Gaussian 09 GINC-KIMIK2035 CBGUSER 000206222 EM64L-G09RevD.01 15-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 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13006.inp" -scrdir="/scratch/" chk=000206222.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 000206222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 18 16 5 6 9 12 35 36 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 12 13 14 15 16 15 33 34 17 18 19 20 21 37 22 38 22 39 40 1.3953 1.3913 1.2167 1.5034 1.5017 1.5044 1.3888 1.0176 1.0073 1.5444 1.1042 1.1109 1.5446 1.11 1.106 1.5395 1.1024 1.1017 1.1015 1.1029 1.505 1.1152 1.1154 1.4014 1.4227 1.4045 1.4281 1.413 1.4689 1.3797 1.0866 1.0962 1.4855 1.4002 1.407 1.4055 1.3924 1.095 1.3919 1.0868 1.4061 1.0884 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 12 12 35 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 11 1 1 10 4 4 10 11 11 15 12 12 15 13 13 14 2 2 13 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 6 9 9 35 36 36 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 12 12 10 13 13 10 14 14 15 16 16 15 33 33 14 34 34 13 17 17 18 19 19 17 20 20 21 37 37 22 38 38 22 39 39 21 40 40 118.2642 105.1072 111.2843 112.4432 118.5764 118.7173 114.5223 108.2561 112.2861 106.4498 112.1556 110.6139 106.9372 108.2325 106.6982 111.8889 110.8147 112.0333 107.057 105.8426 111.11 111.1146 110.9554 111.5 106.4046 105.9617 111.1226 110.911 111.562 110.9645 106.4012 111.0799 107.6789 112.4138 108.9624 110.0811 106.4346 120.4638 122.6153 116.9058 114.0672 121.9982 123.9344 120.9658 118.8334 120.1239 117.5889 121.9712 120.4399 120.4973 119.5042 119.9954 120.9483 118.0446 121.0067 123.6944 122.4229 113.8826 120.7032 121.3187 117.9781 123.1795 114.0204 122.8001 120.3221 118.4443 121.2337 117.7508 120.1423 122.1068 120.3202 120.0472 119.6325 120.8287 119.6181 119.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 18 18 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 35 35 36 36 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 31 31 32 32 9 9 12 12 9 9 11 11 1 1 10 10 4 4 10 10 11 11 16 16 11 11 15 15 12 12 33 33 2 2 13 13 16 16 19 19 16 16 18 18 1 1 17 17 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 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 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 11 11 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 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 10 13 17 20 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 10 14 10 14 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 12 11 12 11 12 1 13 1 13 4 14 4 14 15 16 15 16 15 33 15 33 14 34 14 34 2 17 2 17 13 34 13 34 18 19 18 19 1 20 1 20 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 179.7792 -0.3325 0.3509 -179.722 -25.224 -149.5823 93.7195 96.7507 -27.6075 -144.3057 25.1514 -94.151 149.0698 -96.0673 144.6302 27.8511 177.3315 58.0977 -58.8177 -65.0529 175.7132 58.7979 19.6053 -163.5809 166.4642 -16.722 15.674 -104.8609 136.8705 140.1101 19.5753 -98.6934 -100.5999 138.8653 20.5966 -15.5427 -136.8933 104.9654 101.1286 -20.222 -138.3634 -139.3743 99.2751 -18.8663 -0.0875 120.9797 -120.5608 120.5479 -118.3849 0.0746 -121.0345 0.0328 118.4923 125.4049 -56.0549 -116.1328 62.4074 0.2348 178.775 -1.6135 178.5008 179.7654 -0.1203 -1.743 -178.5159 176.846 0.073 -179.9862 0.0787 -0.1092 179.9557 -176.6324 2.7325 0.2089 179.5739 0.3988 -179.845 -179.6651 0.0911 -179.7504 0.1549 0.3163 -179.7784 -0.4525 179.7986 -179.8143 0.4367 179.7671 -0.2961 -0.1395 179.7973 -0.1114 179.9678 179.9498 0.0289 -179.9663 0.0277 -0.0279 179.9661 -179.9586 0.1552 -0.0312 -179.9174 0.0303 179.9867 -179.9635 -0.0072 0.0323 -179.9481 179.9161 -0.0643 -0.0328 179.9476 -179.9894 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12548 LenP2D= 40139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.14D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00425 0.00512 0.00770 0.01201 0.01497 0.01630 0.01654 0.01717 0.01836 0.01856 0.01878 0.01910 0.01962 0.02005 0.02036 0.02058 0.02064 0.02085 0.02099 0.02105 0.02120 0.02143 0.02178 0.02212 0.02238 0.04070 0.04206 0.04316 0.04656 0.04761 0.04981 0.05394 0.05734 0.06066 0.06073 0.06648 0.06943 0.06977 0.07559 0.08418 0.08566 0.08926 0.09532 0.10006 0.11689 0.13906 0.14258 0.15033 0.15888 0.15968 0.16000 0.16000 0.16004 0.16016 0.16623 0.17795 0.20772 0.22000 0.22457 0.22587 0.22860 0.24076 0.24387 0.24521 0.24862 0.24994 0.25019 0.25360 0.25930 0.26647 0.27011 0.28086 0.30756 0.30900 0.31317 0.32031 0.32080 0.32264 0.32534 0.32820 0.33046 0.33184 0.33308 0.33383 0.33486 0.33512 0.33567 0.34116 0.34239 0.34668 0.34829 0.35040 0.35185 0.35374 0.37960 0.39046 0.40252 0.41409 0.42149 0.42666 0.43502 0.44405 0.44806 0.45508 0.45902 0.46029 0.46389 0.46600 0.47340 0.49091 0.49661 0.67547 0.83569 RFO step: Lambda=-2.87298368D-07. 1 2 0.00098198 0.00000066 0.00000100 0.00000090 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.67290 2.65895 2.41458 2.83135 2.83527 2.85483 2.61250 1.97410 1.92337 2.95892 2.08516 2.09023 2.95630 2.09036 2.08308 2.95827 2.08659 2.08586 2.08580 2.08616 2.87252 2.09597 2.09322 2.66548 2.71165 2.69599 2.71287 2.69114 2.78189 2.63378 2.07161 2.06928 2.81484 2.68223 2.68254 2.66808 2.65587 2.06956 2.66074 2.06747 2.68645 2.06897 2.07021 2.08200 1.79800 1.94949 1.96294 2.00787 2.09668 2.13417 1.85898 1.92813 1.88837 1.98180 1.91983 1.88498 1.85608 1.88619 1.92281 1.92580 1.98358 1.88736 1.82189 1.93743 1.93922 1.93551 1.95791 1.87312 1.82443 1.94026 1.93307 1.95698 1.93667 1.87357 1.96634 1.84504 1.95875 1.89990 1.91347 1.87619 2.12473 2.10203 2.05414 2.01978 2.11142 2.15193 2.06942 2.12184 2.09192 2.04821 2.12682 2.10815 2.10217 2.07768 2.10332 2.11760 2.04347 2.12207 2.15043 2.12681 2.00594 