1.368974 4.724581 2.539651 1.375944 3.438736 2.260496 2.251730 0.000000 7.478854 4.468562 2.428191 2.556228 3.076611 1.528788 4.151775 4.874958 3.375174 0.000000 2.758001 3.557499 5.065522 3.288574 2.608555 3.993571 1.409063 2.414527 3.655289 4.965042 0.000000 4.067448 2.518224 7.139844 4.988021 3.611745 5.783997 2.453102 1.399237 3.621538 6.132317 2.830424 0.000000 1.784934 4.121485 6.418136 4.667085 3.812628 5.323345 2.422560 2.763977 4.612748 6.190292 1.399647 2.429874 0.000000 2.755616 3.722812 7.323451 5.355871 4.193985 6.077395 2.800320 2.391874 4.597163 6.683591 2.428375 1.397735 1.393542 0.000000 6.776164 6.430731 1.453387 2.853958 4.223435 2.400322 4.895326 6.226417 5.370022 3.734847 4.860109 7.315481 6.172083 7.265894 0.000000 1.814585 6.517165 7.423015 6.472673 5.970213 6.557530 4.762920 5.226643 6.904365 7.455527 3.565457 4.761649 2.790373 3.563616 7.041981 0.000000 2.759229 8.014831 8.448747 7.743812 7.375446 7.745817 6.204067 6.714921 8.370000 8.712825 4.934636 6.200534 4.169547 4.933614 7.920770 1.503854 0.000000 3.541296 8.815956 9.781811 8.947575 8.442486 9.008349 7.181414 7.490083 9.332339 9.904720 5.962704 6.751817 4.971569 5.447698 9.284960 2.500111 1.388818 0.000000 3.541577 8.746587 8.236031 7.890499 7.779843 7.762100 6.762281 7.496069 8.907179 8.840974 5.447150 7.183074 4.971863 5.960656 7.560992 2.500256 1.388774 2.416104 0.000000 4.743891 10.191407 10.804755 10.137992 9.727687 10.142632 8.496438 8.862412 10.668378 11.086759 7.232258 8.134695 6.290960 6.814018 10.215948 3.782009 2.405459 1.394955 2.789938 0.000000 4.744050 10.131390 9.428205 9.218432 9.158470 9.053855 8.145206 8.867401 10.298472 10.147637 6.813412 8.495959 6.291130 7.230605 8.678948 3.781974 2.405261 2.789691 1.394903 2.415971 0.000000 5.242727 10.785380 10.646342 10.258517 10.046237 10.162778 8.920397 9.476553 11.103826 11.195961 7.598582 8.914510 6.856072 7.598117 9.945903 4.281247 2.777393 2.415914 2.416093 1.394769 1.394885 0.000000 6.892890 3.988890 2.717277 1.099178 2.110690 2.178137 3.403797 4.328057 2.712461 2.815429 4.236937 5.673770 5.588165 6.181619 3.190438 7.537157 8.807292 10.003771 8.938540 11.193278 10.252387 11.305106 0.000000 5.399032 4.242448 2.737845 1.095881 2.075082 2.199154 2.712248 4.000400 3.322072 3.508309 2.980093 5.133443 4.359372 5.252416 2.508161 6.101875 7.274230 8.504925 7.328348 9.635216 8.614432 9.683650 1.749345 0.000000 5.706351 4.637568 2.100032 2.175489 2.797121 1.098417 3.293236 4.414308 3.816432 2.134076 3.513882 5.459693 4.737533 5.569872 2.671928 5.622241 6.772990 8.039357 6.784557 9.155256 8.075702 9.171142 3.078833 2.540646 0.000000 7.391310 2.131528 4.883276 2.983052 2.244827 3.737512 3.327008 3.266378 1.081284 3.335457 4.706088 4.587911 5.693832 5.643680 5.708224 7.946101 9.407473 10.385192 9.908306 11.718880 11.298377 12.133842 2.792154 3.897157 4.329061 0.000000 6.643128 1.010642 6.764753 4.579966 3.192548 5.393446 3.205786 2.122986 2.116769 5.149218 4.474671 2.868018 4.863705 4.222262 7.384935 7.230551 8.729381 9.432815 9.546728 10.822304 10.921657 11.500957 4.803138 5.217039 5.543340 2.498024 0.000000 8.064715 5.434256 2.636496 3.511649 4.102125 2.176818 5.054266 5.783382 4.422280 1.096486 5.725280 6.963781 6.902510 7.440045 4.011175 7.825251 8.991932 10.197757 9.028230 11.320334 10.279273 11.357040 3.793137 4.349892 2.509135 4.358372 6.074811 0.000000 8.253818 4.646184 2.755529 2.786799 3.374935 2.183733 4.656391 5.288132 3.408967 1.095751 5.618792 6.627026 6.882615 7.308724 4.092571 8.385526 9.671643 10.860933 9.808144 12.060619 11.121934 12.178871 2.601892 3.795509 3.062568 3.047027 5.232256 1.771349 0.000000 7.168157 3.741688 3.389913 2.868325 2.828561 2.181413 3.736024 4.203790 2.865590 1.094329 4.674912 5.398858 5.760057 6.061663 4.563626 7.093898 8.426895 9.529690 8.716519 10.768556 10.055996 11.005158 3.264645 3.864872 2.446144 2.907496 4.339098 1.755799 1.775467 0.000000 2.904055 4.397527 4.493029 3.109658 2.943706 3.671005 2.166743 3.402195 4.208627 4.891181 1.087030 3.917452 2.168565 3.416182 4.048969 3.624743 4.815402 5.995960 5.049907 7.157509 6.385901 7.324120 4.091702 2.535958 3.144886 5.179358 5.367560 5.566496 5.574760 4.827004 0.000000 7.757408 6.540910 1.020004 3.367036 4.574895 