Gaussian 09 GINC-KIMIK2021 CBGUSER 000210223 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.28169999999983 1 1 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3708.inp" -scrdir="/scratch/" chk=000210223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210223 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 5 6 4 5 9 12 21 22 6 8 7 13 10 11 16 17 23 24 25 14 26 15 27 14 15 28 29 30 31 32 18 33 19 34 20 35 20 36 43 37 38 39 40 41 42 1.7445 1.7467 1.4331 1.3572 1.4753 1.3664 1.48 1.4801 1.3675 1.4713 1.4275 1.4644 1.4202 1.4218 1.4031 1.4035 1.1081 1.1105 1.1072 1.3748 1.0927 1.3748 1.0941 1.4367 1.4362 1.1081 1.1077 1.1019 1.0883 1.0887 1.3974 1.0895 1.3971 1.0897 1.3992 1.0918 1.3994 1.0918 1.0923 1.1048 1.1062 1.106 1.1062 1.1063 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 12 12 21 2 2 6 1 1 2 1 1 4 5 5 10 4 4 16 2 2 2 23 23 24 7 7 14 7 7 15 3 3 14 6 6 6 28 28 29 10 10 12 11 11 12 8 8 18 8 8 19 16 16 20 17 17 20 18 18 19 3 3 3 37 37 38 3 3 3 40 40 41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 5 9 9 21 22 22 6 8 8 2 7 7 4 13 13 10 11 11 16 17 17 23 24 25 24 25 25 14 26 26 15 27 27 14 15 15 28 29 30 29 30 30 12 31 31 12 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 43 43 37 38 39 38 39 39 40 41 42 41 42 42 92.5642 114.2866 121.231 124.4809 121.7648 121.7385 116.4915 112.8734 120.0734 127.0516 109.9787 120.888 129.1305 110.2744 120.5222 129.203 121.7342 120.1321 118.0979 119.7519 119.6806 120.5587 111.3077 110.7186 111.0881 107.4015 108.831 107.3349 121.474 119.206 119.3019 121.3619 119.4315 119.196 121.1055 121.0961 117.7984 111.5779 111.6704 114.3334 105.7786 106.4287 106.504 120.5879 119.4053 120.0031 120.6728 119.3003 120.027 119.4723 120.443 120.0826 119.4771 120.4235 120.0978 120.177 119.8978 119.9247 120.1708 119.9058 119.923 120.144 119.9331 119.9226 111.1944 111.1741 111.1322 107.1585 107.1427 108.8631 111.128 111.1641 111.211 108.8233 107.146 107.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 5 9 9 4 4 9 9 4 4 4 5 5 5 21 21 22 22 12 12 12 22 22 22 12 12 12 21 21 21 2 2 8 8 2 2 6 6 1 1 2 2 1 1 1 4 4 4 5 5 11 11 5 5 10 10 4 4 17 17 4 4 16 16 7 7 26 26 7 7 27 27 3 3 15 15 3 3 14 14 8 8 33 33 8 8 34 34 16 16 35 35 17 17 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 7 4 13 6 8 6 8 1 7 1 7 23 24 25 23 24 25 14 15 14 15 37 38 39 37 38 39 40 41 42 40 41 42 1 13 1 13 16 17 16 17 10 11 10 11 28 29 30 28 29 30 14 26 14 26 15 27 15 27 18 33 18 33 19 34 19 34 12 31 12 31 12 32 12 32 10 31 10 31 11 32 11 32 20 35 20 35 20 36 20 36 19 43 19 43 18 43 18 43 0.1044 179.545 -0.9771 179.2199 -1.5699 178.8596 178.0178 -1.5526 0.7777 -178.6035 -178.7947 1.8242 -155.5188 -36.13 83.0321 24.0254 143.4141 -97.4237 0.3383 -179.705 179.4839 -0.5595 -179.6761 61.0142 -60.4141 1.1358 -118.1739 120.3978 60.0856 -61.2822 179.3598 -120.7261 117.9061 -1.4518 1.5739 -178.6451 -178.8918 0.8891 -88.1369 92.94 92.3589 -86.5642 -133.9091 43.8714 45.4132 -136.8063 121.1162 -120.7328 0.2768 -58.6453 59.5057 -179.4847 178.3981 -0.0463 0.5741 -177.8704 -178.8846 2.311 -1.0244 -179.8287 -179.048 0.4256 -0.1346 179.3391 179.0601 -0.4885 0.1458 -179.4028 0.0828 -179.2165 178.5258 -0.7735 0.8078 -179.205 179.6149 -0.3979 179.6424 -1.0625 -0.3156 178.9795 179.9142 -0.0729 -0.1278 179.8852 0.0197 179.7787 -179.4559 0.3031 -0.0423 -179.8165 179.5078 -0.2663 0.0829 179.8655 -179.6761 0.1066 -0.0715 -179.8541 179.7027 -0.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 13148 LenP2D= 40724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00254 0.00524 0.00633 0.00660 0.01007 0.01066 0.01369 0.01635 0.01670 0.01734 0.01808 0.01850 0.01893 0.01940 0.01952 0.02024 0.02057 0.02079 0.02088 0.02099 0.02102 0.02107 0.02110 0.02113 0.02129 0.02132 0.02182 0.02206 0.02259 0.02581 0.02929 0.07069 0.07079 0.07341 0.07364 0.07368 0.07431 0.07586 0.07604 0.15085 0.15860 0.15937 0.15957 0.15988 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16020 0.16033 0.16041 0.16069 0.16095 0.16210 0.16223 0.16390 0.21901 0.21995 0.21998 0.22390 0.23003 0.23322 0.23775 0.24582 0.24905 0.24949 0.25014 0.25127 0.25300 0.25540 0.25652 0.26922 0.27901 0.30453 0.32540 0.32562 0.32787 0.32905 0.32993 0.32999 0.33012 0.33023 0.33058 0.33158 0.33199 0.33581 0.33858 0.34353 0.34501 0.34551 0.34587 0.34604 0.34611 0.34691 0.34871 0.34969 0.34983 0.35028 0.35471 0.36567 0.37690 0.38431 0.39366 0.40923 0.41280 0.41677 0.41776 0.42259 0.44783 0.45231 0.45794 0.45840 0.47266 0.47411 0.50400 0.50893 0.52603 0.58485 RFO step: Lambda=-1.07471557D-07. 1 2 3 0.00168745 0.00000147 0.00000000 0.00000093 0.00000022 0.00000022 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 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 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 3.39997 3.43271 2.71083 2.59504 2.80697 2.60438 2.79216 2.79300 2.60687 2.80787 2.72564 2.83188 2.71210 2.71203 2.68698 2.68430 2.07899 2.07795 2.08298 2.63515 2.06677 2.63156 2.07220 2.72171 2.72312 2.08228 2.08946 2.08778 2.06418 2.06390 2.66638 2.07201 2.66887 2.07107 2.67441 2.06873 2.67169 2.06863 2.06890 2.07739 2.09135 2.09031 2.09093 2.09035 2.07737 1.58318 2.02108 2.10426 2.14844 2.10282 2.10225 2.07810 1.97278 2.11265 2.19773 1.91708 2.11647 2.24964 1.93008 2.08873 2.26385 2.15292 2.08768 2.04093 2.10656 2.09309 2.08320 1.90634 1.89304 1.94330 1.91250 1.91393 1.89443 2.12279 2.10057 