2.10665 2.11248 2.06405 2.13348 2.02490 2.12481 2.10846 2.04436 2.13036 2.07496 2.08233 2.12589 2.09088 2.09930 2.09301 2.10321 2.08568 2.09430 -3.13928 0.01382 -0.00568 3.13579 -0.65983 -2.81958 1.40356 1.45098 -0.70876 -2.76881 0.66310 -1.40461 2.81997 -1.43851 2.77696 0.71836 3.08372 1.01078 -1.02945 -1.18761 3.02264 0.98241 0.29044 -2.85463 3.12330 -0.02177 0.40126 -1.68500 2.51516 2.52731 0.44104 -1.64198 -1.64132 2.55560 0.47258 -0.41050 -2.52539 1.67639 1.63095 -0.48394 -2.56534 -2.52897 1.63933 -0.44207 0.00598 2.10975 -2.07849 2.09354 -2.08587 0.00907 -2.09546 0.00832 2.10325 2.38364 -0.83233 -1.85893 1.20828 0.18893 -3.02704 -0.07855 3.05123 3.13547 -0.01793 0.09815 -3.04002 -3.11488 0.03013 3.12409 -0.01304 -0.00509 3.14096 3.12522 -0.00884 -0.01990 3.12923 0.01638 -3.13395 -3.12961 0.00324 -3.13994 0.00384 0.00626 -3.13315 -0.00408 -3.13654 3.12986 -0.00259 -3.13525 0.00353 0.00419 -3.14021 -0.00338 3.13834 3.14094 -0.00052 -3.13924 0.00177 -0.00038 3.14062 -3.14069 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0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 2.67288 2.65895 2.41466 2.83122 2.83509 2.85489 2.61257 1.97404 1.92341 2.95908 2.08519 2.09023 2.95632 2.09037 2.08310 2.95834 2.08653 2.08583 2.08576 2.08611 2.87261 2.09598 2.09316 2.66550 2.71150 2.69592 2.71265 2.69098 2.78174 2.63371 2.07155 2.06929 2.81461 2.68215 2.68249 2.66800 2.65580 2.06955 2.66065 2.06744 2.68633 2.06892 2.07017 2.08197 1.79817 1.94968 1.96329 2.00754 2.09653 2.13373 1.85910 1.92850 1.88844 1.98159 1.91967 1.88481 1.85618 1.88630 1.92318 1.92551 1.98348 1.88718 1.82189 1.93736 1.93934 1.93568 1.95765 1.87316 1.82441 1.94043 1.93294 1.95682 1.93677 1.87362 1.96672 1.84526 1.95867 1.89958 1.91331 1.87614 2.12498 2.10190 2.05404 2.01984 2.11140 2.15188 2.06917 2.12195 2.09206 2.04827 2.12677 2.10814 2.10213 2.07770 2.10334 2.11759 2.04338 2.12218 2.15037 2.12674 2.00607 2.10659 2.11255 2.06404 2.13349 2.02489 2.12481 2.10846 2.04430 2.13042 2.07498 2.08236 2.12585 2.09088 2.09932 2.09298 2.10320 2.08566 2.09432 -3.13894 0.01383 -0.00575 3.13555 -0.65928 -2.81907 1.40402 1.45214 -0.70765 -2.76774 0.66284 -1.40466 2.81987 -1.43929 2.77641 0.71775 3.08312 1.01022 -1.03004 -1.18766 3.02263 0.98237 0.29166 -2.85356 3.12132 -0.02390 0.40065 -1.68578 2.51431 2.52712 0.44069 -1.64241 -1.64200 2.55476 0.47166 -0.41057 -2.52534 1.67635 1.63092 -0.48385 -2.56533 -2.52952 1.63890 -0.44259 0.00637 2.11026 -2.07798 2.09393 -2.08537 0.00958 -2.09508 0.00881 2.10376 2.38248 -0.83313 -1.85979 1.20779 0.18772 -3.02789 -0.07867 3.05145 3.13498 -0.01808 0.09774 -3.04029 -3.11492 0.03024 3.12451 -0.01266 -0.00503 3.14098 3.12539 -0.00873 -0.01988 3.12919 0.01646 -3.13403 -3.12951 0.00319 -3.13899 0.00318 0.00717 -3.13384 -0.00419 -3.13649 3.12981 -0.00248 -3.13624 0.00249 0.00479 -3.13967 -0.00364 3.13826 3.14074 -0.00055 -3.13916 0.00182 -0.00037 3.14061 -3.14050 0.00255 0.00081 -3.13933 0.00100 3.14148 -3.13995 0.00053 -0.00017 -3.14122 3.13994 -0.00112 -0.00073 3.14032 -3.14122 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000024 0.004067 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.698494e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 18 16 5 6 9 12 35 36 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 12 13 14 15 16 15 33 34 17 18 19 20 21 37 22 38 22 39 40 1.4144 1.4071 1.2777 1.4983 1.5004 1.5107 1.3825 1.0446 1.0178 1.5658 1.1034 1.1061 1.5644 1.1062 1.1023 1.5655 1.1042 1.1038 1.1038 1.1039 1.5201 1.1091 1.1077 1.4105 1.4349 1.4267 1.4356 1.4241 1.4721 1.3937 1.0962 1.095 1.4895 1.4194 1.4195 1.4119 1.4054 1.0952 1.408 1.0941 1.4216 1.0949 1.0955 -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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 11 5 5 6 12 12 35 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 11 1 1 10 4 4 10 11 11 15 12 12 15 13 13 14 2 2 13 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 6 9 9 35 36 36 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 12 12 10 13 13 10 14 14 15 16 16 15 33 33 14 34 34 13 17 17 18 19 19 17 20 20 21 37 37 22 38 38 22 39 39 21 40 40 119.2896 103.018 111.6974 112.4681 115.0425 120.1311 122.279 106.5119 110.4736 108.1958 113.5487 109.9979 108.0015 106.3458 108.0705 110.1687 110.34 113.6508 108.1376 104.3866 111.0067 111.109 110.8966 112.1798 107.3219 104.5323 111.1687 110.7568 112.1265 110.9632 107.3477 112.6629 105.713 112.228 108.8563 109.634 107.4977 121.7382 120.4373 117.6933 115.7249 120.9752 123.2964 118.5689 121.5727 119.8581 117.354 121.8577 120.7878 120.4452 119.042 120.5113 121.3298 117.0824 121.5859 123.2108 121.8573 114.9317 120.7019 121.0364 118.2615 122.2391 116.0183 121.7426 120.8059 117.1334 122.0607 118.8867 119.3089 121.8043 119.7983 120.2811 119.9205 120.5049 119.5007 119.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D112 D113 D114 18 18 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 35 35 36 36 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 31 31 32 32 9 9 12 12 9 9 11 11 1 1 10 10 4 4 10 10 11 11 16 16 11 11 15 15 12 12 33 33 2 2 13 13 16 16 19 19 16 16 18 18 1 1 17 17 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 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 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 11 11 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 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 10 13 17 20 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 10 14 10 14 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 12 11 12 11 12 1 13 1 13 4 14 4 14 15 16 15 16 15 33 15 33 14 34 14 34 2 17 2 17 13 34 13 34 18 19 18 19 1 20 1 20 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 -179.8678 0.7918 -0.3257 179.6674 -37.8057 -161.55 