Gaussian 09 GINC-KIMIK2132 CBGUSER 000036726 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17090.inp" -scrdir="/scratch/" chk=000036726.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036726 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 16 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 3 12 10 19 20 6 9 22 6 8 13 7 9 16 11 15 14 12 23 24 14 25 26 27 17 28 29 18 30 21 31 18 32 33 34 35 36 37 38 39 22 40 41 1.399 1.4198 1.4381 1.4711 1.4711 1.2962 1.3586 1.352 1.4787 1.4017 1.4039 1.4776 1.3917 1.3989 1.4674 1.406 1.4637 1.5178 1.0988 1.0981 1.3389 1.0889 1.0973 1.095 1.393 1.0874 1.0885 1.3964 1.0887 1.3882 1.0874 1.3904 1.0859 1.0861 1.0961 1.0957 1.0957 1.0968 1.0961 1.0942 1.381 1.0839 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 10 19 1 9 6 6 8 3 3 5 6 6 9 5 5 11 4 4 7 2 2 2 12 12 23 8 8 14 1 1 1 10 10 26 5 5 17 9 9 11 8 8 18 7 7 21 13 13 18 15 15 17 2 2 2 34 34 35 2 2 2 37 37 38 16 16 22 4 4 21 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 19 20 20 6 22 8 13 13 5 7 7 9 16 16 11 15 15 7 14 14 12 23 24 23 24 24 14 25 25 10 26 27 26 27 27 17 28 28 11 29 29 18 30 30 21 31 31 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 21 41 41 107.8301 111.3407 111.3526 109.4909 108.1424 117.8672 122.5307 116.8999 120.5639 119.1522 121.4392 119.3529 123.1967 118.1016 118.7004 124.3476 118.2192 117.2989 121.9152 113.7468 124.2014 111.5577 112.0316 110.3248 109.2549 107.9577 105.4596 127.4075 115.3342 117.2297 109.4005 109.183 107.0558 110.4512 111.7704 108.8919 120.2662 120.9708 118.7604 127.3898 114.9535 117.6111 121.1575 120.5461 118.2964 119.8855 122.1232 117.869 119.8011 120.0822 120.1164 119.986 119.9536 120.0593 112.0033 110.4116 110.5878 108.4399 108.5878 106.6312 110.3206 112.2638 111.7676 107.8035 105.0037 109.3581 117.6684 121.117 121.2105 123.9542 115.1522 120.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 1 1 22 22 9 9 8 8 13 13 6 6 13 13 6 6 8 8 3 3 5 5 6 6 16 16 6 6 9 9 5 5 15 15 5 5 11 11 4 4 7 7 2 2 2 23 23 23 24 24 24 8 8 25 25 5 5 28 28 8 8 30 30 7 7 31 31 13 13 32 32 16 16 40 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 3 12 12 12 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 9 9 22 22 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 16 16 16 16 11 11 11 11 15 15 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 6 10 26 27 12 23 24 12 23 24 34 35 36 34 35 36 37 38 39 37 38 39 5 7 7 14 21 41 3 7 3 7 11 15 11 15 17 28 17 28 9 16 9 16 4 14 4 14 21 31 21 31 14 25 14 25 18 30 18 30 11 29 11 29 1 26 27 1 26 27 1 26 27 9 29 9 29 18 32 18 32 17 33 17 33 22 40 22 40 15 33 15 33 4 41 4 41 -179.9953 -179.9984 -59.0182 58.7131 -178.0712 59.083 -58.0811 59.4245 -63.4213 179.4147 -62.6033 58.3534 176.1285 60.9669 -178.0764 -60.3013 172.622 52.3626 -70.9461 49.0588 -71.2006 165.4906 -179.9986 2.734 1.1658 177.0844 -0.7047 179.264 131.5049 -51.1699 -47.6382 129.687 -3.0978 -178.7624 176.0148 0.3502 179.4804 -1.1138 0.3194 179.7252 -131.3536 48.2224 51.3843 -129.0396 178.6884 3.2063 -0.8852 -176.3673 -179.488 4.6195 0.1075 -175.785 33.6907 -148.3272 -150.6082 27.3739 -0.866 179.0607 -176.8385 3.0882 150.165 -27.2989 -34.0239 148.5121 178.4861 58.2789 -63.1229 -57.0953 -177.3025 61.2957 57.1111 -63.0961 175.5021 0.212 177.6171 -177.7369 -0.3318 -0.488 179.6807 -179.9068 0.2618 0.7109 -179.6748 -179.2175 0.3968 0.3327 -178.9471 176.3979 -2.8819 -0.0212 -179.6351 179.8101 0.1962 -0.036 179.9971 179.2431 -0.7239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12468 LenP2D= 39314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.95D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00427 0.00748 0.00822 0.01138 0.01309 0.01465 0.01686 0.01703 0.01821 0.01855 0.01939 0.02072 0.02085 0.02108 0.02112 0.02129 0.02171 0.02174 0.02199 0.02225 0.02251 0.02299 0.02325 0.02369 0.02420 0.02487 0.02648 0.02954 0.04498 0.04599 0.05530 0.05727 0.05785 0.06983 0.07018 0.07439 0.07480 0.09322 0.11073 0.12666 0.13322 0.15643 0.15886 0.15982 0.15986 0.15996 0.15998 0.15999 0.16000 0.16001 0.16004 0.16008 0.16008 0.16022 0.16025 0.16203 0.17598 0.18027 0.20458 0.21118 0.21713 0.21999 0.22112 0.22202 0.22603 0.23319 0.23575 0.24106 0.24310 0.24701 0.25049 0.25647 0.30148 0.31212 0.33745 0.33873 0.33924 0.33971 0.34009 0.34098 0.34122 0.34148 0.34186 0.34228 0.34357 0.34649 0.34931 0.34947 0.34964 0.34995 0.35112 0.35184 0.35279 0.35302 0.35409 0.35526 0.35661 0.35859 0.37009 0.39719 0.40623 0.41413 0.42125 0.43389 0.43867 0.44923 0.45441 0.45816 0.46661 0.46853 0.47720 0.49405 0.53541 0.53983 0.57794 0.73678 RFO step: Lambda=-6.44428395D-08. 1 2 0.00087738 0.00000045 0.00000017 0.00000009 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 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 2.75694 2.80272 2.79835 2.79235 2.79291 2.51251 2.61487 2.56279 2.82374 2.71001 2.68493 2.81685 2.71087 2.68614 2.77020 2.69805 2.76813 2.90232 2.11683 2.08876 2.59350 2.07673 2.08698 2.08884 2.66200 2.06737 2.07155 2.65621 2.07219 2.65866 2.06417 2.67523 2.06982 2.06980 2.11657 2.08661 2.08775 2.08681 2.11771 2.08489 2.67532 2.06765 2.07198 1.87746 1.95794 1.97762 1.95036 1.97810 2.07396 2.14541 2.05458 2.08107 1.96697 2.19309 2.12097 2.14043 2.08795 2.05393 2.18114 2.06332 2.03850 2.12488 1.97233 2.18597 1.94470 1.96300 1.89084 1.90956 1.88255 1.86985 2.26508 1.99330 2.02162 1.84117 1.91671 1.89554 1.92859 1.97303 1.90724 2.12061 2.06255 2.09994 2.25114 1.96523 2.05986 2.12816 2.06585 2.08913 2.09812 2.08264 2.10231 2.08741 2.09510 2.10064 2.08544 2.09664 2.10110 1.98118 1.91551 1.91115 1.88683 1.88249 1.88400 1.90885 1.97236 1.93007 1.88582 1.87771 1.88616 2.06468 2.11539 2.10278 2.14836 2.02274 2.11209 2.97272 3.08222 -1.12245 0.96229 -2.79045 1.34123 -0.72222 1.26416 -0.88735 -2.95080 -1.12430 0.98908 3.05421 1.11871 -3.05110 -0.98598 -3.09961 1.08213 -1.03485 0.95106 -1.15039 3.01582 3.07398 0.00237 0.06225 -3.07712 -0.00633 3.13689 2.31970 -0.88860 -0.75121 2.32367 0.07388 -3.04444 -3.13941 0.02545 3.06662 -0.06108 -0.00699 -3.13469 -2.29700 0.79864 0.92034 -2.26720 3.02765 -0.11644 -0.06884 3.07025 -3.07775 0.04760 0.02015 -3.13769 0.38709 -2.84504 -2.77747 0.27358 -0.02813 3.12368 3.13482 0.00345 2.73780 -0.27309 -0.40147 2.87082 3.05775 0.98715 -1.15656 -1.04376 -3.11436 1.02511 0.98457 -1.08603 3.05344 0.02800 3.03286 -3.02185 -0.01698 -0.01009 3.14097 3.11731 -0.01481 0.01145 -3.13021 -3.14050 0.00104 0.03175 -3.13753 -3.09342 0.02049 0.00797 -3.13357 3.14006 -0.00148 -0.04052 3.09937 3.12856 -0.01474 0.00013 0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00025 -0.00016 -0.00016 -0.00007 -0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00004 