2.039493 5.430604 6.572006 5.425927 2.615483 5.673973 7.728935 6.963698 7.875826 2.032140 7.651678 8.599720 9.939100 8.311527 10.910291 9.451454 10.691345 3.664920 3.660223 2.356041 5.559257 7.387791 2.382787 3.076013 3.584266 5.085591 0.000000 4.921575 2.857276 8.057325 5.874754 4.436080 6.663677 3.436296 2.172299 4.154814 6.841661 3.915225 1.084802 3.415527 2.166049 8.319608 5.544647 6.935672 7.327275 8.015861 8.703270 9.290328 9.594553 6.472201 6.106670 6.382980 4.986690 2.818901 7.665179 7.272297 6.015123 5.002253 8.633171 0.000000 2.898667 4.636557 8.364198 6.439716 5.278535 7.128941 3.888596 3.375480 5.617630 7.717305 3.416729 2.140357 2.161597 1.088311 8.263880 3.620975 4.812522 5.048423 5.992402 6.384565 7.154271 7.321863 7.266036 6.301797 6.566961 6.641565 4.992797 8.436194 8.364488 7.057627 4.319409 8.885311 2.472617 0.000000 6.775635 6.271788 2.124771 2.685988 4.068000 2.832589 4.778164 6.096695 5.196321 4.181003 4.793863 7.205640 6.120821 7.189706 1.093994 7.316695 8.233466 9.567475 7.934417 10.522299 9.062997 10.296504 2.801159 2.114171 3.284189 5.520114 7.220158 4.669901 4.347194 4.960175 4.015751 2.943490 8.200909 8.197551 0.000000 7.604971 7.512500 2.080853 3.914531 5.309339 3.331113 5.983307 7.319120 6.422131 4.498501 5.878681 8.392748 7.150543 8.292996 1.095756 7.791972 8.535329 9.918220 8.019519 10.751178 9.029405 10.352103 4.125226 3.567045 3.573897 6.692764 8.457489 4.576089 4.793158 5.416266 5.003352 2.275478 9.403759 9.268177 1.745269 0.000000 5.884035 6.345605 2.131047 3.054655 4.189721 2.595163 4.551669 5.922328 5.461103 4.039219 4.245312 6.865136 5.458124 6.641296 1.095216 6.049722 6.863188 8.236089 6.470329 9.139725 7.587283 8.854386 3.699044 2.552071 2.407062 5.980133 7.333621 4.294026 4.625368 4.688683 3.331354 2.504487 7.907556 7.582826 1.795201 1.760772 0.000000 2.409424 6.249460 6.503506 5.798002 5.450759 5.690374 4.411571 5.062668 6.456203 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6.291062 2.744817 2.177647 3.435818 1.096795 3.919612 2.178457 3.443101 8.392294 7.069692 5.588423 9.464534 9.336450 7.338282 8.574474 7.667117 4.610456 7.194160 8.017745 6.152778 6.595654 6.854037 5.187904 2.505110 3.753267 4.341139 0.000000 5.615826 11.099552 11.649678 11.336571 10.820203 11.025721 9.497081 9.735151 11.682499 11.808138 8.257527 8.851498 7.177335 7.520478 11.031445 4.719600 3.451713 2.176995 3.918735 1.095912 3.440062 2.180034 12.441405 11.088575 9.927898 12.754192 11.676439 11.711162 12.882954 11.590359 8.266238 11.988393 9.297882 6.898237 11.107935 11.701530 9.985720 5.560559 4.806107 2.506541 5.015517 0.000000 5.601663 10.936080 9.161373 9.738410 9.805278 9.035459 8.862320 9.688847 10.992586 9.931730 7.534889 9.393846 7.130311 8.151472 8.317947 4.718288 3.451773 3.918761 2.176874 3.439987 1.095938 2.180076 10.787926 9.393881 8.000832 11.962530 11.771299 9.623406 10.934334 10.110428 6.996165 9.300823 10.222165 8.103556 8.629792 8.672619 7.208599 4.806787 5.561752 5.015545 2.506557 4.347422 0.000000 6.367377 12.059634 11.298621 11.508583 11.314385 10.973926 10.162263 10.721526 12.375312 11.833961 8.823335 10.110636 8.052471 8.770948 10.506662 5.450562 3.943398 3.443399 3.443269 2.181867 2.181961 1.095886 12.599794 11.175860 9.890964 13.411407 12.780900 11.594811 12.883625 11.840057 8.521092 11.517587 10.757960 8.405099 10.703316 10.969528 9.406964 5.959394 5.959903 4.349039 4.348983 2.513578 2.513492 0.000000 0.3752250 0.1175471 0.0948743 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 13407 LenP2D= 40940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.38D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1243.11598966131 -1243.23340320677 -0.117413545459 -1243.47319144459 -0.239788237821 -1243.47405157237 -0.000860127777 -1243.52117849057 -0.047126918197 -1243.52273177680 -0.001553286229 -1243.52281840899 -0.000086632193 -1243.52284752899 -0.000029120004 -1243.52284985930 -0.000002330311 -1243.52298475885 -0.000134899546 -1243.52298494927 -0.000000190422 -1243.52298496702 -0.000000017746 -1243.52298523253 -0.000000265512 -1243.52298523665 -0.000000004120 -1243.52298523685 -0.000000000196 -1243.52298523691 -0.000000000059 -1243.52298523692 -0.000000000013 -1243.52298524 17 1.239590281212e+03 -6.463110981392e+03 2.203922329398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08232123e-01 -3.81359327e-01 1.08945514e+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 41 42 43 44 16 7 7 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 1 1 1 1 1 1 1 1 1 1 -0.014756153 -0.003719677 -0.040857697 0.004993449 -0.032858615 0.011266253 0.005995540 -0.002349664 -0.006764156 0.002365495 0.007210427 -0.003380968 0.010228498 0.019518802 -0.001612047 0.013179256 -0.008081605 0.004034753 -0.013452636 0.016430788 -0.006750001 -0.003725078 -0.026716039 0.007710707 0.011658021 0.004836484 0.000474456 -0.000010150 -0.004134031 0.003702547 0.001925856 0.006450622 -0.001546715 0.000580017 -0.005105515 0.001430540 0.009100026 0.017373158 0.000006862 0.001878548 -0.025097106 0.008476618 0.002481695 0.020941041 -0.009353151 -0.004962005 0.009104813 0.032329083 0.027995661 -0.010558497 0.001144403 -0.010425492 -0.010765124 0.001929858 -0.000735248 0.014498913 -0.003882097 -0.009293238 -0.008108486 0.001781635 -0.001718392 0.012141436 -0.002879719 -0.012510312 0.004563059 -0.001394374 0.005773522 0.005100296 0.000589340 -0.003960243 0.006083238 -0.003110711 -0.014844770 -0.005958098 0.002469183 0.004280151 0.003591840 -0.000617762 0.002049895 -0.005731354 0.001810626 -0.000324569 0.006259451 0.003938704 0.005162413 0.000953500 -0.003401470 -0.001707513 -0.006236249 0.001532756 -0.003213510 0.004775762 -0.002416196 0.003857545 0.006297525 0.007673837 0.000247552 -0.007146191 0.002078645 -0.005240513 -0.001002630 -0.001129347 0.000239662 -0.004351021 -0.003613992 -0.000304436 0.007307280 -0.001935273 -0.014547430 -0.005309911 -0.001863769 0.004504123 0.004223404 0.000101515 0.000591171 -0.005527602 0.002492038 0.003377119 -0.005729775 0.001199522 0.006409703 0.002177171 -0.000652738 -0.005399030 -0.004102355 0.001025919 -0.001336234 0.006441795 -0.001428979 -0.006407967 0.002308742 -0.000608639 0.040857697 0.009403186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1243.54790738355 -1243.54799303868 -0.000085655129 -1243.54799160936 0.000001429329 -1243.54798163185 0.000009977507 -1243.54798150213 0.000000129720 -1243.54798196152 -0.000000459397 -1243.54798218854 -0.000000227018 -1243.54798220057 -0.000000012029 -1243.54798220158 -0.000000001005 -1243.54798220165 -0.000000000070 -1243.54798220167 -0.000000000018 -1243.54798220 11 1.237992845238e+03 -6.415013855744e+03 2.180921473243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.066213 -14.044723 -13.973419 -9.940015 -9.931184 -9.923135 -9.922015 -9.920694 -9.915737 -9.909274 -9.906581 -9.904458 -9.904257 -9.904036 -9.903875 -9.903719 -9.903471 -9.903239 -9.903216 -9.900003 -9.890234 -9.879392 -7.666845 -5.690387 -5.685840 -5.675341 -0.898062 -0.814884 -0.777231 -0.769885 -0.728486 -0.716008 -0.685070 -0.684063 -0.671493 -0.655048 -0.639923 -0.620830 -0.589139 -0.588148 -0.554814 -0.543613 -0.534318 -0.525114 -0.514723 -0.495069 -0.479513 -0.455580 -0.435664 -0.426674 -0.415933 -0.412365 -0.408866 -0.403492 -0.399247 -0.387462 -0.385587 -0.372790 -0.371068 -0.367455 -0.363629 -0.357779 -0.349343 -0.345567 -0.338936 -0.333027 -0.327820 -0.312227 -0.310604 -0.308464 -0.300274 -0.296849 -0.295827 -0.291004 -0.280595 -0.268413 -0.242670 -0.223823 -0.219177 -0.199499 -0.182086 -0.180699 -0.160151 -0.050916 -0.044551 -0.034892 -0.017087 0.020423 0.028311 0.046353 0.050171 0.071448 0.085189 0.096086 0.100211 0.101603 0.106690 0.114256 0.115074 0.122224 0.124248 0.127769 0.133433 0.135316 0.138197 0.144072 0.146693 0.151764 0.156771 0.158861 0.166551 0.170037 0.174697 0.181794 0.185170 0.188272 0.192618 0.199681 0.205646 0.210851 0.215457 0.220212 0.227209 0.231475 0.236814 0.237748 0.255509 0.260561 0.264936 0.275809 0.278311 0.284056 0.287521 0.293928 0.296403 0.300682 0.302214 0.308201 0.311332 0.323316 0.328716 0.331778 0.337855 0.345318 0.347626 0.352866 0.359115 0.361629 0.366106 0.369157 0.371233 0.375636 0.381694 0.389570 0.392825 0.399280 0.402561 0.404600 0.409389 0.413672 0.420677 0.426658 0.429391 0.431335 0.436450 0.440331 0.443128 0.456464 0.465433 0.471325 0.472578 0.495896 0.496903 0.502320 0.520527 0.524683 0.529437 0.549800 0.561612 0.574124 0.580820 0.590864 0.599711 0.611366 