80.4178 83.1352 -40.6091 -158.6413 37.993 -80.4783 161.5726 -82.4208 159.1079 41.1588 176.6841 57.9134 -58.9834 -68.0448 173.1845 56.2877 16.6412 -163.5583 178.952 -1.2475 22.9906 -96.5436 144.108 144.8042 25.27 -94.0784 -94.0408 146.425 27.0766 -23.5201 -144.6941 96.0503 93.4465 -27.7275 -146.9831 -144.8992 93.9268 -25.3289 0.3424 120.88 -119.089 119.9509 -119.5114 0.5196 -120.0611 0.4766 120.5076 136.5726 -47.6892 -106.5086 69.2296 10.8251 -173.4367 -4.5007 174.8228 179.649 -1.0276 5.6237 -174.1803 -178.4695 1.7265 178.9974 -0.7474 -0.2917 179.9635 179.0618 -0.5064 -1.1402 179.2916 0.9387 -179.5622 -179.3136 0.1855 -179.9052 0.2201 0.3587 -179.516 -0.2338 -179.7102 179.328 -0.1484 -179.6368 0.2024 0.2398 -179.921 -0.1937 179.8137 179.9627 -0.0299 -179.865 0.1013 -0.022 179.9443 -179.9483 0.1386 0.0447 -179.8683 0.0576 179.9936 -179.907 0.029 -0.0082 -179.9763 179.9026 -0.0656 -0.0424 179.9257 -179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138916 0.000000 3.871563 7.111939 0.000000 4.792515 6.432862 3.001781 0.000000 4.835649 8.449514 1.503435 4.195245 0.000000 3.890081 6.908825 1.501726 3.876464 2.385864 0.000000 4.961771 8.748524 2.469853 5.453253 1.544386 2.462447 0.000000 4.393323 7.827911 2.468282 5.298230 2.460348 1.544596 1.539496 0.000000 2.733791 6.151184 1.504363 2.949729 2.483024 2.498643 3.319185 3.326673 0.000000 2.346413 4.843403 2.481261 2.446693 3.818366 3.018815 4.590764 4.188981 1.504972 0.000000 1.395270 3.632391 3.604569 3.692329 4.866960 3.745875 5.323429 4.702304 2.523411 1.401439 0.000000 3.646877 5.075715 3.072496 1.388812 4.475437 3.657838 5.478911 5.071938 2.568522 1.422739 2.406820 0.000000 2.448697 2.370851 4.806946 4.218364 6.165958 4.813780 6.638878 5.873550 3.841398 2.476724 1.404477 2.831197 0.000000 4.167539 4.245015 4.418962 2.425101 5.865700 4.743796 6.773132 6.179993 3.869018 2.470406 2.773667 1.428061 2.430089 0.000000 3.709722 2.867147 5.113315 3.689238 6.565646 5.219847 7.256029 6.512783 4.346909 2.842617 2.409811 2.437814 1.412975 1.379739 0.000000 2.922270 1.216685 6.043719 5.687053 7.327398 5.880164 7.596594 6.736602 5.032226 3.819857 2.512959 4.300096 1.468903 3.770844 2.501447 0.000000 2.455340 2.371712 6.151463 6.445696 7.239983 5.917793 7.268433 6.450946 5.077487 4.216271 2.818921 5.087960 2.476113 4.904688 3.794875 1.485471 0.000000 1.391346 3.621490 5.215901 6.044571 6.131120 5.045164 6.066007 5.382786 4.121941 3.628961 2.391900 4.796728 2.798568 5.016426 4.209577 2.508220 1.400193 0.000000 3.708938 2.874530 7.471533 7.847789 8.489319 7.148017 8.377464 7.527401 6.409877 5.617869 4.223626 6.483933 3.792443 6.213131 5.009366 2.521760 1.407043 2.405998 0.000000 2.345901 4.830488 5.833776 7.134511 6.468819 5.614597 6.137335 5.569436 4.806546 4.688700 3.633161 5.982633 4.200561 6.354150 5.608908 3.817259 2.463338 1.405482 2.822312 0.000000 4.155625 4.264072 7.921770 8.714854 8.747279 7.565787 8.441667 7.670827 6.874474 6.351920 5.023120 7.400564 4.901705 7.326222 6.215993 3.796382 2.428342 2.767115 1.392420 2.433151 0.000000 3.623157 5.065423 7.200668 8.400127 7.836470 6.888192 7.417794 6.784499 6.185010 5.960689 4.783494 7.183319 5.060868 7.382458 6.462343 4.297936 2.812608 2.394672 2.427472 1.391871 1.406069 0.000000 4.948099 8.691901 2.176824 4.431666 1.104161 3.324624 2.211443 3.351540 2.561798 4.022847 5.060003 4.737004 6.401406 6.154963 6.843680 7.545997 7.400060 6.238232 8.633843 6.502767 8.838875 7.874508 0.000000 5.818790 9.218782 2.107220 4.314579 1.110919 2.884281 2.197122 3.064447 3.333901 4.515061 5.687319 4.885236 6.904293 6.261202 7.123534 8.145818 8.180817 7.137632 9.461721 7.540449 9.780539 8.906800 1.779889 0.000000 4.852513 7.444571 2.108388 3.924675 2.890646 1.110035 3.072649 2.199199 3.348232 3.681801 4.503411 3.944525 5.396277 4.932962 5.561466 6.517020 6.722096 5.981456 7.957020 6.629944 8.460011 7.866282 3.931003 2.977664 0.000000 3.187769 5.883635 2.171856 3.898003 3.321583 1.106043 3.350171 2.211537 2.579772 2.589390 2.979024 3.307219 3.909836 4.160871 4.406022 4.884959 4.962605 4.226718 6.181696 4.934727 6.686866 6.145506 4.116662 3.925179 1.782067 0.000000 4.799951 8.804395 3.109535 6.037285 2.197031 3.222132 1.102450 2.190761 3.510690 4.855209 5.414493 5.929006 6.780824 7.210798 7.561569 7.612170 7.096498 5.792331 8.114895 5.646593 8.025233 6.888276 2.383498 3.031602 4.017663 3.902801 0.000000 6.051095 9.787883 3.324983 6.213256 2.196541 3.230066 1.101725 2.197065 4.346148 5.609254 6.391527 6.387333 7.683356 7.689297 8.242086 8.650842 8.325543 7.126817 9.408865 7.138659 9.431844 8.378769 2.824604 2.361520 3.550796 4.202122 1.765005 0.000000 5.338558 8.515921 3.323411 6.005374 3.228215 2.196682 2.197694 1.101531 4.354764 5.107069 5.599155 5.852272 6.665180 6.885259 7.233349 7.485377 7.225064 6.233349 8.239928 6.388471 8.366946 7.515036 4.201509 3.541288 2.363983 2.828345 2.929379 2.348101 0.000000 3.871267 7.376996 3.107047 5.823928 3.220788 2.195048 2.191223 1.102910 3.520354 4.269438 4.459525 5.352379 5.610961 6.353132 6.456401 6.267969 5.777914 4.659366 6.737118 4.671110 6.753267 5.816735 3.907737 4.011563 3.029415 2.377169 2.328388 2.929917 1.765178 0.000000 3.461577 6.745214 2.127413 2.947913 2.687849 3.440315 3.807309 4.179800 1.115249 2.144648 3.215509 2.883885 4.445844 4.209897 4.821042 5.660761 5.744655 4.806380 7.063814 5.443063 7.517235 6.808962 2.343497 3.420455 4.177262 3.661184 3.905409 4.748185 5.204033 4.443323 0.000000 2.209825 6.137743 2.187912 4.040526 2.767237 2.787794 3.132231 3.144327 1.115442 2.159148 2.603426 3.477359 4.007720 4.628777 4.826492 4.945804 4.664662 3.501060 5.890752 3.926462 6.158568 5.318223 2.744909 3.809104 3.827371 2.769976 3.002544 4.224808 4.238215 3.020475 1.786588 0.000000 5.253911 4.914146 