2.05801 2.12842 2.08654 2.06770 2.11958 2.11820 2.04540 1.91901 1.94889 1.94713 1.88414 1.88540 1.87683 2.11649 2.06933 2.09710 2.11211 2.07161 2.09941 2.09775 2.09490 2.09017 2.09885 2.08952 2.09475 2.09745 2.09029 2.09539 2.09645 2.09035 2.09639 2.09267 2.09480 2.09571 1.90819 1.94555 1.94284 1.88454 1.88353 1.89725 1.94426 1.94409 1.90820 1.89702 1.88424 1.88409 -0.00782 3.13263 -0.01192 -3.12192 -0.03646 3.11288 2.96262 -0.17123 0.02596 -3.11438 -2.96913 0.17372 -2.54035 -0.45679 1.62658 0.44801 2.53156 -1.66825 -0.01502 3.13252 3.11881 -0.01685 -3.10652 1.09442 -1.02721 0.04274 -2.03951 2.12204 1.07631 -1.04500 -3.12579 -2.07294 2.08893 0.00814 0.02826 3.13417 -3.12152 -0.01562 -1.11771 2.05164 2.03268 -1.08115 -2.59531 0.48259 0.54490 -2.66039 3.00122 -1.19099 0.90980 -0.10193 1.98905 -2.19334 3.09198 0.01643 0.01249 -3.06305 -3.10355 0.07349 -0.02163 -3.12778 -3.11757 -0.00511 -0.00359 3.10887 3.11679 -0.03650 0.00259 3.13248 0.00595 -3.11084 3.08304 -0.03375 0.01226 -3.11771 3.11878 -0.01119 3.13173 -0.03506 -0.01557 3.10083 -3.14072 -0.01094 0.00657 3.13635 0.00134 3.13125 -3.11119 0.01871 0.00065 3.13949 -3.12920 0.00963 0.00193 3.13910 -3.12794 0.00924 -0.00292 -3.14010 3.14144 0.00426 0.00003 0.00005 -0.00007 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00006 0.00006 -0.00003 0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 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 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-0.00021 0.00026 0.00022 0.00023 0.00007 0.00003 0.00003 0.00040 0.00017 0.00000 -0.00024 -0.00003 -0.00005 0.00041 0.00039 0.00041 0.00037 0.00053 0.00048 -0.00024 -0.00021 -0.00026 0.00002 0.00004 0.00000 -0.00023 -0.00017 -0.00018 -0.00012 0.00026 0.00008 0.00022 0.00004 0.00002 0.00023 0.00004 0.00025 -0.00003 -0.00011 -0.00005 -0.00012 0.00006 0.00011 0.00002 0.00007 -0.00013 -0.00021 0.00004 -0.00003 0.00048 0.00042 0.00003 -0.00003 -0.00044 -0.00037 0.00001 0.00008 0.00000 0.00000 -0.00021 -0.00021 0.00002 -0.00002 0.00009 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00004 0.00006 0.00008 0.00005 0.00009 -0.00015 -0.00003 0.00010 0.00009 -0.00006 -0.00002 0.00003 0.00000 0.00008 0.00018 0.00000 -0.00005 0.00000 -0.00006 0.00001 -0.00007 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00005 -0.00007 0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00012 -0.00010 -0.00009 0.00003 0.00006 0.00010 -0.00001 -0.00009 0.00000 -0.00020 0.00020 -0.00010 0.00015 -0.00005 0.00017 -0.00019 0.00000 0.00002 -0.00008 0.00006 -0.00006 -0.00003 -0.00013 0.00013 0.00008 0.00002 -0.00003 0.00014 -0.00011 0.00002 0.00000 -0.00002 -0.00007 0.00007 0.00000 0.00002 -0.00011 -0.00009 0.00009 0.00001 0.00009 0.00002 -0.00004 0.00001 -0.00001 -0.00008 0.00009 -0.00002 -0.00005 0.00007 -0.00004 -0.00007 0.00010 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00000 -0.00002 -0.00005 -0.00002 0.00025 0.00101 -0.00032 -0.00035 -0.00014 0.00029 -0.00001 0.00043 -0.00012 -0.00096 -0.00027 -0.00111 0.00074 0.00084 0.00076 0.00089 0.00099 0.00092 -0.00021 0.00032 -0.00043 0.00010 -0.00047 -0.00050 -0.00048 -0.00026 -0.00028 -0.00027 0.00041 0.00038 0.00038 0.00020 0.00016 0.00016 0.00032 0.00035 -0.00014 -0.00011 0.00226 0.00228 0.00276 0.00278 -0.00015 -0.00052 0.00078 0.00040 -0.00183 -0.00178 -0.00180 -0.00185 -0.00180 -0.00182 -0.00036 -0.00046 0.00002 -0.00009 0.00045 0.00038 0.00010 0.00003 0.00016 0.00022 0.00013 0.00020 -0.00012 -0.00030 -0.00010 -0.00027 -0.00010 -0.00004 0.00001 0.00007 -0.00014 -0.00005 -0.00007 0.00002 0.00056 0.00051 0.00006 0.00001 -0.00045 -0.00054 0.00006 -0.00003 -0.00007 -0.00016 -0.00014 -0.00022 0.00001 -0.00013 0.00019 0.00005 -0.00002 -0.00002 0.00007 0.00007 0.00005 0.00005 0.00019 0.00019 3.40003 3.43280 2.71068 2.59500 2.80707 2.60447 2.79210 2.79298 2.60691 2.80787 2.72571 2.83207 2.71210 2.71197 2.68698 2.68424 2.07901 2.07788 2.08298 2.63517 2.06673 2.63157 2.07220 2.72166 2.72308 2.08226 2.08941 2.08771 2.06419 2.06388 2.66637 2.07207 2.66885 2.07107 2.67440 2.06873 2.67168 2.06863 2.06890 2.07740 2.09136 2.09031 2.09093 2.09036 2.07738 1.58318 2.02108 2.10438 2.14833 2.10273 2.10228 2.07815 1.97288 2.11264 2.19763 1.91707 2.11627 2.24984 1.92998 2.08888 2.26379 2.15309 2.08749 2.04093 2.10658 2.09302 2.08326 1.90628 1.89301 1.94317 1.91263 1.91401 1.89445 2.12276 2.10071 2.05790 2.12844 2.08654 2.06768 2.11951 2.11826 2.04540 1.91903 1.94878 1.94704 1.88423 1.88541 1.87692 2.11651 2.06929 2.09712 2.11210 2.07153 2.09950 2.09774 2.09485 2.09023 2.09881 2.08946 2.09486 2.09741 2.09028 2.09543 2.09645 2.09033 2.09640 2.09270 2.09480 2.09568 1.90821 1.94557 1.94283 1.88454 1.88352 1.89724 1.94431 1.94414 1.90820 1.89700 1.88419 1.88407 -0.00757 3.13364 -0.01225 -3.12227 -0.03660 3.11317 2.96262 -0.17080 0.02584 -3.11533 -2.96941 0.17260 -2.53961 -0.45596 1.62734 0.44890 2.53255 -1.66733 -0.01522 3.13283 3.11838 -0.01675 -3.10699 1.09392 -1.02770 0.04248 -2.03979 2.12178 1.07673 -1.04462 -3.12542 -2.07274 2.08909 0.00830 0.02858 3.13452 -3.12166 -0.01572 -1.11545 2.05393 2.03544 -1.07837 -2.59546 0.48206 0.54568 -2.65999 2.99939 -1.19277 0.90800 -0.10378 1.98724 -2.19517 3.09162 0.01598 0.01251 -3.06313 -3.10310 0.07386 -0.02152 -3.12775 -3.11742 -0.00489 -0.00345 3.10907 3.11667 -0.03680 0.00249 3.13221 0.00585 -3.11089 3.08305 -0.03369 0.01212 -3.11776 3.11871 -0.01117 