0.615727 0.622503 0.624993 0.628465 0.634429 0.653299 0.661812 0.668732 0.684260 0.697671 0.724442 0.730545 0.754391 0.767773 0.777969 0.790118 0.812630 0.825802 0.849988 0.856012 0.866285 0.885033 0.916787 0.917698 0.927599 0.942323 0.945567 0.951532 0.967878 0.981080 0.991510 1.007068 1.016418 1.032187 1.037351 1.046624 1.057566 1.072348 1.079003 1.099337 1.107164 1.111977 1.124385 1.131222 1.139673 1.153815 1.162004 1.189879 1.202121 1.224686 1.234556 1.242346 1.295389 1.304356 1.320042 1.330937 1.362297 1.408106 1.454629 1.470335 1.483773 1.487443 5.169232 5.202763 5.258506 7.469584 22.298388 22.332434 22.511956 22.527283 22.530729 22.554327 22.569879 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74107 1.22731 0.97836 1.00770 1.07253 0.89375 1.79210 1.80949 1.79291 0.21210 0.20947 0.21257 0.61591 0.83800 0.61861 0.40992 0.86820 0.52796 1.15912 0.83117 0.82543 0.72445 0.97863 1.00393 1.14032 0.13795 0.17174 0.43541 1.15935 0.83105 0.83031 0.76476 1.15720 0.90823 0.97904 0.41511 0.12837 0.15914 1.17426 0.81409 0.72189 0.68140 0.92288 0.85516 0.89971 0.24539 0.08311 0.16623 1.17430 0.81398 0.74494 0.39299 0.88012 0.90336 0.82720 -0.20288 -0.12811 0.19616 1.17443 0.81412 0.73400 0.55396 0.91229 0.79215 0.85861 0.16937 0.00221 0.02244 1.17430 0.81379 0.74781 0.49240 0.92048 0.88567 0.82010 -0.03096 -0.11816 0.18343 1.17433 0.81395 0.75955 0.31715 0.83182 0.93205 0.83007 -0.04268 -0.03409 0.18448 1.17436 0.81414 0.75211 0.52746 0.93833 0.81742 0.83962 0.21156 0.10955 0.25341 1.17424 0.81428 0.72389 0.70230 0.90615 0.92651 0.87878 0.20492 0.25635 0.15917 1.17438 0.81390 0.75005 0.55582 0.90312 0.92945 0.78090 0.01842 0.25095 0.23233 1.17433 0.81415 0.74594 0.52759 0.90333 0.91899 0.80934 0.03424 0.16455 0.24993 1.17442 0.81400 0.73644 0.63664 0.84785 0.90243 0.81805 0.03949 0.05674 0.22720 1.17441 0.81408 0.75364 0.52631 0.92215 0.89882 0.78152 0.07935 0.04017 0.20932 1.17429 0.81443 0.73344 0.68620 0.87344 0.93151 0.87060 0.17195 0.22535 0.15584 1.17435 0.81408 0.71450 0.86213 0.88853 0.94352 0.80465 0.14840 0.30048 0.16462 1.17441 0.81403 0.75647 0.38011 0.89508 0.91336 0.77121 -0.19196 -0.21571 0.20736 1.17441 0.81406 0.75406 0.54741 0.91247 0.93355 0.75938 0.03013 0.20609 0.24722 1.17441 0.81406 0.75415 0.54693 0.93068 0.91598 0.75861 0.14493 0.09375 0.24333 1.17442 0.81416 0.75636 0.51518 0.92800 0.91947 0.75529 0.09380 0.02025 0.24367 1.17442 0.81416 0.75634 0.51492 0.91104 0.93606 0.75574 -0.03490 0.14666 0.24615 1.17443 0.81418 0.75593 0.53045 0.93234 0.91196 0.75604 0.11945 -0.00109 0.24490 0.51162 0.26655 0.51329 0.26827 0.51601 0.28177 0.51454 0.21552 0.49395 0.20122 0.51122 0.28152 0.50825 0.27322 0.50950 0.25026 0.51358 0.22565 0.50619 0.22892 0.51453 0.25605 0.51398 0.24025 0.51461 0.25930 0.51279 0.26759 0.50993 0.29906 0.51024 0.21903 0.51094 0.22150 0.51574 0.25014 0.51575 0.25019 0.51610 0.25872 0.51613 0.25896 0.51595 0.25622 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 41 42 43 44 S N N 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 H H H H H H H H H H 0.172051 -0.408157 -0.332562 -0.564122 0.397930 -0.033595 0.111141 0.233369 -0.437947 -0.746589 -0.409320 -0.342379 -0.253249 -0.199763 -0.637047 -0.815259 0.495641 -0.378771 -0.376825 -0.220595 -0.220589 -0.238584 0.221830 0.218433 0.202223 0.269932 0.304830 0.207261 0.218524 0.240233 0.260763 0.264894 0.229419 0.245765 0.226094 0.219628 0.191013 0.270731 0.267557 0.234114 0.234055 0.225177 0.224912 0.227832 0.00000 7.58947902e-01 -3.55941092e-01 1.11226683e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9291 -0.9047 2.8271 3.5401 -123.3462 -116.8638 -146.0794 -11.5619 4.0454 -5.0326 5.4169 11.8993 -17.3162 -11.5619 4.0454 -5.0326 -34.5090 -36.4853 14.4380 21.6379 -71.2407 37.4933 24.0180 2.8780 32.3969 2.0208 -10188.9031 -2894.3529 -628.9867 -423.1846 191.5816 -161.5490 -48.5374 -1.0224 -1.2496 -2172.4020 -2147.6905 -670.5714 -57.1993 95.0893 40.6851 0 -1243.5479822 5.551E-9 5.055E-5 4.0273483,8.8468411,-12.8741894,-8.5960201,3.0076485,-3.7416151 C01 [X(C19H22N2S1)] 0.7589479 -0.3559411 1.1122668 @ 0.000011144 -0.000032735 -0.000196595 -0.000026772 0.000050506 -0.000020392 0.000169577 0.000007876 0.000018155 -0.000019117 0.000035323 0.000014062 -0.000027975 -0.000017678 0.000050267 -0.000114561 -0.000057034 -0.000008608 0.000041921 -0.000018844 0.000038849 0.000025942 0.000052010 -0.000021212 -0.000012471 -0.000033142 -0.000046599 0.000052820 -0.000014369 -0.000037870 -0.000073327 0.000035439 -0.000018829 0.000032915 -0.000001070 -0.000015769 0.000198597 -0.000086818 0.000072615 -0.000096306 0.000038760 -0.000030470 -0.000124468 -0.000035372 -0.000065546 -0.000176621 0.000093100 0.000270363 0.000010746 -0.000009142 -0.000014472 0.000020787 0.000005906 0.000000755 -0.000002592 -0.000005572 -0.000002700 0.000012672 0.000012893 -0.000001893 0.000013669 -0.000020285 0.000000170 0.000009154 -0.000012731 0.000001391 -0.000001820 -0.000004470 0.000002456 0.000016482 -0.000021394 0.000007384 0.000034666 0.000018128 0.000009971 -0.000011869 -0.000005118 0.000010185 -0.000002534 0.000016231 0.000021844 -0.000000479 -0.000004811 -0.000005921 -0.000019374 -0.000000858 0.000020487 -0.000010409 0.000009601 0.000000177 0.000006203 -0.000017810 0.000001412 -0.000056991 0.000007703 0.000016450 0.000009385 0.000011124 0.000005948 0.000017069 0.000015106 0.000003836 0.000005938 0.000016199 0.000017267 0.000007234 -0.000007747 -0.000000120 0.000048466 0.000010172 0.000007086 0.000014981 -0.000019919 -0.000047862 0.000019935 -0.000004223 -0.000049907 -0.000005679 0.000011968 0.000000514 -0.000012859 -0.000006744 -0.000000252 0.000007124 0.000006305 -0.000002112 -0.000002346 -0.000010973 -0.000001647 0.000011144 -0.000005493 -0.000002867 288.28169999999983 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000021726 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.28169999999983 0 1 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30744.inp" -scrdir="/scratch/" chk=000021726-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 000021726 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 32 14 14 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 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000270 0.000051 0.024877 0.005217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.486982e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.5516044747 272 628 272 83 83 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 44 44 44 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 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.021220 0.000000 6.952642 6.061362 0.000000 6.032542 3.758755 2.491498 0.000000 5.462779 2.294016 3.848939 1.507938 0.000000 6.160306 4.682270 1.482947 1.562529 2.576694 0.000000 4.143865 2.282415 4.660748 2.649159 1.456455 3.380338 0.000000 4.647544 1.397480 5.959415 3.805817 2.340119 4.589609 1.441359 0.000000 6.413144 1.406109 4.925381 2.599966 1.394846 3.636045 2.280238 2.284054 0.000000 7.185066 4.765915 2.464285 2.560081 3.159283 1.540036 4.091058 4.971418 3.720294 0.000000 2.822482 3.618183 4.800832 3.337110 2.642043 3.738807 1.420422 2.464683 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4.183613 3.345757 3.496595 3.234188 5.346046 4.609862 5.498025 2.772875 6.631903 7.775239 9.009744 7.853310 10.136757 9.122644 10.191247 1.773685 0.000000 5.222354 4.686308 2.154159 2.180154 2.733892 1.120750 3.026255 4.285358 3.921059 2.169793 3.043012 5.264143 4.280289 5.241727 2.685853 5.366433 6.477203 7.815007 6.454957 8.920738 7.755041 8.898431 3.078356 2.570146 0.000000 7.491263 2.176563 5.182762 3.013056 2.246329 4.025161 3.349872 3.309929 1.088847 3.846163 4.736736 4.654289 5.735777 5.702763 6.144540 8.109843 9.559926 10.596297 10.064320 11.935615 11.465046 12.335120 2.752774 3.837549 4.544644 0.000000 6.775887 1.017245 6.987104 4.689396 3.269416 5.605719 3.267410 2.153756 2.160614 5.528135 4.548002 2.919056 4.934839 4.281477 7.723799 7.343385 8.845763 9.612475 9.677333 11.016379 11.072876 11.686658 4.910441 5.314547 5.645543 2.557175 0.000000 7.488132 5.649259 2.763469 3.530495 4.126437 2.198404 4.857396 5.739456 4.725369 1.107063 5.291781 6.824815 6.430433 7.111842 4.028566 7.236251 8.312876 9.632258 8.231763 10.708652 9.466564 10.638067 3.772863 4.352140 2.502708 4.885727 6.391161 0.000000 8.132779 5.167519 2.687413 2.842324 3.612873 2.181804 4.787615 5.604231 3.957567 1.106438 5.559754 6.901277 6.844267 7.425980 4.145276 8.252046 9.445839 