5.123914 2.647382 6.538852 5.478523 7.543829 6.977275 4.743710 3.450197 3.860269 2.179123 3.414011 1.086628 2.140911 4.641206 5.881351 6.081905 7.139628 7.431494 8.309679 8.432500 6.843147 6.784906 5.488073 4.982300 8.064638 8.393128 7.609044 7.251307 4.976027 5.597344 0.000000 4.597876 2.555343 6.181478 4.581747 7.646209 6.210437 8.314273 7.502727 5.442539 3.938561 3.397668 3.439966 2.157427 2.159506 1.096164 2.689215 4.150305 4.858711 5.163246 6.260011 6.479262 6.940723 7.937446 8.176819 6.481203 5.349322 8.624975 9.290638 8.169173 7.413492 5.896158 5.893884 2.487665 0.000000 4.913676 7.121731 2.305235 1.017611 3.312963 3.369683 4.656672 4.682089 2.608413 2.651882 4.030562 2.077583 4.814226 3.329246 4.501086 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8.542720 7.777723 6.528063 5.680280 4.274353 6.549102 3.819129 6.264278 5.040569 2.532630 1.419540 2.436757 0.000000 2.390840 4.891581 6.142919 7.202131 6.788022 6.083659 6.305154 5.800055 4.963975 4.780778 3.694797 6.081370 4.247380 6.437973 5.667900 3.834032 2.473192 1.411887 2.834758 0.000000 4.217386 4.303077 8.239805 8.790736 9.075208 8.084174 8.660716 7.973495 7.033331 6.446421 5.098528 7.496840 4.951815 7.404538 6.270744 3.823579 2.456375 2.811702 1.405426 2.456731 0.000000 3.684637 5.124635 7.532646 8.481648 8.184351 7.399708 7.635296 7.075563 6.356117 6.064919 4.861270 7.292279 5.119122 7.474641 6.529561 4.328424 2.838919 2.428282 2.445805 1.408001 1.421607 0.000000 5.171304 8.857293 2.149165 4.211724 1.103417 3.318200 2.247171 3.401215 2.608216 4.056058 5.159098 4.668566 6.487975 6.095659 6.851033 7.678032 7.624741 6.502364 8.906706 6.878945 9.196952 8.274826 0.000000 6.022947 9.449232 2.122107 4.200064 1.106105 2.736648 2.204488 3.007464 3.404757 4.610704 5.826619 4.928230 7.059852 6.330131 7.240497 8.328496 8.411716 7.375402 9.727220 7.842659 10.097443 9.235235 1.787558 0.000000 5.279055 8.061640 2.122335 3.731507 2.735989 1.106173 3.007443 2.207714 3.414430 3.906225 4.890962 4.098719 5.871237 5.223691 5.986561 7.062897 7.290805 6.496157 8.571891 7.155376 9.089561 8.449159 3.785141 2.668829 0.000000 3.685520 6.361173 2.146313 3.451885 3.314643 1.102320 3.402477 2.246346 2.623946 2.656504 3.305557 3.174567 4.249418 4.143096 4.582839 5.337965 5.532744 4.816608 6.802259 5.584630 7.371646 6.835560 4.167915 3.783236 1.788267 0.000000 4.665050 8.769754 3.027121 5.689886 2.215956 3.232389 1.104176 2.214253 3.223926 4.611735 5.220802 5.688448 6.633920 7.009353 7.394221 7.509787 7.051080 5.733691 8.134976 5.692640 8.118836 6.995377 2.443714 3.066481 3.963272 3.975543 0.000000 6.067005 9.952953 3.350902 6.032945 2.216963 3.244668 1.103788 2.230161 4.222754 5.556908 6.385875 6.346787 7.739666 7.708841 8.297830 8.738623 8.432836 7.197000 9.562422 7.254211 9.618572 8.544060 2.830486 2.391179 3.479885 4.241453 1.778570 0.000000 5.399900 8.781656 3.352644 5.752619 3.248940 2.216472 2.229470 1.103758 4.226499 5.045547 5.630633 5.792643 6.783960 6.923613 7.342547 7.665154 7.427017 6.380229 8.501183 6.572842 8.656696 7.766264 4.244544 3.487545 2.399151 2.829541 2.964692 2.397895 0.000000 3.770134 7.433346 3.017634 5.383296 3.225405 2.211377 2.214928 1.103946 3.218066 3.981256 4.273956 5.061357 5.502416 6.139071 6.313408 6.246624 5.831957 4.686828 6.879874 4.814223 6.976683 6.043147 3.967600 3.959173 3.068103 2.439392 2.354267 2.971168 1.778655 0.000000 3.452776 6.755233 2.102377 3.001028 2.663107 3.418729 3.608555 4.006113 1.109137 2.151884 3.181730 2.915444 4.418008 4.212486 4.799313 5.622457 5.728823 4.802828 7.063915 5.488652 7.555243 6.863599 2.321356 3.529975 4.204245 3.675638 3.551711 4.590536 5.072488 4.135643 0.000000 2.322848 6.279757 2.185239 3.949596 2.772525 2.767896 2.887405 2.878425 1.107684 2.160812 2.647309 3.470421 4.073325 4.644833 4.868330 5.033183 4.795922 3.640722 6.051986 4.123567 6.362721 5.531471 2.880008 3.829280 3.825017 2.867413 2.640847 3.984796 3.974430 2.618537 1.787718 0.000000 5.315206 4.969265 5.093358 2.700545 6.501705 5.490361 7.484603 6.919535 4.749605 3.470802 3.901608 2.188755 3.451031 1.096249 2.166955 4.683794 5.938432 6.158285 7.198177 7.524233 8.394532 8.532622 6.738672 6.824213 5.722855 4.878706 7.862659 8.415022 7.643098 7.032579 4.992256 5.610315 0.000000 4.620914 2.558456 6.261603 4.631446 7.707925 6.423597 8.328825 7.562603 5.467679 3.951161 3.416682 3.460094 2.155688 2.177222 1.095016 2.691772 4.160157 4.891400 5.169260 6.295769 6.505373 6.981439 7.938026 8.297640 6.941696 5.541359 8.469065 9.367623 8.315249 7.299964 5.867216 5.936198 2.523882 0.000000 4.831392 7.133150 1.876345 1.044649 2.997787 2.833554 4.274009 4.196208 2.428795 2.550072 3.942041 2.055519 4.771625 3.354040 4.499369 6.219733 6.792182 6.189870 8.209116 7.160706 8.970187 8.503814 3.307816 3.156081 2.976001 3.033369 4.848828 5.051867 4.956602 4.737841 2.593979 3.497530 3.708786 5.478579 0.000000 5.728897 6.938221 3.641307 1.017802 4.795232 4.342352 6.065589 5.831257 3.886606 3.351974 4.517420 2.088016 4.841853 2.667255 4.050685 6.295493 7.212805 6.945530 8.607115 8.118995 9.582626 9.362504 5.023528 4.838842 4.322629 4.222744 6.628546 6.830545 6.516558 6.296224 3.949677 4.967259 2.475123 4.792491 1.806336 0.000000 4.620779 2.549729 8.500174 8.375529 9.605846 8.369021 9.474521 8.651121 7.312886 6.309614 4.904897 6.998493 4.153287 6.495215 5.167729 2.703870 2.152322 3.415184 1.095163 3.929374 2.192862 3.453510 9.774824 10.544510 9.268025 7.483724 9.124073 10.505926 9.352665 7.792360 7.837591 6.943509 7.326513 5.061772 8.794446 8.993058 0.000000 2.583388 5.837266 5.761675 7.191805 6.188226 5.737968 5.568642 5.231561 4.663627 4.823065 3.995981 6.218494 4.844228 6.801367 6.224085 4.696341 3.453825 2.168570 3.928570 1.094059 3.459193 2.191600 6.242604 7.258455 