3.13229 -0.03455 -0.01551 3.10084 -3.14116 -0.01147 0.00663 3.13632 0.00127 3.13109 -3.11133 0.01849 0.00067 3.13936 -3.12902 0.00968 0.00191 3.13909 -3.12787 0.00931 -0.00288 -3.14005 -3.14156 0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.008654 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.239757e-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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 5 6 4 5 9 12 21 22 6 8 7 13 10 11 16 17 23 24 25 14 26 15 27 14 15 28 29 30 31 32 18 33 19 34 20 35 20 36 43 37 38 39 40 41 42 1.7992 1.8165 1.4345 1.3732 1.4854 1.3782 1.4775 1.478 1.3795 1.4859 1.4423 1.4986 1.4352 1.4351 1.4219 1.4205 1.1002 1.0996 1.1023 1.3945 1.0937 1.3926 1.0966 1.4403 1.441 1.1019 1.1057 1.1048 1.0923 1.0922 1.411 1.0965 1.4123 1.096 1.4152 1.0947 1.4138 1.0947 1.0948 1.0993 1.1067 1.1061 1.1065 1.1062 1.0993 -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 = 0.0|-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 5 4 4 5 12 12 21 2 2 6 1 1 2 1 1 4 5 5 10 4 4 16 2 2 2 23 23 24 7 7 14 7 7 15 3 3 14 6 6 6 28 28 29 10 10 12 11 11 12 8 8 18 8 8 19 16 16 20 17 17 20 18 18 19 3 3 3 37 37 38 3 3 3 40 40 41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 5 9 9 21 22 22 6 8 8 2 7 7 4 13 13 10 11 11 16 17 17 23 24 25 24 25 25 14 26 26 15 27 27 14 15 15 28 29 30 29 30 30 12 31 31 12 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 43 43 37 38 39 38 39 39 40 41 42 41 42 42 90.7098 115.7991 120.5654 123.0963 120.4827 120.4498 119.0661 113.032 121.0457 125.9206 109.8404 121.2648 128.8947 110.5856 119.6753 129.7089 123.3533 119.6151 116.9369 120.6972 119.9254 119.3585 109.2254 108.4633 111.3428 109.5784 109.6602 108.543 121.6269 120.3537 117.9155 121.9494 119.55 118.4704 121.4429 121.3637 117.1927 109.9513 111.6633 111.5626 107.9533 108.0254 107.5343 121.2657 118.5638 120.1551 121.0149 118.6943 120.2874 120.1925 120.0289 119.7577 120.2553 119.7209 120.0204 120.1749 119.7645 120.0572 120.1175 119.7679 120.1144 119.901 120.0229 120.0756 109.3313 111.472 111.3163 107.9762 107.9184 108.7045 111.3979 111.3884 109.3321 108.6912 107.9591 107.9506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 5 5 9 9 4 4 9 9 4 4 4 5 5 5 21 21 22 22 12 12 12 22 22 22 12 12 12 21 21 21 2 2 8 8 2 2 6 6 1 1 2 2 1 1 1 4 4 4 5 5 11 11 5 5 10 10 4 4 17 17 4 4 16 16 7 7 26 26 7 7 27 27 3 3 15 15 3 3 14 14 8 8 33 33 8 8 34 34 16 16 35 35 17 17 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 7 4 13 6 8 6 8 1 7 1 7 23 24 25 23 24 25 14 15 14 15 37 38 39 37 38 39 40 41 42 40 41 42 1 13 1 13 16 17 16 17 10 11 10 11 28 29 30 28 29 30 14 26 14 26 15 27 15 27 18 33 18 33 19 34 19 34 12 31 12 31 12 32 12 32 10 31 10 31 11 32 11 32 20 35 20 35 20 36 20 36 19 43 19 43 18 43 18 -0.448 179.4863 -0.6832 -178.8731 -2.0889 178.3547 169.7459 -9.8105 1.4872 -178.4407 -170.1189 9.9532 -145.5513 -26.1724 93.196 25.669 145.0479 -95.5837 -0.8603 179.48 178.6945 -0.9652 -177.9905 62.7056 -58.8549 2.4486 -116.8553 121.5842 61.6681 -59.874 -179.0947 -118.7708 119.687 0.4664 1.6191 179.5746 -178.8502 -0.8947 -64.0401 117.5506 116.4639 -61.9454 -148.7004 27.6502 31.2203 -152.4291 171.9571 -68.239 52.1277 -5.84 113.964 -125.6693 177.1572 0.9416 0.7158 -175.4997 -177.82 4.2105 -1.2391 -179.2086 -178.6237 -0.293 -0.2055 178.1252 178.579 -2.0913 0.1484 179.4781 0.3407 -178.2382 176.645 -1.9338 0.7024 -178.6315 178.693 -0.6409 179.4349 -2.0087 -0.8918 177.6646 -179.9499 -0.6265 0.3766 179.6999 0.077 179.4071 -178.2583 1.0719 0.0375 179.8794 -179.2902 0.5517 0.1104 179.8574 -179.2178 0.5292 -0.1676 -179.9144 -180.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.28169999999983 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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11.034148 11.998891 12.054192 1.106697 3.270348 6.500968 8.172883 6.930579 4.674416 6.197472 11.152280 10.991514 10.603963 2.342390 4.688243 9.130164 11.062228 11.275256 12.901095 1.784430 0.000000 7.988770 7.204881 2.143586 8.629127 6.567066 9.136285 5.200263 9.590708 6.756153 4.168667 5.153780 2.802951 10.594778 2.851692 4.168136 9.765161 10.590413 10.887268 11.633485 11.770936 1.106146 3.297452 5.902088 7.649401 6.670154 4.643612 6.158888 11.211727 10.998204 10.883092 2.327444 4.670257 9.196862 10.670610 11.198764 12.452845 1.783330 1.798191 0.000000 7.321601 7.672283 2.145236 8.896793 6.572597 8.894309 5.232275 10.181078 7.817696 5.184422 4.198702 2.822789 10.142671 4.190228 2.876017 10.811458 10.980960 12.105720 12.258773 12.778770 3.281362 1.106472 6.951816 8.677803 8.180671 6.192859 4.669487 11.016825 10.222583 10.354198 4.694338 2.330044 10.422188 10.710820 12.687778 12.940365 3.322971 4.152912 3.767327 0.000000 7.098878 7.757960 2.144883 8.920240 6.543121 8.785807 5.218125 10.277238 8.100327 5.165413 4.183300 2.810622 9.967311 4.169723 2.864719 10.810566 11.223188 12.163523 12.532585 12.965626 3.286681 1.106166 7.403794 9.074812 8.326906 6.154036 4.664713 10.883751 10.147340 9.990724 4.660446 2.336217 10.290035 11.030323 12.681125 13.299532 3.355634 3.739144 4.169677 1.797874 0.000000 8.447386 8.679564 2.113917 9.964209 7.608786 10.023800 6.192265 11.220969 8.738845 5.819550 5.350805 3.377199 11.306470 4.572286 3.959497 11.675171 12.156235 12.963367 13.399114 13.773747 2.572330 1.099299 7.911117 9.680317 8.900066 6.706492 5.983040 12.158276 11.508803 11.426108 4.731619 