10.747812 9.457587 11.895652 10.742185 11.896938 2.557413 3.777050 3.094035 3.786017 5.847664 1.794460 0.000000 6.968427 3.948641 3.427863 2.772583 2.803083 2.187245 3.633261 4.248298 3.074796 1.103122 4.458489 5.425775 5.567904 5.979836 4.659587 6.926264 8.217101 9.436562 8.426760 10.656701 9.772194 10.810951 3.012963 3.818808 2.526970 3.247591 4.631460 1.788091 1.794412 0.000000 2.939522 4.479286 4.140710 3.164771 2.989773 3.347465 2.196898 3.469521 4.259335 4.571622 1.095017 3.978802 2.172288 3.459823 3.828992 3.834604 4.979961 6.178003 5.222775 7.333421 6.547629 7.496420 4.252114 2.838062 2.593420 5.225292 5.458536 5.052918 5.402796 4.562677 0.000000 7.594266 6.732920 1.027738 3.361999 4.626149 2.086508 5.425709 6.668907 5.606037 2.500472 5.555043 7.798352 6.847028 7.857491 2.087523 7.700707 8.582266 9.985791 8.220405 10.924691 9.335864 10.636666 3.532753 3.640893 2.640319 5.792075 7.622138 2.404601 2.665758 3.573017 4.903558 0.000000 5.015460 2.904723 8.088188 6.001770 4.535689 6.702316 3.499298 2.198044 4.227384 6.972084 3.979594 1.095650 3.464586 2.180386 8.438620 5.537440 6.946108 7.397495 8.053533 8.795801 9.354859 9.687928 6.658184 6.313648 6.256444 5.080850 2.883652 7.623626 7.646474 6.127229 5.074320 8.755333 0.000000 2.935904 4.702198 8.186304 6.534518 5.357588 6.987788 3.930634 3.414522 5.683205 7.611740 3.449948 2.174265 2.180263 1.095135 8.143578 3.541280 4.761853 5.055029 5.975880 6.419220 7.167749 7.361362 7.455414 6.543640 6.228123 6.723862 5.080968 8.085321 8.483798 6.993100 4.344658 8.854773 2.513807 0.000000 6.240833 6.466991 2.131500 2.939234 4.202831 2.859944 4.698182 6.110175 5.471946 4.300895 4.474051 7.108769 5.735992 6.929788 1.105212 7.034254 7.847327 9.175195 7.530246 10.082738 8.610537 9.834026 3.386310 2.201468 3.089887 5.908962 7.451078 4.751314 4.569409 5.031025 3.589964 2.983856 8.156033 7.878574 0.000000 7.370357 7.796207 2.116902 4.144035 5.511352 3.440540 6.072670 7.486369 6.729962 4.547888 5.812262 8.490765 7.035235 8.275417 1.104447 7.820418 8.462701 9.850821 7.897469 10.629741 8.847119 10.181676 4.436927 3.735867 3.694168 7.060932 8.770254 4.632782 4.736354 5.505712 4.871063 2.351305 9.542758 9.202833 1.776715 0.000000 5.671545 6.813480 2.182593 3.603418 4.641990 2.793067 4.834937 6.257304 5.981466 4.096268 4.318683 7.092907 5.430444 6.721829 1.118898 6.022319 6.692915 8.085670 6.209073 8.917788 7.256821 8.557039 4.314023 3.217859 2.496101 6.554118 7.819573 4.166045 4.681463 4.832088 3.325955 2.616939 8.169072 7.592770 1.791882 1.800598 0.000000 2.476670 6.307497 6.392511 6.037133 5.608669 5.573931 4.503765 5.088369 6.561771 6.254341 3.403421 4.822684 2.947556 3.806078 6.146123 1.101873 2.179703 3.428829 2.714418 4.610184 4.105686 4.883268 7.124360 6.036340 4.468190 7.568886 7.073794 6.217383 7.333272 6.046906 3.380023 6.732245 5.660788 4.055088 6.362167 7.011941 5.215886 0.000000 2.481047 6.421902 7.891322 7.095342 6.330968 6.897596 5.006784 5.121306 7.035234 7.483850 4.032996 4.373545 2.987658 3.218101 7.711345 1.101954 2.179247 2.713091 3.429758 4.105401 4.610957 4.883641 8.161232 7.123385 5.852649 8.083930 7.006099 7.557618 8.543314 7.061842 4.404906 8.306486 4.954262 2.987146 7.788402 8.640965 6.851027 1.799836 0.000000 3.679447 8.689543 10.015021 9.342798 8.636885 9.176028 7.258643 7.338371 9.374362 9.885928 6.139808 6.388322 4.941752 5.096220 9.592126 2.747109 2.177592 1.096798 3.435910 2.178614 3.919613 3.443089 10.430105 9.200312 8.107459 10.445962 9.216811 9.915909 10.948276 9.531662 6.373025 10.435029 6.802184 4.450041 9.609842 10.421281 8.637030 3.752126 2.502696 0.000000 3.657436 8.479949 6.970636 7.324806 7.327380 6.658026 6.406926 7.276797 8.500330 7.549740 5.128259 7.119688 4.873056 5.986991 6.291062 2.744817 2.177648 3.435818 1.096795 3.919612 2.178457 3.443101 8.392294 7.069692 5.588422 9.464534 9.336450 7.338281 8.574474 7.667117 4.610456 7.194160 8.017745 6.152778 6.595653 6.854036 5.187904 2.505111 3.753268 4.341139 0.000000 5.615825 11.099552 11.649678 11.336570 10.820203 11.025721 9.497081 9.735151 11.682498 11.808139 8.257527 8.851497 7.177334 7.520477 11.031445 4.719600 3.451713 2.176995 3.918736 1.095913 3.440062 2.180034 12.441404 11.088575 9.927898 12.754191 11.676439 11.711162 