6.825232 5.423170 4.847181 6.458520 6.006414 4.242552 5.149591 3.678961 7.897568 6.974141 6.998175 8.162251 5.022897 0.000000 5.311986 4.973291 9.326326 9.861362 10.143658 9.135639 9.678945 8.978993 8.126060 7.531787 6.172600 8.553551 5.936618 8.392803 7.203768 4.704731 3.448554 3.906542 2.173873 3.445272 1.094854 2.184579 10.261760 11.168299 10.130779 8.411146 9.111062 10.611349 9.618428 7.957561 8.636878 7.439609 9.352836 7.336225 10.058239 10.635492 2.538889 4.363728 0.000000 4.557527 6.200070 8.200444 9.370248 8.700001 8.044266 8.007349 7.530973 7.070419 6.948689 5.824270 8.234801 6.182799 8.502137 7.599872 5.423928 3.934424 3.421857 3.437803 2.168349 2.185912 1.095506 8.763469 9.759058 9.097351 7.567958 7.278015 8.835843 8.163507 6.466843 7.546627 6.152726 9.571453 8.073576 9.313977 10.282800 4.363933 2.524168 2.515378 0.000000 0.4451774 0.1976475 0.1446803 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12469 LenP2D= 39827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.061998936816 -955.178702120439 -0.116703183623 -955.258296465634 -0.079594345194 -954.670019159753 0.588277305880 -955.371409282751 -0.701390122998 -955.418909668708 -0.047500385957 -955.421461286283 -0.002551617575 -955.421642504204 -0.000181217921 -955.421688334601 -0.000045830398 -955.421692609907 -0.000004275306 -955.421658004352 0.000034605555 -955.421658200789 -0.000000196438 -955.421658259666 -0.000000058876 -955.421658474209 -0.000000214544 -955.421658503472 -0.000000029262 -955.421658504122 -0.000000000651 -955.421658504276 -0.000000000154 -955.421658504267 0.000000000009 -955.421658504 18 9.514999653132e+02 -5.731903238518e+03 2.071912556149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88715435e+00 1.12701168e+00 1.02335988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 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 0.000987389 0.001677081 0.000232433 0.055836491 -0.057246345 -0.023540706 0.006248826 0.004069113 0.010623859 -0.000510134 0.006489601 -0.001307513 -0.012572128 -0.010679404 -0.003108933 -0.006042726 -0.011377208 -0.006695020 -0.002763943 0.010170207 0.004458742 0.006285748 0.005760053 -0.006626305 -0.003172519 0.003164133 0.006442570 -0.001126908 -0.004509223 0.000578263 -0.008482198 0.002737134 0.001709510 -0.007544554 -0.002915993 0.004127701 0.006784126 -0.004005990 -0.001856919 -0.004704720 -0.000550733 0.000408076 0.008298037 -0.005694388 -0.003539936 -0.047557653 0.050483343 0.020435551 0.001196514 -0.005485372 -0.001426234 -0.007534976 0.012628196 0.004199105 0.007577406 -0.005755107 -0.002680384 -0.000141523 -0.001373048 -0.000375577 0.010582726 0.001324359 -0.001436509 0.003030196 0.012934282 0.002623637 0.002229807 -0.003433069 0.000140374 0.000398887 0.003886321 0.000680083 0.001741424 0.002485184 -0.000863003 -0.002690279 -0.002143422 0.003211061 0.001218244 0.000467528 0.001043380 -0.001870059 0.000460793 0.000134679 -0.000515134 -0.000165286 -0.001893845 0.001162891 0.000127226 0.000746755 -0.000967953 0.000720962 -0.004187257 -0.001818415 -0.003714560 -0.001161332 -0.003417731 -0.005613988 -0.000607172 0.000534509 0.001512103 0.000276035 -0.000109777 0.010918087 -0.000776736 -0.000570731 -0.012450262 -0.001264808 -0.001183592 -0.001182593 -0.000111977 -0.003827019 0.001910212 0.001135296 0.004314320 0.001402626 -0.000368191 0.000697132 0.002967447 0.000621247 0.057246345 0.011083102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.437659681201 -955.437689900464 -0.000030219263 -955.437689169893 0.000000730571 -955.437690130142 -0.000000960249 -955.437690146903 -0.000000016761 -955.437690170559 -0.000000023656 -955.437690172353 -0.000000001794 -955.437690172464 -0.000000000111 -955.437690172468 -0.000000000005 -955.437690172 9 9.506769387843e+02 -5.698526948293e+03 2.055707821851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824431 -18.723954 -14.009490 -14.000434 -9.979771 -9.978224 -9.969561 -9.958629 -9.932557 -9.928781 -9.923531 -9.919275 -9.917878 -9.915763 -9.914461 -9.910188 -9.909815 -9.907644 -9.907188 -9.903940 -9.903125 -9.901074 -1.007631 -0.917326 -0.863268 -0.840137 -0.789468 -0.770068 -0.722394 -0.703667 -0.698526 -0.676315 -0.670463 -0.660853 -0.622070 -0.590632 -0.589055 -0.544030 -0.541844 -0.529530 -0.524083 -0.509219 -0.492086 -0.480532 -0.449336 -0.446839 -0.436830 -0.431337 -0.426118 -0.413741 -0.412222 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0.85515 0.88373 0.21285 0.09667 0.15575 1.17429 0.81409 0.72504 0.69181 0.82933 0.93082 0.88361 0.09694 0.19355 0.15863 1.17421 0.81391 0.73830 0.38890 0.89458 0.88905 0.85287 -0.07331 -0.12614 0.24379 1.17443 0.81358 0.76554 0.42515 0.95175 0.75813 0.82128 -0.03868 0.11518 0.19664 1.17444 0.81385 0.76573 0.39303 0.85160 0.93427 0.76881 -0.02810 -0.14487 0.16604 1.17423 0.81385 0.74201 0.44460 0.90379 0.90340 0.84393 -0.14402 -0.13722 0.24536 1.17430 0.81408 0.74185 0.55477 0.91611 0.91027 0.81264 0.12319 0.12533 0.26218 1.17439 0.81397 0.75352 0.58493 0.93938 0.92860 0.74033 0.09376 0.15759 0.21270 1.17451 0.81370 0.77811 0.34734 0.90293 0.88423 0.72066 0.08097 0.08698 0.18421 1.17430 0.81381 0.74965 0.45458 0.91631 0.90475 0.80806 -0.11385 -0.11635 0.22960 1.17443 0.81373 0.77207 0.34476 0.75246 0.95868 0.82564 0.05913 -0.08469 0.18287 1.17439 0.81400 0.75500 0.56537 0.92669 0.93701 0.74325 0.13925 0.08825 0.21344 1.17433 0.81407 0.74860 0.54469 0.93399 0.90659 0.79323 0.07863 0.13551 0.24660 1.17439 0.81414 0.75182 0.54100 0.93468 0.90612 0.77132 0.13742 -0.01055 0.23389 1.17443 0.81413 0.75744 0.53919 0.90914 0.93481 0.75259 -0.02794 0.12949 0.23121 0.51610 0.25637 0.51704 0.26109 0.51706 0.26261 0.51431 0.23503 0.51616 0.24822 0.51460 0.26195 0.51439 0.26413 0.51558 0.24630 0.51187 0.24628 