3.618395 11.146912 12.004661 13.426933 14.160429 2.123991 3.313700 3.363892 1.784049 1.783704 0.000000 7.996836 6.296224 12.730690 5.417823 7.617780 6.310888 8.813739 3.932239 6.064075 9.056160 10.038170 11.440382 6.358472 10.374465 11.243673 3.440907 3.440881 2.179909 2.179180 1.094814 13.133110 13.858177 7.003614 5.226254 6.071424 8.348773 10.129352 5.423537 6.897446 7.074338 10.688345 12.146018 4.343514 4.345970 2.511347 2.511686 14.217623 12.994175 12.682470 13.806860 14.018940 14.786947 0.000000 0.6593145 0.1077726 0.0960730 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= 257 257 257 257 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 13070 LenP2D= 40439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.36076965205 -1242.30455988435 0.056209767702 -1242.47941580179 -0.174855917446 -1241.57981347534 0.899602326454 -1242.67552979601 -1.095716320673 -1242.71623601009 -0.040706214081 -1242.73422584149 -0.017989831395 -1242.73548712983 -0.001261288346 -1242.73585117873 -0.000364048898 -1242.73588865034 -0.000037471611 -1242.73589112340 -0.000002473055 -1242.73602095456 -0.000129831165 -1242.73602135483 -0.000000400267 -1242.73602128524 0.000000069585 -1242.73602162774 -0.000000342499 -1242.73602165501 -0.000000027267 -1242.73602165731 -0.000000002297 -1242.73602165765 -0.000000000340 -1242.73602165765 -0.000000000005 -1242.73602165768 -0.000000000027 -1242.73602166 20 1.238097571480e+03 -6.501960377201e+03 2.213465031362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10784130e+00 3.17567891e-01 3.21927578e-03 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 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 0.022586102 -0.028675684 -0.013452805 -0.009989839 0.001305531 0.004355876 0.023502305 0.004836988 0.001832756 0.003135176 0.012175906 0.005021306 0.004091899 0.007035553 0.001092751 -0.004946779 0.009099077 0.002593024 0.002487499 0.004273295 0.000036721 0.006850356 -0.005766265 -0.002927692 -0.000234292 0.014300831 0.001746446 -0.014446490 0.003130594 0.002722704 -0.011325790 -0.007236254 -0.004217794 -0.001835350 0.000204687 -0.000059784 -0.024575465 -0.014451787 -0.005429144 0.015275305 0.003108657 0.001377286 0.015188223 0.002192184 0.000827864 0.001835894 -0.002731645 0.006161955 0.000763144 0.001090579 -0.006933354 -0.005068246 -0.000592025 0.012423744 -0.006926770 0.007332888 -0.009287043 -0.010945256 0.005985259 0.002641355 -0.001969973 0.001319796 0.003475579 -0.000886661 -0.002065610 -0.003957442 -0.002423240 -0.006376549 0.000403677 0.002798189 -0.007112245 0.000681665 0.000745598 -0.001264609 -0.002328270 0.000007299 0.000118837 0.002420766 -0.000550694 -0.000293027 -0.001522853 0.001203253 0.000898154 -0.000430245 0.001015247 0.000238122 0.000717725 0.003082129 0.000858893 0.000372047 0.000964570 0.000697653 0.002476788 0.001322486 -0.000227852 -0.001950595 0.002214692 -0.002502780 0.002637891 0.001867744 -0.000150380 -0.003666820 -0.000825872 -0.000202744 0.001913901 -0.000991625 0.001046005 -0.001466619 -0.004045945 -0.001962744 -0.002786596 -0.000834409 0.000271611 0.000773612 -0.000823757 0.000135220 0.000887031 -0.000443292 -0.000614904 -0.000771072 -0.000524595 -0.000343672 -0.000946481 -0.004782025 0.000161295 0.002162323 -0.001540741 0.000753160 0.000377818 0.028675684 0.006573758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.74846459011 -1242.74850209999 -0.000037509882 -1242.74845213745 0.000049962541 -1242.74844948306 0.000002654393 -1242.74845325999 -0.000003776931 -1242.74845316880 0.000000091184 -1242.74845334977 -0.000000180963 -1242.74845337451 -0.000000024742 -1242.74845337484 -0.000000000326 -1242.74845337491 -0.000000000073 -1242.74845337491 -0.000000000002 -1242.74845337 11 1.237307205743e+03 -6.464657772272e+03 2.195333761105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 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-0.38004 -0.46873 0.15650 0.19700 0.05677 -0.30223 -0.02659 -0.24053 -0.31704 0.25392 0.36588 0.13574 -0.57400 -0.01924 -0.20253 -0.28292 0.34746 -0.26714 0.60817 -0.37522 -0.10554 -0.48136 -0.98821 -0.62349 2.03556 2.16249 -0.09234 0.76169 1.19249 0.81262 0.96767 -0.68714 -0.19151 0.89283 -0.48080 -0.20889 -0.30532 -0.16200 0.35442 -0.80632 -0.21095 -0.35798 -0.31444 -0.02020 0.20462 0.15708 -0.69937 0.64594 0.43050 0.13800 -0.22215 0.10421 0.39774 0.02387 0.00455 0.12645 -0.24721 -0.14547 0.11151 0.06393 0.09691 0.02972 0.57986 -0.03151 -0.92901 -1.21477 0.19698 0.95475 -0.62897 0.32753 0.67659 0.53625 -0.40937 -1.89040 1.69169 -2.61631 -1.15003 -0.25264 -0.35762 -0.18675 -0.28383 -0.24362 1.15654 1.90785 -0.23001 -0.00274 -0.02481 0.00937 0.01440 -0.06689 0.05352 0.08300 0.01273 -0.00049 -0.00233 -0.00793 -0.00273 0.00309 -0.09906 -0.03221 0.03921 0.06425 0.00508 0.00163 -0.05969 0.00863 -0.02859 -0.00646 0.00174 0.00047 0.00339 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 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 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 0.74111 1.22724 0.97929 1.00543 1.10091 0.89033 1.79259 1.79790 1.80390 0.21099 0.21016 0.20936 0.63377 0.70266 0.77637 0.33664 0.52086 0.72326 1.15925 0.83095 0.82961 0.72525 0.97519 0.99994 1.08761 0.07429 0.15084 0.34573 1.15914 0.83114 0.81596 0.70948 0.95546 1.11241 1.00921 0.07339 0.31930 0.15321 1.17435 0.81394 0.76095 0.28350 0.83357 0.88547 0.86242 -0.17974 -0.02363 