0.00003 -0.00005 -0.00012 -0.00009 -0.00020 -0.00017 -0.00003 0.00005 -0.00001 0.00008 0.00006 0.00002 0.00003 -0.00001 0.00052 0.00020 -0.00009 -0.00008 -0.00010 -0.00009 -0.00003 0.00000 0.00006 -0.00006 -0.00003 0.00008 -0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00031 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00006 0.00008 -0.00002 0.00009 -0.00006 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00006 -0.00010 -0.00005 0.00003 0.00002 0.00001 -0.00013 -0.00004 0.00008 0.00001 0.00006 -0.00006 0.00015 -0.00009 0.00007 -0.00001 -0.00003 -0.00002 0.00009 -0.00007 -0.00003 0.00011 -0.00008 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00007 0.00005 -0.00003 0.00000 -0.00010 0.00008 0.00001 0.00011 -0.00005 -0.00020 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00072 -0.00069 -0.00071 -0.00012 -0.00018 -0.00005 -0.00008 -0.00014 -0.00001 0.00006 0.00007 0.00002 0.00006 0.00006 0.00002 0.00008 0.00008 -0.00005 0.00011 0.00011 -0.00002 -0.00006 -0.00015 -0.00025 -0.00010 0.00018 0.00025 -0.00044 -0.00035 -0.00027 -0.00018 0.00036 0.00034 0.00019 0.00016 -0.00026 -0.00031 -0.00009 -0.00014 0.00007 0.00026 -0.00003 0.00016 0.00033 0.00016 0.00014 -0.00003 -0.00014 0.00008 0.00004 0.00026 0.00000 -0.00002 0.00002 0.00000 -0.00008 -0.00007 -0.00010 -0.00009 -0.00010 -0.00036 0.00006 -0.00020 0.00067 0.00078 0.00063 0.00073 0.00084 0.00069 0.00065 0.00076 0.00061 -0.00025 0.00002 -0.00023 0.00003 -0.00006 -0.00008 -0.00001 -0.00004 -0.00007 -0.00014 -0.00008 -0.00015 -0.00011 0.00002 -0.00034 -0.00022 0.00014 0.00021 0.00017 0.00024 0.00000 -0.00008 -0.00012 -0.00020 2.75746 2.80293 2.79825 2.79227 2.79281 2.51242 2.61484 2.56279 2.82380 2.70995 2.68490 2.81693 2.71083 2.68609 2.77020 2.69804 2.76814 2.90226 2.11682 2.08877 2.59348 2.07671 2.08697 2.08878 2.66205 2.06736 2.07154 2.65623 2.07218 2.65868 2.06417 2.67521 2.06981 2.06979 2.11655 2.08662 2.08774 2.08684 2.11768 2.08489 2.67529 2.06764 2.07197 1.87716 1.95793 1.97765 1.95033 1.97807 2.07395 2.14538 2.05452 2.08115 1.96695 2.19318 2.12090 2.14041 2.08793 2.05397 2.18115 2.06329 2.03853 2.12488 1.97234 2.18596 1.94472 1.96302 1.89082 1.90958 1.88261 1.86974 2.26503 1.99333 2.02164 1.84119 1.91658 1.89550 1.92867 1.97304 1.90731 2.12055 2.06270 2.09985 2.25121 1.96523 2.05983 2.12814 2.06594 2.08906 2.09809 2.08276 2.10223 2.08740 2.09513 2.10062 2.08547 2.09662 2.10109 1.98118 1.91558 1.91121 1.88680 1.88250 1.88390 1.90893 1.97238 1.93019 1.88577 1.87751 1.88618 2.06468 2.11539 2.10279 2.14837 2.02270 2.11211 2.97271 3.08151 -1.12313 0.96157 -2.79057 1.34106 -0.72227 1.26408 -0.88748 -2.95081 -1.12424 0.98916 3.05423 1.11876 -3.05103 -0.98596 -3.09953 1.08221 -1.03489 0.95117 -1.15028 3.01580 3.07392 0.00223 0.06200 -3.07722 -0.00616 3.13714 2.31926 -0.88894 -0.75148 2.32350 0.07425 -3.04410 -3.13923 0.02561 3.06635 -0.06139 -0.00709 -3.13483 -2.29694 0.79890 0.92031 -2.26704 3.02798 -0.11629 -0.06870 3.07022 -3.07790 0.04768 0.02018 -3.13742 0.38709 -2.84506 -2.77746 0.27358 -0.02822 3.12361 3.13472 0.00336 2.73770 -0.27345 -0.40142 2.87062 3.05843 0.98794 -1.15593 -1.04303 -3.11352 1.02580 0.98522 -1.08527 3.05405 0.02775 3.03288 -3.02209 -0.01695 -0.01015 3.14089 3.11729 -0.01485 0.01138 -3.13034 -3.14058 0.00088 0.03165 -3.13751 -3.09375 0.02027 0.00811 -3.13336 3.14022 -0.00124 -0.04052 3.09929 3.12843 -0.01495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000013 0.003362 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.645521e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 3 12 10 19 20 6 9 22 6 8 13 7 9 16 11 15 14 12 23 24 14 25 26 27 17 28 29 18 30 21 31 18 32 33 34 35 36 37 38 39 22 40 41 1.4589 1.4831 1.4808 1.4776 1.4779 1.3296 1.3837 1.3562 1.4943 1.4341 1.4208 1.4906 1.4345 1.4214 1.4659 1.4277 1.4648 1.5358 1.1202 1.1053 1.3724 1.099 1.1044 1.1054 1.4087 1.094 1.0962 1.4056 1.0966 1.4069 1.0923 1.4157 1.0953 1.0953 1.12 1.1042 1.1048 1.1043 1.1206 1.1033 1.4157 1.0942 1.0964 -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 3 10 10 19 1 9 6 6 8 3 3 5 6 6 9 5 5 11 4 4 7 2 2 2 12 12 23 8 8 14 1 1 1 10 10 26 5 5 17 9 9 11 8 8 18 7 7 21 13 13 18 15 15 17 2 2 2 34 34 35 2 2 2 37 37 38 16 16 22 4 4 21 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 19 20 20 6 22 8 13 13 5 7 7 9 16 16 11 15 15 7 14 14 12 23 24 23 24 24 14 25 25 10 26 27 26 27 27 17 28 28 11 29 29 18 30 30 21 31 31 18 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 21 41 41 107.5707 112.1817 113.3096 111.7476 113.3366 118.8292 122.923 117.7186 119.2365 112.6993 125.6549 121.5224 122.6377 119.6307 117.6816 124.9703 118.2197 116.7975 121.7466 113.0063 125.247 111.4228 112.4719 108.3372 109.4099 107.8624 107.1343 129.7793 114.2075 115.8303 105.4915 109.8193 108.6067 110.5001 113.0466 109.2768 121.502 118.1755 120.3177 128.9809 112.5996 118.0215 121.9344 118.3647 119.6983 120.2134 119.3267 120.4533 119.6 120.0402 120.3576 119.4872 120.1284 120.3844 113.5135 109.7506 109.501 108.1076 107.859 107.9451 109.3688 113.008 110.5849 108.0497 107.5851 108.0688 118.2973 121.2032 120.4803 123.0919 115.8944 121.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 3 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 1 1 22 22 9 9 8 8 13 13 6 6 13 13 6 6 8 8 3 3 5 5 6 6 16 16 6 6 9 9 5 5 15 15 5 5 11 11 4 4 7 7 2 2 2 23 23 23 24 24 24 8 8 25 25 5 5 28 28 8 8 30 30 7 7 31 31 13 13 32 32 16 16 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 3 12 12 12 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 6 6 9 9 22 22 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 16 16 16 16 11 11 11 11 15 15 15 15 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 6 10 26 27 12 23 24 12 23 24 34 35 36 34 35 36 37 38 39 37 38 39 5 7 7 14 21 41 3 7 3 7 11 15 11 15 17 28 17 28 9 16 9 16 4 14 4 14 21 31 21 31 14 25 14 25 18 30 18 30 11 29 11 29 1 26 27 1 26 27 1 26 27 9 29 9 29 18 32 18 32 17 33 17 33 22 40 22 40 15 33 15 33 4 41 4 170.3245 176.5984 -64.3115 55.1349 -159.8807 76.8471 -41.3803 72.431 -50.8412 -169.0686 -64.4175 56.6704 174.9932 64.0971 -174.815 -56.4922 -177.5944 62.0016 -59.2924 54.4916 -65.9124 172.7936 176.1262 0.136 3.5666 -176.3061 -0.3628 179.7303 132.909 -50.9129 -43.0414 133.1367 4.2332 -174.4336 -179.8752 1.458 175.7042 -3.4996 -0.4005 -179.6043 -131.6087 45.7588 52.7316 -129.901 173.4717 -6.6717 -3.9443 175.9122 -176.3423 2.7272 1.1544 -179.7761 22.1785 -163.0088 -159.1375 15.6751 -1.6118 178.9737 179.6121 0.1976 156.8646 -15.6469 -23.0028 164.4857 175.1965 56.5598 -66.2661 -59.8028 -178.4395 58.7347 56.4119 -62.2248 174.9494 1.604 173.7703 -173.1394 -0.9731 -0.5783 179.9644 178.6085 -0.8487 0.6558 -179.3476 -179.9373 0.0594 1.8192 -179.7672 -177.2396 1.1739 0.4565 -179.5402 179.912 -0.0847 -2.3216 177.5806 179.