0.51342 0.23191 0.51436 0.26212 0.50978 0.21355 0.45803 0.15032 0.49730 0.21396 0.50930 0.21095 0.51199 0.23288 0.51527 0.25163 0.51537 0.25281 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 O O N N 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 -0.302156 -0.257572 -0.182094 -0.670769 -0.412266 -0.397702 -0.457641 -0.444729 -0.498107 0.203855 0.016984 0.305190 0.210078 -0.434717 -0.399156 0.026373 0.179138 0.200923 -0.356652 -0.376221 -0.254228 -0.214494 0.227530 0.221875 0.220331 0.250662 0.235618 0.223457 0.221482 0.238114 0.241854 0.254670 0.223514 0.276670 0.391652 0.288745 0.279747 0.255129 0.233097 0.231815 0.00000 -2.23966991e+00 1.31816461e+00 7.37246356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6927 3.3504 0.1874 6.6081 -118.0297 -119.1304 -131.4879 15.1525 3.5791 1.6694 4.8530 3.7522 -8.6052 15.1525 3.5791 1.6694 -36.1854 -28.7842 -12.6282 -36.1533 52.8658 -3.2795 -11.8099 -2.0505 -0.1670 -2.9530 -6109.6848 -2651.4100 -438.0533 309.2106 -87.4067 279.7214 22.0085 -146.2549 -40.4837 -1490.8921 -1208.0738 -588.7846 -14.2851 4.2111 -21.6208 0 -955.4376902 6.128E-9 4.202E-5 3.6080666,2.7896975,-6.3977641,11.2655417,2.66094,1.2411789 C01 [X(C18H18N2O2)] -2.2396699 1.3181646 0.0737246 @ 0.000003474 0.000010714 -0.000022545 0.000023192 -0.000010864 -0.000084025 -0.000051347 0.000124669 -0.000059051 -0.000000091 -0.000030066 0.000087050 0.000068027 -0.000114774 0.000003387 0.000029747 -0.000019226 0.000098880 -0.000010063 0.000065591 0.000041137 -0.000018863 -0.000017473 -0.000076631 -0.000070403 -0.000020904 -0.000010810 0.000007398 -0.000046428 0.000041604 0.000044038 -0.000044398 0.000002153 0.000100408 -0.000022885 -0.000042531 0.000004182 -0.000034962 -0.000068992 -0.000011527 0.000055177 0.000014748 -0.000037650 0.000044639 0.000019093 -0.000080649 0.000075419 0.000226741 0.000002463 -0.000028053 -0.000074088 0.000039364 -0.000009525 -0.000000452 -0.000012973 0.000047375 0.000001152 0.000022616 -0.000022458 -0.000005618 -0.000035943 0.000007438 0.000004702 0.000004923 -0.000031125 -0.000015912 -0.000026110 0.000035694 0.000011300 -0.000008065 0.000005916 0.000018756 -0.000000230 0.000010247 -0.000013524 -0.000011599 0.000012801 -0.000041519 -0.000031821 -0.000009251 -0.000004219 0.000016237 -0.000010576 -0.000025927 0.000001369 0.000013261 0.000025144 -0.000010622 -0.000026908 -0.000004582 0.000037361 -0.000009400 0.000018515 -0.000011819 -0.000028717 -0.000005703 0.000008114 0.000021054 0.000007936 0.000015760 0.000008831 -0.000001735 0.000026743 0.000014658 -0.000015927 0.000002723 -0.000003765 -0.000028150 -0.000008103 -0.000001617 -0.000002688 0.000011233 -0.000002395 -0.000005587 -0.000021981 0.000002142 -0.000003258 -0.000009514 -0.000009851 -0.000008826 276.2047999999998 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000206222 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23159.inp" -scrdir="/scratch/" chk=000206222-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 000206222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000053 0.119272 0.021218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.864929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.7044893726 256 600 256 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.209584 0.000000 4.082579 7.327359 0.000000 4.814244 6.505578 2.743824 0.000000 5.028193 8.650173 1.498286 3.982878 0.000000 4.230146 7.312604 1.500360 3.551370 2.347059 0.000000 4.988531 8.882386 2.455628 5.195347 1.565793 2.475286 0.000000 4.461152 8.035523 2.453487 4.979352 2.473942 1.564408 1.565451 0.000000 2.825923 6.258914 1.510709 2.870415 2.490127 2.503153 3.159011 3.160672 0.000000 2.392091 4.915002 2.522400 2.422321 3.850819 3.092481 4.493392 4.078728 1.520072 0.000000 1.414436 3.709093 3.728348 3.692817 4.967612 3.983545 5.293430 4.700097 2.560449 1.410511 0.000000 3.703949 5.144640 3.025862 1.382475 4.437370 3.622364 5.370953 4.942159 2.565086 1.434943 2.435131 0.000000 2.472465 2.420792 4.941035 4.244016 6.279468 5.092078 6.659987 5.940104 3.888921 2.496857 1.426657 2.861727 0.000000 4.219229 4.297769 4.422833 2.459760 5.861475 4.809906 6.721799 6.135676 3.878026 2.484176 2.805429 1.435590 2.456539 0.000000 3.745429 2.905006 5.188760 3.724661 6.623832 5.413746 7.253967 6.545342 4.373594 2.856634 2.435251 2.455834 1.424090 1.393735 0.000000 2.931902 1.277741 6.215978 5.716024 7.481663 6.233620 7.662112 6.871263 5.090963 3.843172 2.533668 4.333801 1.472111 3.801436 2.518193 0.000000 2.474916 2.420842 6.383144 6.484497 7.460770 6.339717 7.379608 6.637943 5.173352 4.264346 2.856405 5.143878 2.496908 4.952245 3.824784 1.489548 0.000000 1.407057 3.696003 5.462919 6.086533 6.367296 5.460815 6.159086 5.542211 4.230311 3.689290 2.434695 4.868602 2.837109 5.082921 4.259346 2.528302 1.419377 0.000000 3.746129 2.898804 7.736911 7.897911 8.753379 7.618105 8.542720 7.777723 6.528063 5.680280 4.274353 6.549102 3.819129 6.264277 5.040569 2.532630 1.419539 2.436756 0.000000 2.390840 4.891580 6.142920 7.202132 6.788022 6.083660 6.305155 5.800056 4.963975 4.780778 3.694797 6.081370 4.247380 6.437973 5.667900 3.834031 2.473191 1.411886 2.834757 0.000000 4.217386 4.303077 8.239805 8.790736 9.075207 8.084175 8.660716 7.973495 7.033331 6.446421 5.098528 7.496840 4.951815 7.404538 6.270743 3.823579 2.456375 2.811702 1.405426 2.456731 0.000000 3.684638 5.124636 7.532647 8.481649 8.184351 7.399709 7.635296 7.075564 6.356118 6.064919 4.861271 7.292279 5.119123 7.474641 6.529562 4.328424 2.838919 2.428282 2.445804 1.408001 1.421606 0.000000 5.171304 8.857293 2.149165 4.211723 1.103417 3.318200 2.247172 3.401216 2.608216 4.056058 5.159098 4.668566 6.487976 6.095659 6.851034 7.678032 7.624741 6.502365 8.906705 6.878945 9.196953 8.274827 0.000000 6.022946 