0.11304 1.17441 0.81392 0.75140 0.65027 0.91748 0.82919 0.80364 -0.01476 0.07512 0.23670 1.17444 0.81390 0.74224 0.68607 0.82191 0.89750 0.84020 0.02486 0.10391 0.21785 1.17423 0.81396 0.74152 0.43036 0.87110 0.87145 0.90171 -0.18330 0.13325 -0.22911 1.17430 0.81388 0.74540 0.46898 0.86972 0.82418 0.92511 -0.05616 0.18739 -0.21240 1.17424 0.81431 0.73711 0.73664 0.99904 0.75264 0.94403 0.22370 0.08350 0.17737 1.17439 0.81393 0.75297 0.56562 0.93812 0.78816 0.88183 0.08402 0.21361 0.10452 1.17440 0.81393 0.75228 0.58919 0.92360 0.79297 0.88868 0.07285 0.21022 0.14113 1.17443 0.81406 0.76998 0.32833 0.84643 0.81369 0.90142 -0.08291 0.09675 -0.08137 1.17415 0.81433 0.72220 0.74532 0.89395 0.91421 0.93825 0.15946 0.18965 0.19468 1.17431 0.81405 0.74607 0.55844 0.91100 0.82818 0.89684 0.03919 0.23956 0.16007 1.17431 0.81406 0.74784 0.55221 0.93140 0.82004 0.88361 0.07598 0.20845 0.13403 1.17439 0.81398 0.75262 0.55841 0.90421 0.79013 0.91424 0.13424 0.22077 0.10286 1.17440 0.81398 0.75364 0.56363 0.88585 0.78148 0.93856 0.07829 0.19036 0.20223 1.17442 0.81413 0.75739 0.53226 0.87981 0.77261 0.95045 0.01852 0.18362 0.13511 1.17442 0.81414 0.75759 0.53032 0.89548 0.77567 0.93180 0.10234 0.19996 0.02975 1.17444 0.81414 0.75937 0.54689 0.90996 0.77084 0.91370 0.14797 0.20545 -0.02275 1.17425 0.81437 0.73453 0.71634 0.94382 0.90741 0.83952 0.21538 0.17002 0.12329 1.17425 0.81437 0.73451 0.71675 0.87267 0.94322 0.87477 0.16732 0.19461 0.14660 0.50732 0.21457 0.50638 0.20774 0.50933 0.23441 0.51786 0.23658 0.51297 0.24396 0.50335 0.22897 0.50311 0.23903 0.50394 0.23612 0.51490 0.22599 0.51455 0.22444 0.51463 0.23711 0.51349 0.23202 0.51329 0.23699 0.51304 0.23581 0.51097 0.24799 0.50875 0.23981 0.50920 0.23948 0.50882 0.23945 0.50892 0.23778 0.51099 0.24883 0.51281 0.23281 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 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 0.337248 -0.178656 -0.138680 0.476122 -0.237368 -0.322870 0.474829 0.259605 -0.642579 -0.317163 -0.359256 0.419186 -0.746209 -0.367705 -0.341921 -0.365858 -0.382400 -0.218308 -0.211471 -0.220017 -0.638911 -0.639085 0.278105 0.285878 0.256264 0.245560 0.243069 0.267679 0.257859 0.259945 0.259110 0.261013 0.248255 0.254483 0.249721 0.251147 0.241039 0.251435 0.251320 0.251732 0.253296 0.240174 0.254385 1.00000 1.41830409e+00 3.86313798e-01 -2.47676504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6050 0.9819 -0.0630 3.7368 -22.4641 -125.1965 -118.4321 4.3046 1.5487 12.1783 66.2335 -36.4990 -29.7345 4.3046 1.5487 12.1783 286.9374 10.0547 53.0904 -23.9828 92.7674 21.2535 -15.5055 9.3388 4.3758 5.7338 -7507.4334 -1226.1422 -993.0037 -112.8703 57.6628 29.8141 -336.4429 63.4102 -331.8406 -2120.6093 -1896.0715 -366.3395 68.3668 82.3233 -20.9505 0 -1242.7484534 8.127E-9 2.399E-5 49.2429679,-27.1360883,-22.1068796,3.200373,1.1513867,9.0542417 C01 [X(C19H21N2S1)] 1.2349049 0.5149544 0.1805739 @ 0.000064473 -0.000029559 -0.000011881 -0.000040872 -0.000049861 -0.000056325 0.000053877 0.000010674 0.000016290 0.000103583 -0.000034880 0.000013420 -0.000046299 0.000021623 0.000083467 -0.000038191 0.000029806 0.000007963 0.000049233 0.000022907 -0.000046056 -0.000068669 0.000038379 -0.000009637 -0.000013926 0.000060835 0.000017106 -0.000020026 -0.000021882 0.000009537 -0.000033719 0.000001704 0.000015721 -0.000047606 0.000022426 -0.000019166 -0.000056683 -0.000031981 -0.000023346 0.000020008 -0.000008705 -0.000007087 0.000016158 -0.000014024 0.000020013 0.000011571 0.000009261 -0.000010346 0.000011399 -0.000016330 -0.000002073 -0.000014447 0.000019426 0.000000841 -0.000006846 -0.000006311 0.000007482 0.000020610 -0.000000871 -0.000008047 -0.000016448 -0.000012920 -0.000012684 -0.000014988 -0.000002632 0.000010382 0.000000524 -0.000005514 -0.000011480 0.000006549 -0.000015760 0.000001963 -0.000010423 -0.000010888 -0.000004247 0.000020844 0.000010691 -0.000003012 -0.000002293 -0.000005297 0.000001443 0.000003683 -0.000005971 0.000005776 0.000008804 0.000002516 0.000021400 0.000001456 0.000016021 0.000013066 -0.000001939 0.000008188 -0.000000875 -0.000012774 -0.000003039 0.000001754 0.000027963 0.000006907 0.000006681 0.000015867 -0.000012547 -0.000003174 -0.000001149 0.000000887 -0.000004321 0.000002284 0.000000879 -0.000004113 0.000002620 0.000003133 -0.000001512 -0.000004095 0.000007890 0.000001556 0.000001917 0.000004182 -0.000005713 0.000006078 -0.000005717 -0.000001310 0.000002790 -0.000004839 -0.000000695 0.000002205 -0.000001244 -0.000001270 -0.000003102 0.000002439 -0.000007493 288.28169999999983 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210223 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.28169999999983 1 1 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4893.inp" -scrdir="/scratch/" chk=000210223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210223 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000049 0.093450 0.026433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.789884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.2683685366 270 624 270 82 82 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 43 43 43 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 0 288.28169999999983 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607676 0.000000 6.776451 6.694338 0.000000 2.639109 1.434508 8.025010 0.000000 1.799189 1.373234 5.713734 2.378711 