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674585 0.000000 1.399033 4.721967 0.000000 4.516754 7.632400 4.731673 0.000000 3.589159 7.113225 2.394595 4.456475 0.000000 2.183301 5.817165 1.296213 3.772272 1.478697 0.000000 2.504239 6.069963 2.421014 2.404567 2.551808 1.477563 0.000000 4.631683 8.185358 3.557081 4.358991 1.401672 2.525939 3.144654 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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 1.13241 0.85919 0.95449 0.93031 0.94026 1.13221 1.33737 0.16206 0.33483 0.47245 1.15936 0.83093 0.83518 0.71739 0.90431 0.96852 1.15460 0.05340 0.11603 0.31474 1.16012 0.82977 0.92431 0.81209 0.83356 1.07588 0.89488 -0.03877 0.16798 0.27636 1.15975 0.83027 0.88895 0.75228 0.94970 1.02979 0.95148 0.21062 0.05725 0.19126 1.17430 0.81373 0.75595 0.42746 0.89919 0.88132 0.84836 -0.17310 0.01486 0.06845 1.17425 0.81376 0.76041 0.45799 0.91085 0.90833 0.79805 -0.02488 0.17529 0.25182 1.17426 0.81376 0.75729 0.38998 0.87304 0.90796 0.86592 0.02231 -0.16518 0.04050 1.17431 0.81381 0.75685 0.43463 0.91754 0.87282 0.83706 -0.19522 0.05707 -0.01556 1.17434 0.81380 0.76639 0.40927 0.85798 0.88448 0.85949 0.11431 0.05769 0.13818 1.17425 0.81417 0.73382 0.60180 0.83094 0.89018 0.95203 0.03025 0.11800 0.24014 1.17436 0.81395 0.75370 0.53426 0.86548 0.89104 0.87332 0.23123 0.10272 0.13052 1.17432 0.81408 0.75152 0.57866 0.77580 0.86680 0.98239 0.04999 0.10294 0.20188 1.17436 0.81393 0.75471 0.54069 0.93516 0.86043 0.83321 0.16217 0.11947 0.20944 1.17437 0.81394 0.75607 0.51799 0.83635 0.92191 0.87060 0.13469 0.10815 0.16096 1.17435 0.81398 0.75304 0.54669 0.92100 0.86746 0.84075 0.13999 0.14273 0.21798 1.17439 0.81391 0.76231 0.50619 0.82758 0.94850 0.84212 0.15683 0.03832 0.17928 1.17437 0.81410 0.75591 0.51121 0.91351 0.88307 0.83332 -0.02025 0.19033 0.18486 1.17437 0.81410 0.75541 0.52001 0.93207 0.87068 0.82482 0.12422 0.11228 0.11843 1.17426 0.81429 0.73658 0.67326 0.84801 0.89954 0.94665 0.13736 0.18719 0.20896 1.17425 0.81431 0.73454 0.68750 0.95400 0.88025 0.86520 0.23665 0.15253 0.15318 1.17432 0.81410 0.75490 0.49356 0.85882 0.93308 0.86025 0.19290 -0.05873 0.18019 1.17438 0.81411 0.77061 0.48228 0.81708 0.97238 0.81703 0.18912 0.17550 0.17472 0.51896 0.30256 0.51769 0.24018 0.51931 0.25545 0.51684 0.25345 0.52378 0.25836 0.51788 0.22038 0.51557 0.23867 0.51954 0.23011 0.51864 0.22176 0.52035 0.24165 0.52043 0.24337 0.51795 0.28936 0.51675 0.25144 0.51654 0.25255 0.51610 0.25856 0.51735 0.28814 0.51889 0.23921 0.51852 0.24272 0.52245 0.22894 -1.6479 -1.1706 2.1644 2.9615 -108.5147 -130.2409 -125.6500 -9.5559 -9.3427 -2.4071 12.9539 -8.7724 -4.1815 -9.5559 -9.3427 -2.4071 33.0054 -7.3867 -5.2460 5.1351 -32.0526 -1.4646 29.1533 14.1422 35.9182 -3.8799 -7059.4043 -2784.0436 -665.8977 -141.1158 -124.5322 -164.9809 43.7990 -29.9953 -0.6400 -1734.4538 -1444.1014 -553.8362 -82.2037 21.5150 -35.5384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739611 0.000000 1.458907 4.861215 0.000000 4.848903 8.078112 4.857932 0.000000 3.681071 7.209316 2.352415 4.588295 0.000000 2.330859 6.013784 1.329561 3.833462 1.494256 0.000000 2.779328 6.428169 2.510003 2.462001 2.604571 1.490612 0.000000 4.817092 8.328603 3.567930 4.524175 1.434076 2.572690 3.233548 0.000000 3.982317 7.471862 3.687399 1.383729 3.239366 2.566380 1.434530 3.232014 0.000000 2.403190 1.480821 3.698814 6.671478 6.032103 4.730586 5.009072 7.160163 6.084688 0.000000 5.156448 8.632361 4.184479 3.672946 2.572027 3.088206 3.189091 1.465924 2.560967 7.423066 0.000000 1.483138 2.492590 2.373712 6.242857 4.718894 3.579635 4.240373 5.870844 5.380124 1.535841 6.297032 0.000000 4.207619 7.433098 2.819682 5.886388 1.420804 2.495289 3.740720 2.462842 4.579298 6.380733 3.843055 4.987631 0.000000 4.842150 8.286996 4.226749 2.375881 3.197090 3.087668 2.574681 2.570406 1.464830 6.999334 1.372421 6.103624 4.597068 0.000000 6.048603 9.441882 4.689150 5.810191 2.455884 3.851119 4.615352 1.427747 4.586856 8.353461 2.464665 6.975096 2.803373 3.764991 0.000000 2.803665 6.121660 3.105239 2.825375 3.743872 2.517451 1.421446 4.561307 2.443962 4.642512 4.574213 4.241851 4.602403 3.829425 5.886340 0.000000 5.583101 8.673845 4.163832 6.906258 2.468737 3.807122 4.977750 2.857755 5.605915 7.703976 4.320386 6.263725 1.408672 5.346755 2.436969 5.909914 0.000000 6.379377 9.608308 4.941537 6.874718 2.850434 4.340591 5.336423 2.477344 5.609895 8.602747 3.778592 7.156781 2.441012 5.007893 1.405608 6.460836 1.415673 0.000000 4.822766 1.477648 6.087698 8.644044 8.422964 7.128620 7.314293 9.482188 8.239854 2.455304 9.629745 3.787929 8.764767 9.125253 10.669156 6.867304 10.044316 10.933416 0.000000 4.420343 1.477947 5.346042 9.062852 7.638355 6.586522 7.173098 8.875899 8.362588 2.471678 9.390830 3.100635 7.589366 9.183952 9.869809 6.820443 8.747508 9.828115 2.446653 0.000000 3.974456 6.898740 4.456013 2.437208 4.956620 3.810159 2.452061 5.546262 2.796496 5.436410 5.271288 5.335900 5.903306 4.253952 6.873329 1.406902 7.150062 7.576481 7.399948 7.708942 0.000000 4.824101 7.812511 5.139096 1.356168 5.258711 4.281907 2.793657 5.487747 2.358742 6.377606 4.859917 6.206100 6.412414 3.638643 6.800122 2.423227 7.547773 7.718593 8.255017 8.762244 1.415719 0.000000 2.636193 2.171568 3.966293 6.684094 6.211733 4.884724 5.018002 7.425342 6.191974 1.120179 7.745676 2.181074 6.484652 7.268290 8.627799 4.366192 7.839051 8.820063 2.895608 2.712646 5.082396 6.196144 0.000000 2.577482 2.108191 3.952037 6.122421 6.176397 4.784131 4.810754 7.157446 5.688970 1.105324 7.198814 2.149876 6.752914 6.613759 8.436991 4.457056 8.100038 8.860334 2.552209 3.400599 5.049546 5.828415 1.790558 0.000000 6.155025 9.513161 5.158841 4.426008 3.483945 4.141424 4.267539 2.162819 3.492787 8.362644 1.098957 7.215367 4.614667 2.098938 2.593031 5.644160 4.827873 3.993760 10.498603 10.296393 6.258040 5.701614 8.751865 8.104535 0.000000 2.128397 2.732660 2.653663 6.480080 4.835103 3.832784 4.603079 5.817810 5.555488 2.183230 6.162661 1.104384 5.183715 6.052403 6.870663 4.877018 6.358384 7.118138 3.976932 3.490164 5.953617 6.632618 3.104469 2.505518 6.970817 0.000000 2.113693 2.846654 2.558781 6.943930 4.768829 3.851560 4.730942 6.040281 5.988535 2.215815 6.699947 1.105364 4.713239 6.676962 6.998480 4.719217 5.911660 6.960176 4.276187 2.895017 5.921665 6.897492 2.552415 3.098106 7.623286 1.802085 0.000000 3.803353 6.784785 2.575838 6.259647 2.164116 2.657569 3.916490 3.444922 5.013091 5.781772 4.728675 4.436930 1.094007 5.294155 3.897201 4.487327 2.176483 