9.449231 2.122107 4.200064 1.106105 2.736648 2.204488 3.007464 3.404757 4.610703 5.826618 4.928230 7.059853 6.330131 7.240497 8.328495 8.411716 7.375402 9.727220 7.842659 10.097443 9.235236 1.787558 0.000000 5.279055 8.061639 2.122335 3.731506 2.735989 1.106173 3.007444 2.207714 3.414429 3.906224 4.890961 4.098719 5.871238 5.223691 5.986562 7.062896 7.290805 6.496157 8.571891 7.155376 9.089561 8.449159 3.785141 2.668829 0.000000 3.685521 6.361173 2.146313 3.451885 3.314643 1.102320 3.402478 2.246346 2.623946 2.656504 3.305557 3.174568 4.249419 4.143096 4.582840 5.337965 5.532745 4.816608 6.802259 5.584630 7.371647 6.835561 4.167915 3.783236 1.788267 0.000000 4.665050 8.769754 3.027121 5.689885 2.215956 3.232389 1.104177 2.214254 3.223926 4.611734 5.220802 5.688448 6.633920 7.009353 7.394221 7.509786 7.051080 5.733691 8.134975 5.692640 8.118836 6.995378 2.443714 3.066481 3.963272 3.975543 0.000000 6.067005 9.952953 3.350902 6.032944 2.216964 3.244668 1.103788 2.230161 4.222754 5.556908 6.385874 6.346787 7.739667 7.708842 8.297830 8.738622 8.432836 7.197000 9.562422 7.254211 9.618571 8.544060 2.830486 2.391179 3.479886 4.241453 1.778569 0.000000 5.399900 8.781656 3.352643 5.752618 3.248940 2.216472 2.229470 1.103757 4.226498 5.045546 5.630632 5.792643 6.783961 6.923613 7.342547 7.665154 7.427017 6.380229 8.501182 6.572842 8.656696 7.766264 4.244544 3.487544 2.399151 2.829541 2.964692 2.397895 0.000000 3.770134 7.433347 3.017634 5.383296 3.225404 2.211378 2.214928 1.103946 3.218065 3.981256 4.273956 5.061358 5.502417 6.139072 6.313409 6.246624 5.831958 4.686829 6.879874 4.814224 6.976683 6.043147 3.967600 3.959172 3.068103 2.439392 2.354267 2.971168 1.778655 0.000000 3.452776 6.755233 2.102377 3.001027 2.663106 3.418729 3.608555 4.006113 1.109137 2.151883 3.181730 2.915443 4.418007 4.212486 4.799312 5.622456 5.728823 4.802829 7.063915 5.488652 7.555243 6.863599 2.321356 3.529974 4.204245 3.675638 3.551710 4.590535 5.072487 4.135643 0.000000 2.322848 6.279757 2.185239 3.949596 2.772525 2.767897 2.887406 2.878426 1.107685 2.160811 2.647308 3.470421 4.073326 4.644833 4.868330 5.033182 4.795921 3.640722 6.051985 4.123567 6.362720 5.531471 2.880009 3.829280 3.825018 2.867414 2.640847 3.984796 3.974430 2.618537 1.787718 0.000000 5.315206 4.969265 5.093359 2.700546 6.501705 5.490361 7.484603 6.919535 4.749604 3.470802 3.901608 2.188755 3.451031 1.096249 2.166956 4.683794 5.938432 6.158285 7.198177 7.524233 8.394532 8.532622 6.738672 6.824212 5.722855 4.878707 7.862659 8.415022 7.643098 7.032580 4.992256 5.610315 0.000000 4.620914 2.558456 6.261604 4.631447 7.707925 6.423597 8.328826 7.562604 5.467679 3.951162 3.416683 3.460094 2.155688 2.177222 1.095016 2.691772 4.160158 4.891400 5.169261 6.295769 6.505373 6.981440 7.938026 8.297640 6.941696 5.541360 8.469065 9.367623 8.315249 7.299965 5.867216 5.936198 2.523882 0.000000 4.831392 7.133150 1.876346 1.044649 2.997787 2.833554 4.274009 4.196208 2.428794 2.550073 3.942041 2.055520 4.771625 3.354040 4.499370 6.219733 6.792182 6.189871 8.209116 7.160707 8.970187 8.503815 3.307816 3.156080 2.976001 3.033369 4.848828 5.051867 4.956602 4.737841 2.593979 3.497530 3.708786 5.478579 0.000000 5.728898 6.938221 3.641307 1.017802 4.795232 4.342352 6.065590 5.831256 3.886606 3.351974 4.517420 2.088017 4.841853 2.667255 4.050685 6.295493 7.212806 6.945530 8.607114 8.118995 9.582626 9.362504 5.023528 4.838841 4.322629 4.222744 6.628546 6.830546 6.516558 6.296224 3.949677 4.967259 2.475123 4.792491 1.806336 0.000000 4.620779 2.549730 8.500174 8.375530 9.605845 8.369021 9.474522 8.651121 7.312886 6.309615 4.904898 6.998493 4.153287 6.495214 5.167728 2.703870 2.152322 3.415183 1.095163 3.929373 2.192862 3.453510 9.774824 10.544510 9.268024 7.483724 9.124073 10.505925 9.352665 7.792360 7.837591 6.943509 7.326513 5.061772 8.794447 8.993058 0.000000 2.583388 5.837266 5.761675 7.191805 6.188226 5.737969 5.568643 5.231562 4.663628 4.823065 3.995982 6.218494 4.844228 6.801367 6.224085 4.696341 3.453825 2.168570 3.928569 1.094060 3.459193 2.191600 6.242605 7.258456 6.825233 5.423171 4.847181 6.458520 6.006415 4.242553 5.149592 3.678962 7.897569 6.974141 6.998176 8.162252 5.022897 0.000000 5.311986 4.973292 9.326326 9.861362 10.143658 9.135640 9.678945 8.978993 8.126060 7.531787 6.172600 8.553551 5.936618 8.392803 7.203768 4.704732 3.448554 3.906541 2.173873 3.445271 1.094854 2.184578 10.261760 11.168298 10.130779 8.411146 9.111061 10.611348 9.618428 7.957561 8.636878 7.439608 9.352836 7.336225 10.058239 10.635492 2.538889 4.363727 0.000000 4.557527 6.200070 8.200444 9.370248 8.700001 8.044266 8.007349 7.530974 7.070420 6.948689 5.824271 8.234801 6.182799 8.502137 7.599872 5.423928 3.934424 3.421857 3.437803 2.168349 2.185912 1.095506 8.763469 9.759058 9.097352 7.567958 7.278015 8.835842 8.163507 6.466844 7.546627 6.152726 9.571453 8.073577 9.313977 10.282800 4.363933 2.524168 2.515378 0.000000 C18H18N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,7,8,19,20,15,14,5,6,9,17,13,10,12,18,16,11,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40OO1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s9;s1s10;s4s10;s11;s12;s13s14;s2s13;s16;s1s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s4;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4451774 0.1976475 0.1446803 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= 14196 NPrTT= 72906 LenC2= 12469 LenP2D= 39827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.090405031056 -955.194987512310 -0.104582481254 -955.240492691748 -0.045505179439 -952.751501501170 2.488991190579 -955.152199361431 -2.400697860262 -955.384648175550 -0.232448814119 -955.431102589730 -0.046454414180 -955.436386508239 -0.005283918509 -955.437723295211 -0.001336786972 -955.437769254270 -0.000045959059 -955.437772610600 -0.000003356331 -955.437740567866 0.000032042734 -955.437750061127 -0.000009493261 -955.437748303250 0.000001757876 -955.437750216563 -0.000001913313 -955.437750291958 -0.000000075395 -955.437750292789 -0.000000000831 -955.437750292974 -0.000000000185 -955.437750293009 -0.000000000035 -955.437750293 19 9.506766370287e+02 -5.698526363494e+03 2.055707486799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 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= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 9.87D+02 2.