0.000000 1.816513 2.347189 8.218124 1.379498 2.572504 0.000000 2.830384 2.540360 4.272743 3.775625 1.442345 3.987986 0.000000 4.096688 2.542460 9.225227 1.485862 3.758595 2.552610 5.070157 0.000000 4.046485 1.485382 6.690991 2.535997 2.513914 3.727423 3.099151 2.964199 0.000000 4.119620 3.155736 3.730598 4.537299 2.533042 5.041895 1.435181 5.606532 3.131018 0.000000 3.168864 3.761120 3.726747 4.821984 2.487133 4.713097 1.435142 6.210838 4.417786 2.446527 0.000000 5.449222 5.334490 1.378177 6.651282 4.335648 6.847545 2.894582 7.871734 5.427051 2.470553 2.466512 0.000000 2.870685 3.809856 9.578033 2.605807 4.034336 1.498568 5.414196 3.209064 5.114140 6.508965 5.988329 8.222178 0.000000 5.237392 4.534471 2.458583 5.919084 3.804860 6.352713 2.470460 6.992792 4.400488 1.394459 2.818096 1.440269 7.799048 0.000000 4.526030 4.976235 2.458282 6.140530 3.775156 6.094152 2.472646 7.487051 5.394715 2.824016 1.392561 1.441011 7.368531 2.459222 0.000000 5.029797 3.225124 9.608811 2.527182 4.483866 3.617591 5.652048 1.421888 3.288235 5.884362 6.940921 8.298500 4.227513 7.238456 8.124395 0.000000 4.885941 3.610519 10.216745 2.516223 4.750898 3.239251 6.069504 1.420469 3.921922 6.716048 7.076251 8.867054 3.479401 8.077437 8.378129 2.453558 0.000000 6.378403 4.557121 10.881617 3.819354 5.858301 4.847705 7.004081 2.455724 4.394792 7.158296 8.303587 9.594648 5.210000 8.481486 9.471667 1.410988 2.827962 0.000000 6.267118 4.838651 11.422660 3.813599 6.066299 4.574048 7.346077 2.456408 4.887897 7.856591 8.418443 10.091162 4.625614 9.208185 9.691423 2.829245 1.412306 2.448792 0.000000 6.907400 5.224603 11.727210 4.323044 6.534436 5.239111 7.752499 2.837426 5.086238 8.051131 8.963226 10.420239 5.379484 9.389662 10.184179 2.449736 2.448925 1.415236 1.413798 0.000000 7.847954 7.398983 1.477550 8.786471 6.596908 9.147315 5.181065 9.858560 7.158167 4.273705 4.945840 2.479615 10.559356 2.879424 3.814442 10.063141 10.909026 11.258303 12.020604 12.182032 0.000000 7.369427 7.688479 1.477993 8.942025 6.577616 8.959767 5.181014 10.228811 7.836837 4.949849 4.270110 2.479597 10.229066 3.814397 2.877608 10.739867 11.145878 12.048765 12.413021 12.829442 2.547446 0.000000 4.334595 2.119648 5.905461 3.370838 2.644870 4.386955 2.755143 3.961784 1.100157 2.654591 3.937342 4.701693 5.828167 3.747640 4.744585 4.380857 4.773376 5.442085 5.763992 6.053963 6.371795 7.036027 0.000000 4.613350 2.109510 7.664305 2.621183 3.324553 3.922333 4.074095 2.552453 1.099604 4.199514 5.306083 6.417326 5.141613 5.429733 6.325448 2.949923 3.213781 3.823692 4.032234 4.290782 8.124104 8.777937 1.797285 0.000000 4.638351 2.147817 6.799267 3.092689 3.091601 4.307456 3.517418 3.327135 1.102266 3.171039 4.930581 5.597224 5.652477 4.378919 5.787195 3.174515 4.458644 4.218815 5.253361 5.154716 7.079634 8.061872 1.800365 1.787464 0.000000 4.472591 2.955267 4.593836 4.302507 2.793139 5.038738 2.200519 5.151989 2.628049 1.093686 3.448797 3.445103 6.502003 2.137446 3.916073 5.198451 6.341674 6.401532 7.360027 7.387535 4.875817 5.908379 2.380118 3.698423 2.335244 0.000000 2.770222 4.004101 4.600054 4.805108 2.706591 4.425923 2.194162 6.245249 4.892033 3.447352 1.096562 3.449434 5.533588 3.914475 2.144192 7.142973 6.971238 8.502810 8.360915 9.043577 5.913630 4.883766 4.514250 5.655954 5.540326 4.370330 0.000000 3.807289 4.148663 10.351816 2.758090 4.681547 2.141677 6.112084 2.806354 5.261140 7.077593 6.842479 8.980434 1.101897 8.423485 8.226082 3.704183 2.876728 4.462129 3.805157 4.507357 11.248581 11.092145 6.101096 5.106092 5.720626 6.918568 6.475096 0.000000 3.196615 4.400319 9.884884 3.292640 4.502162 2.166013 5.816507 3.900580 5.682307 7.033146 6.191737 8.550633 1.105695 8.271221 7.564775 5.081121 3.848246 5.990255 4.990298 5.954995 10.959877 10.415011 6.271894 5.640301 6.365613 7.147744 5.574974 1.785452 0.000000 3.068813 4.421107 9.752402 3.348901 4.446606 2.164080 5.734235 4.022391 5.799031 6.816560 6.227354 8.427725 1.104805 8.052844 7.560195 4.818992 4.458113 5.817254 5.523117 6.125183 10.746029 10.359538 6.515044 5.964469 6.215074 6.835166 5.757403 1.785548 1.783037 0.000000 6.185437 5.213406 2.718023 6.608229 4.673583 7.171200 3.447126 7.545614 4.846824 2.143423 3.909826 2.201847 8.629616 1.092317 3.458814 7.615472 8.671794 8.776544 9.707222 9.755687 2.532070 4.190489 4.212744 5.847921 4.617009 2.428995 5.006337 9.178430 9.170113 8.879758 0.000000 5.093864 5.883212 2.719216 6.956319 4.629843 6.761244 3.449118 8.343067 6.380584 3.915943 2.143024 2.203821 7.930540 3.459696 1.092169 9.066899 9.156959 10.422242 10.502176 11.077869 4.191778 2.531064 5.714622 7.263715 6.836829 5.008131 2.439718 8.855792 8.010596 8.080676 4.381053 0.000000 4.919461 3.123961 9.065414 2.748821 4.247296 3.785648 5.279906 2.187328 3.195501 5.350902 6.622844 7.789104 4.550671 6.663729 7.728056 1.096463 3.449072 2.174595 3.925405 3.441153 9.444364 10.246112 4.275435 3.200261 2.783308 4.582604 6.939249 4.196535 5.511916 4.955175 6.967633 8.710357 0.000000 4.655095 3.783773 10.156519 2.726159 4.722095 3.126146 6.030363 2.182312 4.255408 6.853532 6.857074 8.811650 3.259823 8.177937 8.177586 3.446913 1.095961 3.923888 2.178193 3.441788 10.963435 10.969250 4.936732 3.593613 4.993705 6.645672 6.609708 2.849114 3.315215 4.339150 8.871608 8.859696 4.355888 0.000000 7.173647 5.298270 11.323127 4.698054 6.570621 5.727088 7.623024 3.446098 5.017783 7.613086 