12.882953 11.590359 8.266237 11.988392 9.297882 6.898237 11.107935 11.701529 9.985720 5.560559 4.806107 2.506541 5.015517 0.000000 5.601662 10.936079 9.161373 9.738409 9.805277 9.035459 8.862320 9.688848 10.992586 9.931731 7.534889 9.393846 7.130311 8.151472 8.317947 4.718288 3.451774 3.918761 2.176875 3.439987 1.095939 2.180076 10.787925 9.393881 8.000831 11.962530 11.771299 9.623405 10.934333 10.110428 6.996165 9.300822 10.222165 8.103556 8.629792 8.672619 7.208599 4.806788 5.561752 5.015546 2.506557 4.347422 0.000000 6.367376 12.059634 11.298621 11.508583 11.314385 10.973926 10.162263 10.721527 12.375312 11.833961 8.823335 10.110636 8.052471 8.770948 10.506662 5.450562 3.943398 3.443398 3.443269 2.181867 2.181961 1.095886 12.599793 11.175859 9.890964 13.411407 12.780900 11.594811 12.883624 11.840057 8.521092 11.517587 10.757960 8.405099 10.703315 10.969527 9.406963 5.959394 5.959903 4.349040 4.348982 2.513578 2.513492 0.000000 C19H22N2S 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 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:10,15,22,20,21,18,19,14,12,4,11,9,16,6,17,5,13,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s7;s2s5;s6;s7;s8;s1s11;s12s13;s3;s1;s16;s17;s17;s18;s19;s20s21;s4;s4;s6;s9;s2;s10;s10;s10;s11;s3;s12;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3752250 0.1175471 0.0948743 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= 16290 NPrTT= 81530 LenC2= 13407 LenP2D= 40940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.38D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1243.17285984027 -1243.27023979585 -0.097379955579 -1243.49320100788 -0.222961212025 -1243.49801328920 -0.004812281318 -1243.54576276954 -0.047749480342 -1243.54782874959 -0.002065980049 -1243.54793230547 -0.000103555881 -1243.54797013961 -0.000037834137 -1243.54797356583 -0.000003426227 -1243.54797143570 0.000002130138 -1243.54797876579 -0.000007330093 -1243.54797678070 0.000001985088 -1243.54797913918 -0.000002358475 -1243.54797920252 -0.000000063344 -1243.54797920289 -0.000000000369 -1243.54797920294 -0.000000000050 -1243.54797920293 0.000000000010 -1243.54797920 17 1.237992869636e+03 -6.415013974735e+03 2.180921521421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.87D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.40D+02 2.47D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.40D-01 5.27D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.21D-04 1.09D-03. 81 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.32D-08 1.76D-05. 10 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.19D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.69D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.374 -17.241 250.242 10.226 -13.620 139.156 601.283 -23.056 470.446 31.295 -43.484 239.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5601.600S 2017-04-26T04:35:06.000+02:00 -88.06621 -14.04472 -13.97342 -9.94002 -9.93118 -9.92313 -9.92202 -9.92069 -9.91574 -9.90927 -9.90658 -9.90446 -9.90426 -9.90404 -9.90387 -9.90372 -9.90347 -9.90324 -9.90322 -9.90000 -9.89023 -9.87939 -7.66685 -5.69039 -5.68584 -5.67534 -0.89806 -0.81488 -0.77723 -0.76988 -0.72849 -0.71601 -0.68507 -0.68406 -0.67149 -0.65505 -0.63992 -0.62083 -0.58914 -0.58815 -0.55481 -0.54361 -0.53432 -0.52511 -0.51472 -0.49507 -0.47951 -0.45558 -0.43566 -0.42667 -0.41593 -0.41237 -0.40887 -0.40349 -0.39925 -0.38746 -0.38559 -0.37279 -0.37107 -0.36746 -0.36363 -0.35778 -0.34934 -0.34557 -0.33894 -0.33303 -0.32782 -0.31223 -0.31060 -0.30846 -0.30027 -0.29685 -0.29583 -0.29100 -0.28060 -0.26841 -0.24267 -0.22382 -0.21918 -0.19950 -0.18209 -0.18070 -0.16015 -0.05092 -0.04455 -0.03489 -0.01709 0.02042 0.02831 0.04635 0.05017 0.07145 0.08519 0.09609 0.10021 0.10160 0.10669 0.11426 0.11508 0.12222 0.12425 0.12777 0.13343 0.13532 0.13820 0.14407 0.14669 0.15176 0.15677 0.15886 0.16655 0.17004 0.17470 0.18180 0.18517 0.18827 0.19262 0.19968 0.20565 0.21085 0.21546 0.22021 0.22721 0.23148 0.23681 0.23775 0.25551 0.26056 0.26494 0.27581 0.27831 0.28405 0.28752 0.29393 0.29640 0.30068 0.30221 0.30820 0.31133 0.32332 0.32872 0.33178 0.33785 0.34532 0.34763 0.35287 0.35912 0.36163 0.36610 0.36916 0.37123 0.37564 0.38169 0.38957 0.39283 0.39928 0.40256 