3.436255 8.145250 6.789651 5.849963 6.581523 5.788521 6.297120 5.583293 4.794509 3.985778 0.000000 5.692529 8.965679 5.212458 2.460452 4.277699 4.133975 3.470910 3.515097 2.140460 7.703138 2.121046 6.919341 5.671264 1.096215 4.547680 4.577652 6.349052 5.875065 9.689246 9.964560 4.726992 3.815136 8.007649 7.192349 2.366404 6.802700 7.582596 6.387847 0.000000 6.942972 10.325167 5.632391 6.136250 3.444718 4.738106 5.330216 2.174508 5.031260 9.239185 2.632122 7.885125 3.899916 3.962335 1.096558 6.645969 3.431213 2.169199 11.510579 10.825737 7.506001 7.245032 9.556663 9.240865 2.297267 7.705483 7.979996 4.993696 4.519986 0.000000 2.446561 5.544828 2.910099 3.917435 3.951643 2.715730 2.175914 5.026791 3.437971 4.093017 5.301033 3.741751 4.508434 4.736181 6.274522 1.092312 5.863852 6.634436 6.360773 6.064716 2.174927 3.422114 3.643366 4.136130 6.395721 4.563849 4.047889 4.136606 5.566097 7.146593 0.000000 6.203290 9.039360 4.835552 7.899624 3.456955 4.668884 5.877030 3.953026 6.614570 8.165663 5.415506 6.731658 2.174588 6.428464 3.432869 6.677179 1.095301 2.184293 10.454738 8.936974 7.947307 8.456191 8.251283 8.680588 5.899148 6.871809 6.213869 2.509278 7.439282 4.340581 6.489503 0.000000 7.447116 10.590881 6.000453 7.849945 3.945702 5.435485 6.413183 3.465299 6.620201 9.633480 4.637385 8.165882 3.436887 5.921825 2.172766 7.531638 2.184569 1.095289 11.939502 10.754265 8.622240 8.726135 9.859682 9.916602 4.656650 8.091847 7.916576 4.347309 6.709109 2.498654 7.698933 2.523229 0.000000 5.148281 2.181406 6.497819 8.781533 8.816658 7.469270 7.519108 9.932612 8.487449 2.808384 10.089624 4.290358 9.138178 9.508102 11.153807 6.867530 10.457776 11.401272 1.120041 2.796213 7.277391 8.225644 2.809730 2.928114 11.014422 4.711910 4.707428 8.457787 10.079447 12.024843 6.289463 10.846929 12.426566 0.000000 4.816469 2.122590 6.108070 8.160049 8.372257 7.033500 7.085714 9.310832 7.850278 2.683601 9.293821 3.967233 8.883755 8.695380 10.550900 6.702305 10.180330 10.952673 1.104185 3.399742 7.116941 7.815815 3.272874 2.308526 10.116911 4.003393 4.688192 8.379803 9.154791 11.321381 6.362460 10.693343 11.976885 1.800687 0.000000 5.751457 2.119888 6.926392 9.680497 9.263691 8.033550 8.316735 10.315837 9.236983 3.405364 10.495168 4.574527 9.536884 10.052496 11.449798 7.930358 10.762920 11.664731 1.104787 2.668724 8.496355 9.334290 3.886035 3.577659 11.326068 4.618513 4.940972 8.900317 10.610764 12.287298 7.408139 11.120144 12.637889 1.798335 1.786473 0.000000 5.431920 2.118100 6.309002 10.054457 8.584035 7.576700 8.202065 9.787627 9.352707 3.416359 10.295491 4.044416 8.504596 10.116876 10.740563 7.891973 9.603865 10.673439 2.651073 1.104295 8.760263 9.778318 3.745983 4.213526 11.159088 4.230687 3.843333 7.715951 10.870063 11.678683 7.159717 9.751122 11.565051 3.088755 3.645695 2.393319 0.000000 4.706007 2.175980 5.707393 9.204500 7.963168 6.870623 7.337424 9.267256 8.588440 2.802856 9.810016 3.609225 7.869449 9.540837 10.284708 6.785070 9.059960 10.207859 2.803694 1.120642 7.592045 8.754181 2.575746 3.739423 10.774297 4.247389 3.333111 6.991858 10.341776 11.275784 5.928071 9.210118 11.146868 2.691468 3.821523 3.133083 1.800604 0.000000 4.128356 2.132639 4.789716 8.943582 6.979499 6.082887 6.865607 8.239591 8.103315 2.737346 8.887577 2.778158 6.787391 8.829930 9.131655 6.656239 7.867568 8.984026 3.404023 1.103275 7.699795 8.752969 3.024222 3.772950 9.775285 3.139150 2.237300 5.964206 9.679410 10.109587 5.880417 7.989677 9.867946 3.828299 4.232329 3.650840 1.781251 1.799999 0.000000 4.509738 7.011184 5.183551 3.416587 5.876807 4.699103 3.451793 6.564540 3.890059 5.595736 6.354687 5.741658 6.695405 5.345235 7.867239 2.184392 7.961839 8.487298 7.375185 7.759067 1.094155 2.184695 5.059594 5.236392 7.346291 6.475533 6.284828 6.510557 5.783997 8.533408 2.527460 8.682260 9.527652 7.088849 7.145656 8.479507 8.803747 7.497139 7.854423 0.000000 5.802951 8.549727 6.210656 2.083298 6.330303 5.376682 3.889243 6.476933 3.330910 7.150317 5.737718 7.132339 7.488535 4.457907 7.754337 3.428327 8.596265 8.715917 8.843686 9.547152 2.192265 1.096444 6.929675 6.518200 6.484680 7.558528 7.863119 7.661025 4.415716 8.121385 4.347299 9.506628 9.698255 8.742952 8.341888 9.923571 10.542934 9.493239 9.623504 2.535696 0.000000 0.3729924 0.1600640 0.1220170 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12293 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.146229326423 -935.237520083299 -0.091290756875 -935.376853978043 -0.139333894745 -935.050054476584 0.326799501460 -935.394252010740 -0.344197534156 -935.430224635214 -0.035972624474 -935.430609278277 -0.000384643063 -935.430649367515 -0.000040089239 -935.430662303245 -0.000012935730 -935.430743706094 -0.000081402849 -935.430743337819 0.000000368274 -935.430744165847 -0.000000828028 -935.430744268147 -0.000000102300 -935.430744308787 -0.000000040639 -935.430744312158 -0.000000003371 -935.430744312211 -0.000000000053 -935.430744312242 -0.000000000031 -935.430744312 17 9.323412897072e+02 -5.567818772628e+03 2.004858422543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 4160749568 MDV= 3602363467 LenX= 3602363467 LenY= 3602296462 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48343891e-01 -4.60545564e-01 8.51526557e-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 41 8 7 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 1 -0.020556124 0.023030551 -0.002723250 -0.018506396 -0.014119604 -0.004063158 0.008064492 -0.026730277 -0.002910337 -0.000519540 0.016724357 -0.000593612 -0.023698350 -0.002807830 0.010737014 0.030269822 0.017287870 -0.002650243 -0.000362362 -0.019853635 0.009101469 0.009425624 0.008717360 -0.014491142 0.011306946 0.006756683 -0.019049824 0.018050940 0.012639674 -0.006296509 0.010336282 -0.021076075 0.001162008 -0.016782370 -0.019139339 -0.004203574 -0.001200289 -0.005500666 0.005624665 -0.012606919 0.016522788 -0.002319121 0.009786911 -0.004887516 -0.001404670 -0.004621821 -0.000380664 0.019738478 -0.003335787 -0.010791899 0.009040581 0.014049132 0.000317606 -0.004570640 0.001173638 -0.001965312 -0.010988988 -0.004837249 -0.010935257 -0.008301976 -0.010668940 -0.004884156 0.011922861 0.012638251 0.022238595 -0.011725575 0.000181404 0.006958696 0.015142671 -0.001003943 0.002890773 -0.005719776 0.006028572 -0.000454313 -0.003222866 -0.002442487 -0.004733982 -0.004882084 -0.002906941 -0.006974454 0.003475144 -0.006042566 0.001409374 0.000247759 0.000193166 0.006942142 -0.000367509 0.002042927 0.003947935 -0.003945779 -0.000828464 -0.005146584 -0.002150511 0.000370101 -0.005439294 0.003797486 0.005971014 -0.002602100 0.000287942 -0.003954054 0.007866316 0.011937195 0.002347517 