8.976541 10.080394 6.099249 8.881690 10.080002 2.173235 3.922645 1.094727 3.441250 2.180205 11.581878 12.555892 6.051498 4.541874 4.618846 6.754154 9.261728 5.352477 6.948122 6.592481 9.061330 11.070180 2.498724 5.018588 0.000000 6.997397 5.720999 12.227068 4.688894 6.894812 5.313910 8.170656 3.446327 5.765066 8.745746 9.160827 10.902037 5.200605 10.079576 10.439916 3.923914 2.174411 3.441844 1.094671 2.179477 12.864135 13.165494 6.552316 4.844418 6.217994 8.303841 9.026613 4.366087 5.369608 6.132652 10.607739 11.199347 5.020055 2.504133 4.347420 0.000000 8.803717 8.464012 2.113528 9.846586 7.622510 10.165785 6.191785 10.937630 8.230334 5.354093 5.815169 3.376936 11.560248 3.960948 4.571539 11.160411 11.968215 12.354278 13.088890 13.268469 1.099307 2.572589 7.413476 9.180085 8.168841 5.974978 6.712344 12.279942 11.923955 11.728108 3.619571 4.732082 10.543055 11.990728 12.675485 13.916712 0.000000 7.846564 7.370683 2.145937 8.727682 6.606180 9.099811 5.251120 9.770464 7.158444 4.220486 5.188957 2.831077 10.494562 2.893871 4.193245 9.846050 10.916544 11.034149 11.998891 12.054192 1.106697 3.270349 6.500967 8.172882 6.930579 4.674416 6.197472 11.152280 10.991514 10.603963 2.342389 4.688244 9.130164 11.062227 11.275256 12.901095 1.784430 0.000000 7.988770 7.204881 2.143586 8.629128 6.567066 9.136285 5.200262 9.590709 6.756154 4.168667 5.153781 2.802951 10.594778 2.851692 4.168136 9.765162 10.590413 10.887269 11.633486 11.770936 1.106146 3.297452 5.902088 7.649401 6.670154 4.643613 6.158888 11.211727 10.998204 10.883093 2.327444 4.670258 9.196862 10.670610 11.198765 12.452845 1.783330 1.798191 0.000000 7.321601 7.672283 2.145237 8.896793 6.572597 8.894309 5.232275 10.181079 7.817697 5.184422 4.198703 2.822790 10.142671 4.190228 2.876018 10.811459 10.980960 12.105720 12.258773 12.778770 3.281363 1.106473 6.951816 8.677802 8.180671 6.192859 4.669487 11.016824 10.222583 10.354199 4.694338 2.330045 10.422189 10.710820 12.687779 12.940365 3.322972 4.152912 3.767327 0.000000 7.098878 7.757959 2.144883 8.920240 6.543120 8.785806 5.218124 10.277238 8.100327 5.165413 4.183300 2.810622 9.967311 4.169722 2.864719 10.810566 11.223188 12.163523 12.532585 12.965626 3.286681 1.106165 7.403793 9.074811 8.326906 6.154036 4.664712 10.883750 10.147340 9.990724 4.660445 2.336217 10.290035 11.030323 12.681125 13.299532 3.355634 3.739144 4.169677 1.797874 0.000000 8.447386 8.679564 2.113917 9.964209 7.608786 10.023800 6.192264 11.220970 8.738845 5.819549 5.350805 3.377199 11.306469 4.572286 3.959497 11.675172 12.156235 12.963367 13.399114 13.773747 2.572330 1.099299 7.911116 9.680316 8.900066 6.706493 5.983040 12.158276 11.508803 11.426109 4.731618 3.618395 11.146912 12.004661 13.426933 14.160429 2.123991 3.313700 3.363891 1.784050 1.783705 0.000000 7.996835 6.296224 12.730690 5.417822 7.617780 6.310887 8.813739 3.932238 6.064074 9.056160 10.038170 11.440382 6.358471 10.374465 11.243673 3.440906 3.440880 2.179909 2.179179 1.094814 13.133110 13.858177 7.003614 5.226254 6.071424 8.348772 10.129352 5.423536 6.897445 7.074338 10.688345 12.146017 4.343514 4.345969 2.511347 2.511686 14.217623 12.994174 12.682470 13.806860 14.018939 14.786946 0.000000 C19H21N2S(1+) 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 0 288.28169999999983 AuxInfo=1/0/N:13,21,22,9,20,18,19,16,17,10,11,14,15,6,8,7,12,4,5,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43SNNC3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s4;s2;s7;s7;s3;s6;s10s12;s11s12;s8;s8;s16;s17;s18s19;s3;s3;s9;s9;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6593146 0.1077726 0.0960730 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= 15931 NPrTT= 79925 LenC2= 13070 LenP2D= 40439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1242.38547318397 -1242.26189902594 0.123574158027 -1242.47238475639 -0.210485730446 -1241.67644494707 0.795939809318 -1242.70053550200 -1.024090554929 -1242.72846964564 -0.027934143637 -1242.74696646608 -0.018496820444 -1242.74795593929 -0.000989473212 -1242.74828864692 -0.000332707626 -1242.74833110513 -0.000042458212 -1242.74843171959 -0.000100614461 -1242.74843100320 0.000000716398 -1242.74843232591 -0.000001322714 -1242.74843250780 -0.000000181888 -1242.74843268362 -0.000000175825 -1242.74843270061 -0.000000016993 -1242.74843270142 -0.000000000810 -1242.74843270149 -0.000000000069 -1242.74843270150 -0.000000000010 -1242.74843270 19 1.237307272687e+03 -6.464658119266e+03 2.195334045341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213321. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.26D+03 4.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 6.71D+02 5.01D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.27D+00 1.67D-01. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 7.59D-04 2.76D-03. 86 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.19D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.50D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.44D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.253 -16.425 226.515 -2.513 14.957 137.897 999.876 -82.498 477.337 -4.096 44.286 253.