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.38D+02 3.38D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.77D-01 5.85D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.07D-04 2.16D-03. 83 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 8.68D-08 2.77D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.27D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.18D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.475 -32.387 252.387 17.847 11.540 117.043 650.935 -51.454 498.045 65.919 42.282 197.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5801.400S 2017-11-15T03:16:08.000+01:00 -18.82444 -18.72395 -14.00949 -14.00044 -9.97978 -9.97823 -9.96957 -9.95864 -9.93256 -9.92878 -9.92354 -9.91928 -9.91788 -9.91576 -9.91446 -9.91019 -9.90982 -9.90765 -9.90719 -9.90394 -9.90313 -9.90108 -1.00763 -0.91732 -0.86327 -0.84014 -0.78947 -0.77007 -0.72240 -0.70367 -0.69853 -0.67632 -0.67047 -0.66086 -0.62207 -0.59063 -0.58906 -0.54403 -0.54185 -0.52953 -0.52409 -0.50922 -0.49209 -0.48054 -0.44934 -0.44684 -0.43683 -0.43134 -0.42612 -0.41374 -0.41223 -0.40332 -0.39474 -0.38907 -0.38382 -0.36621 -0.36219 -0.35659 -0.34559 -0.34304 -0.33979 -0.33642 -0.33127 -0.32180 -0.31843 -0.31442 -0.31266 -0.30980 -0.30771 -0.28828 -0.28609 -0.26380 -0.23665 -0.22933 -0.19986 -0.19245 -0.18558 -0.17905 -0.08367 -0.04505 -0.03288 -0.02789 0.02362 0.04765 0.06490 0.07475 0.08218 0.08549 0.09279 0.10217 0.10296 0.11289 0.11814 0.12067 0.12769 0.12975 0.13494 0.13732 0.13994 0.14799 0.15325 0.15939 0.16310 0.16979 0.17565 0.18320 0.19034 0.19451 0.20274 0.20743 0.21504 0.21734 0.22188 0.22787 0.23091 0.24323 0.25055 0.25610 0.25809 0.26368 0.26847 0.27314 0.27731 0.28222 0.28534 0.28898 0.28946 0.29442 0.29899 0.31371 0.31488 0.31929 0.32577 0.33392 0.33900 0.34568 0.35034 0.35189 0.36191 0.36562 0.36855 0.36932 0.37198 0.37606 0.38855 0.39207 0.39576 0.39790 0.40329 0.40875 0.41568 0.41959 0.42459 0.43059 0.43941 0.44421 0.44897 0.45060 0.46172 0.46406 0.48612 0.49592 0.50316 0.51549 0.52038 0.52509 0.53474 0.55793 0.57209 0.58117 0.60010 0.60622 0.60899 0.61889 0.63050 0.63194 0.65842 0.66793 0.67878 0.68367 0.68787 0.70900 0.75213 0.77167 0.79418 0.79986 0.83896 0.84299 0.85107 0.86743 0.87156 0.88975 0.89289 0.89928 0.91900 0.93004 0.94585 0.94991 0.95819 0.97858 0.98487 0.99796 1.00917 1.01506 1.01598 1.03976 1.05550 1.06977 1.07798 1.08906 1.10297 1.12494 1.13456 1.13883 1.14989 1.16290 1.18188 1.20067 1.20294 1.22211 1.22838 1.26933 1.27283 1.29061 1.31494 1.34956 1.42526 1.43237 1.47648 1.48961 1.50895 1.53623 1.70359 1.78633 22.28257 22.43592 22.48518 22.51634 22.56294 22.58014 22.58445 22.58620 22.60869 22.63332 22.65609 22.66977 22.67127 22.68683 22.73149 22.74902 22.77898 22.81670 31.51894 31.52347 41.54464 41.58275 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 O O N N 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 -0.302125 -0.257559 -0.182087 -0.670721 -0.412359 -0.397667 -0.457435 -0.444974 -0.498058 0.203647 0.016951 0.305212 0.210066 -0.434685 -0.399138 0.026445 0.179078 0.200838 -0.356615 -0.376188 -0.254199 -0.214489 0.227549 0.221885 0.220321 0.250677 0.235577 0.223435 0.221531 0.238173 0.241849 0.254661 0.223521 0.276678 0.391653 0.288753 0.279749 0.255130 0.233094 0.231824 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 O O N N C C C C C C C C C C C C C C C C C C -0.302125 -0.257559 -0.182087 0.009684 0.037076 0.073330 0.001577 0.014730 -0.001549 0.203647 0.016951 0.305212 0.210066 -0.211163 -0.122460 0.026445 0.179078 0.200838 -0.076865 -0.121058 -0.021105 0.017336 0.00000 -2.27425526e+00 -1.25311342e+00 -1.32866010e-01 3.16475036e+02 -3.23873788e+01 2.52387132e+02 1.78472519e+01 1.15400344e+01 1.17042615e+02 -12.5045 -0.0007 0.0002 0.0004 6.7361 10.0974 31.3817 38.3481 60.4680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8376 38.3006 60.4281 72.1116 74.8095 118.5846 136.2746 143.2939 164.3374 208.9240 256.7959 267.7134 278.7982 297.9966 306.1672 325.9857 347.2791 394.6259 413.1753 432.0108 467.2760 478.2539 500.2428 510.4139 531.9259 580.7484 597.5839 616.4168 630.1613 644.5136 662.8761 673.0256 690.6130 734.3130 755.6885 768.1367 782.2412 794.9379 801.8435 826.9895 834.5700 836.5378 875.4731 880.3987 881.1434 884.0420 917.9958 931.1046 943.2517 968.3219 981.6701 993.8680 998.3045 1011.6972 1021.6163 1028.7105 1046.9962 1065.8045 1091.9177 1107.4081 1127.5813 1160.0436 1168.5511 1178.6810 1191.8145 1194.6296 1209.0443 1220.6351 1226.5373 1245.1980 1255.5735 1269.6691 1286.0120 1302.4869 1304.2423 1318.8923 1322.8710 1350.2619 1357.9981 1396.4744 1399.5496 1443.9374 1455.2935 1462.4299 1464.9254 1467.6154 1473.7604 1477.7070 1492.5065 1510.5388 1546.9037 1561.4617 1588.7911 1601.7007 1616.2378 1639.7640 2963.6409 2997.2467 3001.5250 3009.1879 3017.1253 3024.3736 3058.5811 3073.4343 3082.1584 3094.6372 3120.8195 3129.2800 3135.4130 3148.4495 3159.6751 3161.3518 3172.1514 3613.8884 4.1913 3.8318 3.8615 5.2085 2.0151 3.4603 5.7180 4.0221 4.0351 3.6458 5.0986 4.0675 5.3032 3.5328 4.7209 3.9196 4.6171 3.1393 3.0612 3.4233 4.3439 1.2071 7.5932 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