0.40460 0.40939 0.41367 0.42068 0.42666 0.42939 0.43133 0.43645 0.44033 0.44313 0.45647 0.46543 0.47132 0.47258 0.49590 0.49690 0.50232 0.52053 0.52469 0.52944 0.54980 0.56161 0.57412 0.58082 0.59086 0.59971 0.61137 0.61573 0.62250 0.62499 0.62846 0.63443 0.65330 0.66181 0.66874 0.68426 0.69767 0.72444 0.73055 0.75439 0.76777 0.77797 0.79012 0.81263 0.82580 0.84998 0.85601 0.86629 0.88503 0.91679 0.91770 0.92760 0.94232 0.94557 0.95153 0.96788 0.98108 0.99151 1.00707 1.01642 1.03219 1.03735 1.04662 1.05757 1.07235 1.07901 1.09933 1.10716 1.11198 1.12438 1.13122 1.13967 1.15382 1.16200 1.18988 1.20212 1.22469 1.23456 1.24235 1.29539 1.30436 1.32004 1.33094 1.36230 1.40811 1.45463 1.47034 1.48377 1.48744 5.16923 5.20276 5.25851 7.46958 22.29839 22.33243 22.51196 22.52728 22.53073 22.55433 22.56988 22.58250 22.60290 22.62341 22.65313 22.66032 22.67086 22.67372 22.69367 22.71579 22.75255 22.77703 22.80574 31.49518 31.51771 191.71850 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 41 42 43 44 S N N 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 H H H H H H H H H H 0.172063 -0.408156 -0.332566 -0.564149 0.397936 -0.033554 0.111171 0.233365 -0.437947 -0.746589 -0.409334 -0.342373 -0.253279 -0.199748 -0.637042 -0.815263 0.495630 -0.378772 -0.376820 -0.220596 -0.220593 -0.238581 0.221829 0.218433 0.202208 0.269933 0.304831 0.207261 0.218523 0.240233 0.260756 0.264892 0.229416 0.245764 0.226092 0.219628 0.191010 0.270732 0.267560 0.234118 0.234053 0.225178 0.224914 0.227832 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 N N C C C C C C C C C C C C C C C C C C C 0.172063 -0.103325 -0.067673 -0.123887 0.397936 0.168654 0.111171 0.233365 -0.168014 -0.080571 -0.148578 -0.112957 -0.253279 0.046016 -0.000312 -0.276970 0.495630 -0.144654 -0.142767 0.004582 0.004321 -0.010749 0.00000 7.60808694e-01 -3.68727715e-01 1.10680552e+00 3.54373745e+02 -1.72405764e+01 2.50242415e+02 1.02255205e+01 -1.36203281e+01 1.39156279e+02 -8.2627 -1.8217 -0.0016 -0.0008 -0.0007 4.6874 12.5926 19.7658 24.0378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4991 19.4805 23.8879 31.3836 37.6896 44.7390 73.1572 90.6720 101.5766 144.3572 151.9545 190.2419 200.0979 212.2876 232.4910 251.1738 280.2333 300.0307 328.0306 342.1795 368.5447 384.2121 402.4805 412.8049 427.7066 459.3556 470.5483 483.9862 509.6158 551.3800 565.5426 589.1790 604.8026 617.0053 627.9980 645.4052 667.8882 700.6248 746.9469 765.0416 774.4992 778.8395 791.8610 804.2801 813.3274 837.6043 850.5649 872.9175 887.9820 888.5544 900.0616 921.0155 924.0323 941.5891 975.5598 989.5994 994.4343 1026.4144 1031.0038 1045.2145 1057.6577 1068.0054 1073.2816 1088.0081 1093.7806 1107.4319 1118.9632 1139.6030 1153.3397 1172.1092 1186.7942 1205.9206 1208.6636 1219.5325 1231.1458 1235.6774 1248.5555 1276.3612 1284.4597 1308.8789 1324.4854 1332.9235 1342.1107 1381.0744 1384.8233 1387.0484 1413.0584 1437.3710 1439.9049 1443.5790 1447.8071 1455.5802 1458.5291 1461.1403 1465.1945 1477.1180 1478.8903 1483.5829 1495.7876 1559.2957 1575.4838 1593.0057 1613.0505 1621.5616 2845.9169 2865.2306 2973.7240 2984.1715 3015.8893 3028.9037 3045.0303 3063.7684 3074.9247 3091.5687 3102.9530 3119.9248 3122.5349 3130.7820 3135.3467 3145.4112 3146.5355 3156.6663 3163.4995 3219.8347 3457.0842 3612.9006 5.4086 3.5916 3.2568 3.9290 4.0523 4.9902 4.1808 5.1044 1.9190 5.5440 3.6554 2.6433 1.5783 1.2434 4.9957 2.5181 3.1563 3.8027 2.3184 4.0774 7.1138 2.7695 2.7992 3.6295 2.8776 2.3773 3.8456 3.3839 1.2277 5.6427 4.0759 2.9127 1.8461 6.3355 3.6824 4.3487 4.7427 1.6586 4.4364 4.5354 2.3156 3.4401 1.5946 2.2700 2.0878 2.1932 1.2506 2.9574 1.6549 1.7395 1.4582 1.7456 1.4648 1.3301 1.3916 5.5676 1.3514 2.1889 1.8051 2.1102 2.3392 1.4563 1.6814 2.8563 1.5203 1.3604 1.1116 1.3333 3.4283 1.0518 1.1119 1.5816 1.9175 1.6514 1.7551 2.0440 1.3955 1.5945 1.8884 1.9376 1.2796 1.3699 1.3686 1.2884 8.6578 5.7625 2.1551 1.1667 2.2326 3.6619 1.2666 3.8351 1.1225 1.1386 1.0548 1.0710 1.0597 2.3691 1.0478 6.6518 6.2918 6.1029 6.1486 6.9936 1.0812 1.0572 1.0365 1.0606 1.0744 1.0571 1.1005 1.0991 1.0990 1.0983 1.1092 1.0848 1.0879 1.0880 1.0920 1.0922 1.0964 1.0967 1.1017 1.0983 1.0749 1.0809 0.0005 0.0008 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