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4150.800S 2017-11-11T07:50:32.000+01:00 -88.25621 -14.21233 -14.15026 -10.12022 -10.08420 -10.07471 -10.07136 -10.06039 -10.04508 -10.03699 -10.03372 -10.03309 -10.03246 -10.03086 -10.02056 -10.01970 -10.01851 -10.01744 -10.01430 -10.01126 -10.01054 -10.01024 -7.85785 -5.87982 -5.87499 -5.86915 -1.05796 -0.98926 -0.90448 -0.90162 -0.88840 -0.85134 -0.80733 -0.80300 -0.79501 -0.78322 -0.77667 -0.76756 -0.75828 -0.72606 -0.67965 -0.67177 -0.66096 -0.65208 -0.64079 -0.62095 -0.60016 -0.58596 -0.57194 -0.55973 -0.55016 -0.54469 -0.52557 -0.52452 -0.51910 -0.51041 -0.50909 -0.49968 -0.49506 -0.49349 -0.48963 -0.48038 -0.47792 -0.47436 -0.46964 -0.46772 -0.46424 -0.45392 -0.44684 -0.44367 -0.44017 -0.43242 -0.41438 -0.41231 -0.40976 -0.38820 -0.38137 -0.35233 -0.34764 -0.33424 -0.32964 -0.28756 -0.21239 -0.16878 -0.15657 -0.14539 -0.13783 -0.13177 -0.11724 -0.08025 -0.04259 -0.04123 -0.03309 -0.02104 -0.01438 -0.00920 -0.00694 -0.00304 0.00399 0.00553 0.01083 0.02430 0.02881 0.03515 0.03726 0.03887 0.04367 0.04446 0.04766 0.04972 0.05307 0.05511 0.06145 0.06561 0.07487 0.08276 0.08599 0.09258 0.09774 0.10117 0.11207 0.11370 0.11417 0.12003 0.12271 0.12726 0.13649 0.14217 0.14575 0.15158 0.16454 0.17347 0.17784 0.17993 0.18442 0.19127 0.19815 0.20423 0.20696 0.21372 0.21629 0.22341 0.23161 0.23474 0.23860 0.24527 0.24719 0.24784 0.25137 0.25838 0.26435 0.26626 0.27104 0.27338 0.28074 0.28972 0.29288 0.29515 0.29856 0.30721 0.31253 0.31628 0.32235 0.32426 0.33424 0.33662 0.34802 0.35130 0.35678 0.36230 0.37332 0.38967 0.39291 0.40270 0.41453 0.41636 0.42834 0.43397 0.43936 0.46396 0.47407 0.48572 0.48941 0.50499 0.51469 0.52303 0.53119 0.54644 0.55096 0.55284 0.55920 0.56556 0.58187 0.60154 0.62863 0.63878 0.64994 0.65937 0.68423 0.71549 0.74292 0.75158 0.76182 0.80050 0.80853 0.81675 0.82336 0.82975 0.84377 0.85586 0.86708 0.88638 0.90540 0.91853 0.92361 0.92958 0.93326 0.95237 0.96067 0.97195 0.97995 0.99736 1.00059 1.00217 1.01110 1.03069 1.03655 1.03845 1.05083 1.06430 1.09417 1.09923 1.11986 1.12683 1.15677 1.17975 1.20266 1.21707 1.24971 1.28834 1.34929 1.40418 1.40529 1.44302 4.96491 5.00445 5.14710 7.36824 22.16765 22.22303 22.36213 22.39842 22.42263 22.42679 22.44780 22.45182 22.46834 22.48091 22.48551 22.50522 22.55733 22.57016 22.57912 22.58962 22.63065 22.66886 22.67043 31.36787 31.42884 191.63842 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 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 0.337575 -0.178554 -0.138659 0.476184 -0.237800 -0.322780 0.474768 0.259410 -0.642639 -0.317127 -0.359338 0.419231 -0.746213 -0.367657 -0.341944 -0.365730 -0.382430 -0.218340 -0.211398 -0.220026 -0.639077 -0.638990 0.278120 0.285901 0.256276 0.245569 0.243099 0.267690 0.257855 0.259931 0.259113 0.261024 0.248187 0.254509 0.249717 0.251116 0.241064 0.251485 0.251348 0.251705 0.253279 0.240155 0.254390 1.00000 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 0.337575 -0.178554 -0.138659 0.476184 -0.237800 -0.322780 0.474768 0.259410 0.177658 -0.071558 -0.116239 0.419231 0.039262 -0.108544 -0.080920 -0.117543 -0.127921 0.031377 0.039718 0.034364 0.104820 0.106149 1.00000 1.23902503e+00 -5.05941305e-01 1.79851147e-01 5.04252636e+02 -1.64252628e+01 2.26515468e+02 -2.51324849e+00 1.49574620e+01 1.37896764e+02 -11.7734 -3.6222 -0.0010 0.0007 0.0017 3.9247 26.3157 34.9010 39.4895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2823 34.8245 39.4185 49.0540 73.6914 85.0708 98.8789 120.4541 133.8233 142.1419 163.9605 179.7734 182.8061 199.9071 220.9858 228.8416 250.7329 274.4591 294.4175 330.6835 347.7044 359.6220 376.5651 402.2050 418.4914 426.7761 446.9327 478.9633 500.6234 517.7123 541.1950 548.7776 576.3630 610.0450 623.6297 628.0164 671.6329 675.9987 708.4052 732.7343 734.2696 771.3563 783.4212 804.0722 830.2577 860.8864 926.9816 936.4898 938.8317 957.0341 966.1537 977.4326 986.6395 989.0384 995.6201 1011.8705 1014.4518 1034.4224 1043.3948 1052.5073 1071.0772 1085.6804 1094.6037 1115.4407 1117.2595 1140.7682 1152.2781 1168.0852 1181.9637 1193.0415 1216.4024 1234.3037 1241.2602 1282.7006 1315.4551 1324.1716 1329.1417 1368.9687 1373.3437 1384.7856 1409.2904 1424.4641 1432.4701 1433.3334 1453.1123 1459.3175 1461.0575 1466.1117 1468.8586 1469.5459 1474.2267 1481.7996 1484.9494 1488.9320 1494.3368 1508.0140 1524.4175 1550.7030 1580.9299 1601.3490 1617.9193 1633.7091 2972.6756 2977.7703 2989.9497 3015.7928 3050.7866 3053.7319 3069.3792 3107.6132 3115.3719 3122.3595 3130.3617 3132.3182 3133.4693 3136.7629 3138.6607 3150.4549 3159.7169 3161.8132 3177.2730 3181.8075 3185.5692 4.1409 3.3177 4.6873 3.4817 3.2521 2.4890 4.3800 1.9799 1.6379 1.2184 2.5470 2.2176 1.5724 4.3312 1.4601 2.4646 3.3267 3.6469 3.0742 4.7786 4.4439 3.8583 4.6924 2.8280 3.3146 3.1632 4.6198 3.7308 4.4061 2.8724 5.2911 4.3997 5.2182 6.4965 6.6379 7.0399 5.4926 5.0275 1.8440 3.8005 3.8990 4.6194 2.0393 1.2632 1.8257 1.2423 4.8274 2.1975 1.8926 1.3486 1.3556 5.3181 1.8914 2.7253 3.2723 1.5889 2.0005 1.8135 1.4092 1.5745 1.8535 1.6306 1.2345 1.3491 1.3264 2.2309 2.0537 1.6530 1.0562 1.1154 1.3895 2.0522 2.5326 3.9068 1.5967 3.0530 1.4797 3.7244 6.5567 2.4026 1.2139 1.6867 2.1430 1.1499 1.2328 1.0479 1.1070 1.0845 1.6679 1.0442 1.4129 2.1082 1.0449 1.3787 1.4888 1.4122 4.9382 3.5073 5.7732 6.3642 7.3063 6.1373 1.0367 1.0387 1.0377 1.0344 1.1005 1.1031 1.0983 1.0984 1.1016 1.0981 1.0892 1.0958 1.0905 1.0885 1.1028 1.0911 1.0877 1.0960 1.1016 1.0936 1.0956 0.0017 0.0024 0.0043 0.0049 0.0104 0.0106 0.0252 0.0169 0.0173 0.0145 0.0403 0.0422 0.0310 0.1020 0.0420 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