0.004646176 -0.003654931 -0.003614359 -0.004443943 0.000001208 -0.005794535 0.000372085 -0.001718991 0.001206548 0.004420830 0.014204225 0.005900125 -0.002182245 0.000283404 -0.004397578 0.003047880 0.004157729 -0.000662341 0.008311453 0.001093226 0.030269822 0.009850135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.458602030121 -935.458615994938 -0.000013964817 -935.458615778140 0.000000216799 -935.458616071358 -0.000000293218 -935.458616098120 -0.000000026762 -935.458616101771 -0.000000003651 -935.458616102838 -0.000000001067 -935.458616102803 0.000000000035 -935.458616102864 -0.000000000061 -935.458616103 9 9.308073128956e+02 -5.480479290664e+03 1.962230044354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 4160749568 MDV= 3602363467 LenX= 3602363467 LenY= 3602296462 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800840 -14.046516 -13.999569 -13.993955 -9.953056 -9.952938 -9.940624 -9.939194 -9.934399 -9.929309 -9.927992 -9.924625 -9.922745 -9.918324 -9.916059 -9.913439 -9.912718 -9.912643 -9.912619 -9.912146 -9.910823 -9.909283 -0.978516 -0.868495 -0.839666 -0.818605 -0.782118 -0.739041 -0.734730 -0.701579 -0.693457 -0.669494 -0.659670 -0.638330 -0.600871 -0.597231 -0.575159 -0.557438 -0.550894 -0.521408 -0.515980 -0.506779 -0.467295 -0.460106 -0.449874 -0.443223 -0.434920 -0.425573 -0.413924 -0.409322 -0.405096 -0.398313 -0.394190 -0.384789 -0.382237 -0.371207 -0.359117 -0.357227 -0.346840 -0.345681 -0.341566 -0.335741 -0.329845 -0.325833 -0.322629 -0.314823 -0.306316 -0.302893 -0.300930 -0.283786 -0.261092 -0.249251 -0.238880 -0.228738 -0.214165 -0.202534 -0.191528 -0.163770 -0.090080 -0.082062 -0.050135 -0.039739 -0.012317 0.016181 0.028656 0.066412 0.086472 0.097227 0.100866 0.103503 0.104312 0.106188 0.109584 0.113790 0.118188 0.126976 0.131720 0.136702 0.137358 0.142541 0.149688 0.150354 0.157390 0.162785 0.173745 0.179848 0.184518 0.189873 0.190877 0.192336 0.194641 0.206671 0.217685 0.219284 0.221049 0.224469 0.231531 0.236853 0.241898 0.250041 0.251674 0.256350 0.266536 0.271146 0.273847 0.278024 0.279102 0.288653 0.298563 0.311387 0.314254 0.322398 0.331024 0.332871 0.336191 0.342596 0.346270 0.348500 0.350737 0.354448 0.356812 0.359441 0.366148 0.367623 0.368604 0.372936 0.376347 0.385279 0.387603 0.391382 0.394400 0.404707 0.407808 0.410631 0.416667 0.422166 0.431402 0.437438 0.442926 0.449705 0.460012 0.472184 0.483527 0.491358 0.503077 0.516271 0.519112 0.542940 0.553714 0.559500 0.564491 0.583689 0.587719 0.594921 0.607812 0.616523 0.629773 0.643131 0.658903 0.661193 0.666733 0.673933 0.679344 0.699257 0.720086 0.723949 0.763734 0.772711 0.782034 0.795809 0.809309 0.834198 0.850846 0.855111 0.886870 0.890772 0.912910 0.917358 0.928335 0.931426 0.939643 0.953819 0.967565 0.971210 0.994103 1.003462 1.010520 1.016887 1.026674 1.036086 1.053398 1.058572 1.077159 1.093108 1.109279 1.119238 1.124340 1.139529 1.145515 1.160989 1.181949 1.199059 1.213837 1.227113 1.243672 1.252254 1.259601 1.302517 1.347360 1.366272 1.434350 1.458857 1.471126 1.471985 1.509615 1.753610 22.259155 22.429372 22.483630 22.497150 22.542298 22.556558 22.569815 22.573334 22.589187 22.591816 22.626456 22.641596 22.670209 22.678414 22.701512 22.733619 22.754766 22.780953 31.502740 31.514624 31.541931 41.511420 29.117245 22.046539 22.045828 22.050494 15.952347 15.954687 15.958003 15.955375 15.953381 15.953561 15.954281 15.954136 15.957911 15.954843 15.954295 15.955298 15.954587 15.955537 15.957767 15.957922 15.954134 15.953993 2.442814 1.810055 1.751821 1.885941 1.639394 1.607678 1.712781 1.656968 1.626706 1.656209 1.709702 1.417886 1.638512 1.576522 1.608463 1.616291 1.513369 1.409938 1.441555 1.468275 1.480836 1.373625 1.386014 1.295966 1.029416 1.309787 1.353844 1.316036 1.390941 1.266747 1.241700 1.201596 1.316001 1.425126 1.230926 1.472565 1.122852 1.272553 1.294429 1.347566 1.424359 1.164347 1.373488 1.449049 1.524416 1.433084 1.286804 1.082142 1.426071 1.269879 1.433007 1.994012 1.571562 1.866432 1.659100 1.674334 1.489857 1.695479 1.642237 1.434735 1.783067 1.951882 2.295660 1.672144 1.769766 1.269627 1.392261 1.409337 1.387898 1.562020 1.306873 1.417513 1.282917 1.237865 1.138372 1.220456 1.291709 1.268543 1.393589 1.301200 1.210912 1.341255 1.374802 1.148582 1.743595 1.113931 1.539421 1.497077 1.360832 1.141125 1.337041 1.239468 1.362519 1.276074 1.183877 1.220056 1.300596 1.466475 1.520888 1.346963 1.521322 1.696872 1.593123 1.297883 1.272912 1.326852 1.358646 1.443937 1.457912 1.503869 1.536073 1.937794 1.696543 1.839521 1.673630 1.869045 1.690777 1.944665 2.062190 2.159094 1.528605 1.736470 1.857607 2.221020 1.814979 1.908117 1.871718 1.687397 1.722308 1.857888 1.902373 2.274538 1.909364 2.097686 1.895051 2.099995 1.961348 1.841495 2.224861 2.071455 2.009554 1.981014 2.129735 2.349116 2.182338 2.166258 1.828397 1.863628 2.514215 2.876131 2.151507 2.712450 2.159591 2.442701 2.628118 2.134845 2.233088 2.199239 2.412629 1.933292 2.189538 2.534781 2.357860 2.166126 2.305824 2.281717 2.376104 2.244725 2.293167 2.593656 2.934389 2.794058 2.688089 2.657522 2.980220 2.711670 2.999936 2.926636 2.946649 2.851225 2.906223 2.665125 2.657101 2.934189 2.899158 2.680382 2.863145 2.876195 2.657372 2.655077 2.760425 2.936082 2.656227 2.733187 2.598998 2.626859 2.899285 2.645836 2.709817 2.640645 3.150745 2.669103 2.825259 2.905807 2.634551 2.719742 3.131664 3.214508 3.454427 3.577951 3.421880 3.445134 3.662610 5.077997 57.416129 57.406350 57.410338 57.397375 57.403338 57.394992 57.405017 57.406593 57.398820 57.400634 57.387819 57.407457 57.392509 57.397509 57.395314 57.393799 57.389168 57.382495 80.065881 80.072545 80.069316 105.844951 9.308073128956D+02 PT4528.100S Thu May 4 21:37:43 2017 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 O N 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 H -0.255577 -0.054449 0.063810 -0.021362 0.289467 -0.225880 0.320173 0.346685 -0.075938 -0.385578 -0.370572 -0.298395 -0.403564 -0.295024 -0.417990 -0.249442 -0.240428 -0.246396 -0.626104 -0.652409 -0.203401 -0.387221 0.178480 0.242128 0.225234 0.229713 0.217858 0.261739 0.245760 0.250346 0.259608 0.238006 0.236197 0.192689 0.231806 0.230906 0.225340 0.194514 0.241899 0.238762 0.248613 0.00000 -9.95294 -9.94062 -9.93919 -9.93440 -9.92931 -9.92799 -9.92463 -9.92275 -9.91832 -9.91606 -9.91344 -9.91272 -9.91264 -9.91262 -9.91215 -9.91082 -9.90928 -0.97852 -0.86849 -0.83967 -0.81861 -0.78212 -0.73904 -0.73473 -0.70158 -0.69346 -0.66949 -0.65967 -0.63833 -0.60087 -0.59723 -0.57516 -0.55744 -0.55089 -0.52141 -0.51598 -0.50678 -0.46729 -0.46011 -0.44987 -0.44322 -0.43492 -0.42557 -0.41392 -0.40932 -0.40510 -0.39831 -0.39419 -0.38479 -0.38224 -0.37121 -0.35912 -0.35723 -0.34684 -0.34568 -0.34157 -0.33574 -0.32985 -0.32583 -0.32263 -0.31482 -0.30632 -0.30289 -0.30093 -0.28379 -0.26109 -0.24925 -0.23888 -0.22874 -0.21416 -0.20253 -0.19153 -0.16377 -0.09008 -0.08206 -0.05014 -0.03974 -0.01232 0.01618 0.02866 0.06641 0.08647 0.09723 0.10087 0.10350 0.10431 0.10619 0.10958 0.11379 0.11819 0.12698 0.13172 0.13670 0.13736 0.14254 0.14969 0.15035 0.15739 0.16278 0.17374 0.17985 0.18452 0.18987 0.19088 0.19234 0.19464 0.20667 0.21768 0.21928 0.22105 0.22447 0.23153 0.23685 0.24190 0.25004 0.25167 0.25635 0.26654 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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 1.13256 0.85911 0.96178 0.94867 0.90511 1.13152 1.31161 0.19354 0.36032 0.46928 1.15939 0.83097 0.83230 0.72355 0.91123 0.94777 1.15035 0.09711 0.11238 0.32840 1.16026 0.82966 0.93054 0.83425 0.79236 1.07402 0.88372 -0.01867 0.20838 0.28811 1.15979 0.83025 0.89033 0.76242 0.94384 1.00063 0.96779 0.22058 0.04778 0.22048 1.17436 0.81378 0.75320 0.46991 0.88308 0.87829 0.83454 -0.12958 0.00000 0.08033 1.17434 0.81382 0.75878 0.49107 0.88926 0.90191 0.79064 -0.03288 0.12751 0.26203 1.17433 0.81384 0.75309 0.43409 0.86170 0.89202 0.85371 0.06531 -0.18046 0.02829 1.17437 0.81386 0.75612 0.45404 0.89457 0.88059 0.82473 -0.20332 0.02944 -0.02125 1.17442 0.81384 0.76631 0.43287 0.85185 0.86566 0.84587 0.12801 0.03718 0.10449 1.17433 0.81420 0.73268 0.62622 0.81799 0.88326 0.93195 0.03828 0.12464 0.21749 1.17440 0.81397 0.75307 0.56051 0.86605 0.89497 0.84474 0.23121 0.09869 0.14781 1.17445 0.81409 0.75345 0.59300 0.76989 0.84373 0.96118 0.05173 0.10071 0.19779 1.17440 0.81396 0.75542 0.55431 0.91760 0.86178 0.82921 0.15329 0.08968 0.21573 1.17440 0.81397 0.75398 0.55255 0.83435 0.92874 0.84405 0.15079 0.09692 0.16495 1.17439 0.81401 0.75350 0.55788 0.89784 0.87567 0.83587 0.15386 0.12781 0.22612 1.17442 0.81397 0.76073 0.53521 0.82293 0.93767 0.84012 0.16943 0.03069 0.18683 1.17441 0.81413 0.75544 0.53190 0.88857 0.89048 0.82639 0.00918 0.17477 0.17843 1.17441 0.81413 0.75458 0.53775 0.90786 0.88066 0.81816 0.12016 0.11480 0.12170 1.17431 0.81434 0.73495 0.68131 0.84593 0.89514 0.92974 0.14024 0.18641 0.20751 1.17430 0.81435 0.73399 0.68914 0.94040 0.85636 0.87761 0.21994 0.13736 0.17068 1.17438 0.81414 0.75525 0.51524 0.83838 0.92073 0.85825 0.19306 -0.04093 0.16538 1.17443 0.81416 0.77068 0.50049 0.80287 0.96053 0.81697 0.18650 0.16330 0.17454 0.50984 0.30372 0.51373 0.25835 0.51582 0.26917 0.51275 0.25859 0.51634 0.27366 0.51387 0.22938 0.51147 0.24344 0.51626 0.24191 0.51396 0.22204 0.51551 0.25217 0.51580 0.25192 0.50901 0.30266 0.51365 0.25703 0.51306 0.26407 0.51301 0.26258 0.50806 0.30426 0.51530 0.25903 0.51354 0.25536 0.51643 0.24000 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 O N 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 H -0.273486 -0.093453 0.017363 -0.043888 0.242074 -0.176490 0.304062 0.396864 -0.020507 -0.361032 -0.385416 -0.260022 -0.365375 -0.314703 -0.416956 -0.272005 -0.243694 -0.244218 -0.609866 -0.614130 -0.193891 -0.364490 0.186442 0.227921 0.215006 0.228663 0.210004 0.256754 0.245095 0.241830 0.264000 0.232330 0.232279 0.188326 0.229325 0.222867 0.224413 0.187673 0.225671 0.231099 0.243562 0.00000 -6.00815544e-01 -4.95139425e-01 7.51068374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5271 -1.2585 1.9090 2.7496 -108.2018 -126.7336 -127.2026 -8.6265 -8.3236 -0.5764 12.5109 -6.0210 -6.4899 -8.6265 -8.3236 -0.5764 17.0662 -19.7581 -7.6071 3.2135 -46.9930 -20.3138 22.4208 7.5241 37.6614 -3.8078 -7346.3664 -3176.7848 -665.2203 -257.1214 -68.6134 -354.1403 45.8305 22.5103 -11.4391 -1830.7272 -1473.5596 -643.8673 -57.1529 31.9258 -84.5427 0 -935.4586161 6.987E-9 2.493E-5 9.3015331,-4.4764336,-4.8250995,-6.4135566,-6.1883648,-0.4285234 C01 [X(C18H19N3O1)] -0.6008155 -0.4951394 0.7510684 @ -0.000097017 0.000099757 0.000013371 0.000014571 0.000021097 0.000017114 0.000133818 -0.000050415 -0.000014321 0.000018485 0.000002804 0.000013587 0.000057659 -0.000011863 -0.000008282 -0.000050648 -0.000051245 0.000003063 0.000011767 0.000062261 -0.000011180 -0.000025851 -0.000002664 0.000018791 -0.000027649 -0.000009245 0.000001697 -0.000022518 -0.000050181 -0.000009320 0.000009016 0.000010991 -0.000017783 -0.000023910 -0.000035771 0.000005402 -0.000048515 0.000028338 -0.000004409 0.000014528 -0.000005109 0.000020115 -0.000003888 0.000016430 -0.000012684 0.000004027 -0.000041830 -0.000027235 0.000015774 -0.000017962 -0.000004880 -0.000003012 -0.000008290 0.000012083 0.000017326 -0.000014907 0.000025545 0.000012394 0.000046866 -0.000008204 -0.000001923 0.000018413 -0.000000077 -0.000002079 -0.000007087 0.000014837 -0.000001460 0.000015755 -0.000004383 0.000000297 0.000008557 0.000002877 -0.000005489 -0.000002799 0.000000609 0.000001851 0.000009381 -0.000002972 0.000000032 0.000008621 -0.000008638 0.000012736 -0.000011331 0.000004801 -0.000002486 -0.000003081 -0.000002689 0.000003679 -0.000010253 0.000005138 0.000003733 0.000011043 0.000018801 0.000003058 0.000000580 0.000001064 -0.000003259 -0.000005184 -0.000007201 0.000003937 -0.000000160 -0.000005603 -0.000007482 0.000003806 -0.000005842 -0.000000777 0.000008560 -0.000005895 0.000000479 -0.000014636 0.000001324 -0.000002667 0.000000140 -0.000009697 -0.000011834 -0.000013457 -0.000004932 0.000004017 -0.000004867 0.000002569 -0.000000723 -0.000001063 -0.000006561 274.21209999999985 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036726 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18433.inp" -scrdir="/scratch/" chk=000036726-Freq.chk nprocshared=8 mem=31GB #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 000036726 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 16 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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| 0.000197 0.000052 0.087579 0.026985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.9833209082 258 604 258 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 41 41 41 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 0 274.21209999999985 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739611 0.000000 1.458907 4.861216 0.000000 4.848903 8.078112 4.857932 0.000000 3.681071 7.209317 2.352415 4.588295 0.000000 2.330859 6.013784 1.329561 3.833462 1.494256 0.000000 2.779328 6.428169 2.510002 2.462002 2.604571 1.490612 0.000000 4.817092 8.328603 3.567930 4.524175 1.434076 2.572690 3.233548 0.000000 3.982318 7.471862 3.687399 1.383729 3.239366 2.566381 1.434531 3.232014 0.000000 2.403190 1.480821 3.698815 6.671479 6.032103 4.730586 5.009072 7.160164 6.084689 0.000000 5.156448 8.632361 4.184478 3.672946 2.572026 3.088205 3.189091 1.465924 2.560967 7.423066 0.000000 1.483137 2.492590 2.373713 6.242857 4.718895 3.579635 4.240372 5.870844 5.380124 1.535841 6.297032 0.000000 4.207619 7.433099 2.819682 5.886388 1.420803 2.495289 3.740720 2.462841 4.579298 6.380734 3.843054 4.987632 0.000000 4.842150 8.286996 4.226749 2.375881 3.197090 3.087669 2.574681 2.570406 1.464830 6.999334 1.372421 6.103625 4.597068 0.000000 6.048603 9.441883 4.689150 5.810191 2.455884 3.851119 4.615353 1.427747 4.586856 8.353462 2.464666 6.975096 2.803372 3.764991 0.000000 2.803665 6.121660 3.105239 2.825375 3.743872 2.517451 1.421445 4.561307 2.443962 4.642512 4.574212 4.241851 4.602403 3.829425 5.886340 0.000000 5.583102 8.673845 4.163832 6.906259 2.468737 3.807121 4.977750 2.857755 5.605916 7.703977 4.320385 6.263725 1.408671 5.346756 2.436969 5.909914 0.000000 6.379378 9.608308 4.941537 6.874719 2.850434 4.340591 5.336423 2.477344 5.609895 8.602748 3.778592 7.156781 2.441012 5.007893 1.405608 6.460836 1.415673 0.000000 4.822766 1.477648 6.087697 8.644044 8.422964 7.128619 7.314292 9.482188 8.239854 2.455303 9.629744 3.787929 8.764767 9.125253 10.669156 6.867304 10.044316 10.933416 0.000000 4.420343 1.477946 5.346042 9.062851 7.638355 6.586522 7.173097 8.875899 8.362589 2.471677 9.390829 3.100634 7.589366 9.183952 9.869809 6.820442 8.747507 9.828115 2.446652 0.000000 3.974456 6.898740 4.456013 2.437207 4.956621 3.810160 2.452061 5.546262 2.796496 5.436411 5.271288 5.335900 5.903307 4.253952 6.873329 1.406903 7.150063 7.576482 7.399947 7.708942 0.000000 4.824101 7.812512 5.139096 1.356168 5.258712 4.281908 2.793657 5.487747 2.358742 6.377607 4.859916 6.206100 6.412415 3.638643 6.800123 2.423227 7.547773 7.718593 8.255017 8.762244 1.415719 0.000000 2.636193 2.171568 3.966293 6.684094 6.211733 4.884724 5.018002 7.425342 6.191974 1.120180 7.745676 2.181074 6.484653 7.268290 8.627799 4.366192 7.839052 8.820063 2.895608 2.712646 5.082396 6.196145 0.000000 2.577481 2.108191 3.952036 6.122421 6.176396 4.784131 4.810754 7.157445 5.688970 1.105324 7.198813 2.149875 6.752914 6.613759 8.436990 4.457055 8.100038 8.860333 2.552209 3.400598 5.049546 5.828415 1.790558 0.000000 6.155025 9.513162 5.158840 4.426009 3.483945 4.141424 4.267539 2.162820 3.492787 8.362644 1.098957 7.215367 4.614666 2.098938 2.593031 5.644160 4.827873 3.993760 10.498603 10.296393 6.258040 5.701614 8.751866 8.104535 0.000000 2.128397 2.732661 2.653663 6.480080 4.835103 3.832783 4.603079 5.817810 5.555488 2.183230 6.162660 1.104384 5.183715 6.052403 6.870663 4.877018 6.358384 7.118137 3.976932 3.490164 5.953617 6.632618 3.104469 2.505518 6.970817 0.000000 2.113693 2.846654 2.558781 6.943930 4.768829 3.851560 4.730942 6.040280 5.988536 2.215816 6.699946 1.105365 4.713239 6.676962 6.998480 4.719216 5.911660 6.960176 4.276187 2.895017 5.921666 6.897493 2.552416 3.098106 7.623286 1.802085 0.000000 3.803353 6.784785 2.575839 6.259648 2.164116 2.657569 3.916490 3.444922 5.013092 5.781772 4.728675 4.436931 1.094007 5.294156 3.897201 4.487327 2.176483 3.436255 8.145250 6.789651 5.849964 6.581523 5.788521 6.297120 5.583294 4.794510 3.985777 0.000000 5.692528 8.965679 5.212457 2.460452 4.277699 4.133976 3.470911 3.515097 2.140460 7.703138 2.121046 6.919341 5.671264 1.096215 4.547681 4.577652 6.349053 5.875065 9.689246 9.964559 4.726991 3.815136 8.007649 7.192349 2.366405 6.802699 7.582596 6.387848 0.000000 6.942972 10.325168 5.632391 6.136250 3.444718 4.738105 5.330216 2.174508 5.031260 9.239186 2.632122 7.885125 3.899915 3.962335 1.096558 6.645968 3.431213 2.169199 11.510579 10.825737 7.506001 7.245032 9.556664 9.240864 2.297267 7.705483 7.979996 4.993697 4.519986 0.000000 2.446562 5.544828 2.910099 3.917434 3.951643 2.715731 2.175914 5.026791 3.437971 4.093018 5.301032 3.741752 4.508434 4.736181 6.274522 1.092311 5.863852 6.634436 6.360773 6.064716 2.174927 3.422113 3.643367 4.136129 6.395721 4.563849 4.047890 4.136606 5.566097 7.146592 0.000000 6.203291 9.039360 4.835553 7.899624 3.456956 4.668884 5.877031 3.953026 6.614570 8.165664 5.415506 6.731659 2.174588 6.428464 3.432869 6.677179 1.095301 2.184293 10.454738 8.936974 7.947308 8.456191 8.251283 8.680588 5.899148 6.871809 6.213868 2.509278 7.439283 4.340581 6.489503 0.000000 7.447116 10.590882 6.000454 7.849946 3.945702 5.435485 6.413184 3.465300 6.620201 9.633481 4.637386 8.165882 3.436887 5.921825 2.172766 7.531638 2.184569 1.095289 11.939502 10.754265 8.622241 8.726136 9.859683 9.916602 4.656651 8.091847 7.916575 4.347309 6.709110 2.498655 7.698933 2.523229 0.000000 5.148281 2.181405 6.497819 8.781533 8.816658 7.469270 7.519108 9.932611 8.487449 2.808383 10.089624 4.290357 9.138178 9.508102 11.153807 6.867530 10.457775 11.401272 1.120041 2.796212 7.277391 8.225644 2.809730 2.928114 11.014422 4.711910 4.707429 8.457787 10.079447 12.024842 6.289463 10.846929 12.426565 0.000000 4.816469 2.122590 6.108070 8.160049 8.372257 7.033499 7.085714 9.310831 7.850278 2.683601 9.293820 3.967232 8.883755 8.695380 10.550899 6.702305 10.180330 10.952672 1.104185 3.399742 7.116942 7.815815 3.272874 2.308526 10.116911 4.003392 4.688192 8.379803 9.154791 11.321380 6.362460 10.693343 11.976885 1.800687 0.000000 5.751457 2.119888 6.926392 9.680497 9.263691 8.033550 8.316735 10.315837 9.236984 3.405364 10.495167 4.574527 9.536885 10.052496 11.449798 7.930357 10.762920 11.664732 1.104787 2.668724 8.496355 9.334291 3.886036 3.577659 11.326068 4.618514 4.940973 8.900318 10.610764 12.287298 7.408139 11.120145 12.637889 1.798335 1.786473 0.000000 5.431920 2.118101 6.309002 10.054458 8.584036 7.576700 8.202065 9.787627 9.352708 3.416359 10.295491 4.044416 8.504597 10.116876 10.740563 7.891973 9.603865 10.673439 2.651073 1.104295 8.760264 9.778318 3.745983 4.213526 11.159088 4.230687 3.843333 7.715951 10.870064 11.678683 7.159718 9.751123 11.565051 3.088755 3.645695 2.393320 0.000000 4.706007 2.175980 5.707394 9.204500 7.963168 6.870623 7.337424 9.267256 8.588440 2.802856 9.810015 3.609225 7.869450 9.540837 10.284708 6.785070 9.059960 10.207859 2.803694 1.120643 7.592045 8.754181 2.575745 3.739423 10.774298 4.247390 3.333111 6.991858 10.341777 11.275784 5.928071 9.210118 11.146869 2.691467 3.821523 3.133083 1.800605 0.000000 4.128356 2.132640 4.789716 8.943582 6.979499 6.082886 6.865606 8.239590 8.103315 2.737346 8.887576 2.778158 6.787391 8.829929 9.131654 6.656238 7.867567 8.984026 3.404023 1.103275 7.699795 8.752969 3.024222 3.772950 9.775284 3.139150 2.237300 5.964205 9.679410 10.109586 5.880417 7.989677 9.867946 3.828299 4.232328 3.650840 1.781252 1.800000 0.000000 4.509738 7.011184 5.183551 3.416586 5.876807 4.699104 3.451793 6.564540 3.890059 5.595737 6.354687 5.741658 6.695406 5.345235 7.867239 2.184392 7.961839 8.487299 7.375186 7.759067 1.094155 2.184695 5.059595 5.236392 7.346291 6.475533 6.284829 6.510558 5.783997 8.533408 2.527460 8.682261 9.527652 7.088850 7.145657 8.479507 8.803748 7.497140 7.854423 0.000000 5.802952 8.549728 6.210656 2.083298 6.330304 5.376683 3.889243 6.476933 3.330910 7.150317 5.737718 7.132339 7.488535 4.457907 7.754338 3.428328 8.596266 8.715917 8.843686 9.547152 2.192265 1.096444 6.929676 6.518200 6.484680 7.558528 7.863120 7.661026 4.415716 8.121385 4.347299 9.506629 9.698256 8.742953 8.341889 9.923572 10.542935 9.493240 9.623504 2.535696 0.000000 C18H19N3O 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 0 274.21209999999985 AuxInfo=1/0/N:19,20,18,17,21,15,13,16,11,14,22,10,12,8,5,7,9,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:41ONN2N2C3C3C3C3C3CC3CC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;;s3s5;s6;s5;s4s7;s2;s8;s1s10;s5;s9s11;s8;s7;s13;s15s17;s2;s2;s16;s4s21;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3729924 0.1600640 0.1220170 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= 14535 NPrTT= 74439 LenC2= 12293 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.200102946876 -935.271901632433 -0.071798685557 -935.390086998728 -0.118185366295 -934.955626291090 0.434460707638 -935.410821646245 -0.455195355155 -935.456221452779 -0.045399806534 -935.458125020017 -0.001903567239 -935.458607280985 -0.000482260968 -935.458630508971 -0.000023227986 -935.458641669326 -0.000011160355 -935.458609751156 0.000031918170 -935.458609488153 0.000000263003 -935.458610149269 -0.000000661115 -935.458610308095 -0.000000158826 -935.458610360605 -0.000000052510 -935.458610362025 -0.000000001421 -935.458610362277 -0.000000000252 -935.458610362304 -0.000000000027 -935.458610362 18 9.308071911747e+02 -5.480478712287e+03 1.962229589842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073390. IVT= 222364 IEndB= 222364 NGot= 4160749568 MDV= 3602363039 LenX= 3602363039 LenY= 3602296034 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.64D+02 1.40D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.52D+02 3.18D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+00 9.46D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.17D-04 1.58D-03. 82 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.36D-07 2.17D-05. 12 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.55D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.67D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.531 -37.191 284.167 -32.657 -9.645 153.460 493.193 -74.164 583.363 -101.262 -34.492 299.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.700S Thu May 4 21:43:52 2017 -18.80085 -14.04652 -13.99958 -13.99395 -9.95306 -9.95294 -9.94063 -9.93920 -9.93440 -9.92931 -9.92800 -9.92464 -9.92275 -9.91833 -9.91607 -9.91344 -9.91272 -9.91265 -9.91262 -9.91214 -9.91083 -9.90929 -0.97852 -0.86850 -0.83966 -0.81861 -0.78212 -0.73904 -0.73473 -0.70158 -0.69346 -0.66950 -0.65967 -0.63833 -0.60087 -0.59723 -0.57516 -0.55744 -0.55090 -0.52141 -0.51598 -0.50678 -0.46730 -0.46011 -0.44988 -0.44323 -0.43492 -0.42557 -0.41392 -0.40932 -0.40510 -0.39832 -0.39419 -0.38479 -0.38224 -0.37121 -0.35912 -0.35723 -0.34684 -0.34568 -0.34157 -0.33575 -0.32985 -0.32583 -0.32263 -0.31483 -0.30632 -0.30290 -0.30093 -0.28379 -0.26110 -0.24925 -0.23888 -0.22874 -0.21417 -0.20254 -0.19153 -0.16377 -0.09008 -0.08207 -0.05014 -0.03974 -0.01232 0.01617 0.02865 0.06641 0.08647 0.09722 0.10086 0.10350 0.10430 0.10618 0.10958 0.11378 0.11819 0.12697 0.13172 0.13670 0.13735 0.14253 0.14969 0.15035 0.15740 0.16278 0.17374 0.17985 0.18451 0.18987 0.19087 0.19232 0.19463 0.20666 0.21768 0.21926 0.22104 0.22446 0.23147 0.23685 0.24187 0.25003 0.25167 0.25634 0.26653 0.27113 0.27382 0.27798 0.27906 0.28864 0.29852 0.31138 0.31425 0.32239 0.33100 0.33286 0.33616 0.34258 0.34626 0.34848 0.35072 0.35445 0.35681 0.35945 0.36614 0.36761 0.36859 0.37294 0.37632 0.38525 0.38758 0.39138 0.39439 0.40471 0.40778 0.41062 0.41666 0.42216 0.43141 0.43742 0.44289 0.44971 0.46001 0.47217 0.48352 0.49135 0.50307 0.51627 0.51906 0.54293 0.55372 0.55949 0.56448 0.58369 0.58769 0.59491 0.60779 0.61653 0.62977 0.64314 0.65890 0.66118 0.66673 0.67391 0.67934 0.69926 0.72009 0.72396 0.76375 0.77270 0.78203 0.79582 0.80934 0.83422 0.85085 0.85512 0.88687 0.89078 0.91291 0.91735 0.92834 0.93142 0.93964 0.95383 0.96754 0.97118 0.99411 1.00346 1.01049 1.01689 1.02667 1.03607 1.05340 1.05856 1.07714 1.09309 1.10926 1.11921 1.12434 1.13953 1.14548 1.16098 1.18192 1.19906 1.21380 1.22711 1.24365 1.25225 1.25960 1.30250 1.34736 1.36626 1.43434 1.45885 1.47111 1.47199 1.50962 1.75361 22.25915 22.42937 22.48362 22.49715 22.54229 22.55656 22.56981 22.57333 22.58919 22.59181 22.62646 22.64160 22.67020 22.67841 22.70151 22.73361 22.75476 22.78095 31.50273 31.51463 31.54192 41.51141 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 O N 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 H -0.273471 -0.093430 0.017313 -0.043850 0.242066 -0.176515 0.304026 0.397087 -0.020419 -0.361126 -0.385439 -0.260021 -0.365576 -0.314850 -0.416910 -0.271855 -0.243655 -0.244233 -0.609740 -0.614124 -0.193938 -0.364520 0.186457 0.227948 0.214988 0.228672 0.209992 0.256793 0.245119 0.241812 0.263931 0.232305 0.232290 0.188293 0.229299 0.222831 0.224411 0.187666 0.225676 0.231138 0.243562 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 N N N C C C C C C C C C C C C C C C C C C -0.273471 -0.093430 0.017313 -0.043850 0.242066 -0.176515 0.304026 0.397087 -0.020419 0.053278 -0.170451 0.178642 -0.108783 -0.069730 -0.175099 -0.007925 -0.011350 -0.011943 0.030682 0.023630 0.037200 -0.120958 0.00000 -6.53179898e-01 -4.37020896e-01 7.43371366e-01 2.77530577e+02 -3.71914022e+01 2.84166937e+02 -3.26572820e+01 -9.64461085e+00 1.53460351e+02 -8.5327 -0.0004 -0.0002 0.0005 3.6125 6.1461 9.8833 26.5463 39.5248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2955 26.3725 39.5149 51.7776 72.0963 79.7108 91.3903 129.3368 142.9728 169.0149 178.9707 206.9595 224.5202 233.3568 262.1127 268.1105 305.2707 328.2262 340.1443 355.7126 385.9086 397.6901 425.0007 448.3068 470.4518 481.3047 492.3711 526.7275 553.1364 587.9640 606.7437 645.6078 671.9015 676.7680 720.9817 732.4646 763.0061 780.5856 803.3611 808.0480 811.2731 823.4068 826.9927 864.2733 881.0757 898.4750 931.8824 947.3224 958.0737 978.3334 988.7565 994.3024 1000.2161 1033.5394 1034.1023 1038.6504 1054.6518 1069.2603 1080.7483 1088.0562 1095.0779 1113.5519 1139.0193 1162.1028 1167.9605 1175.2770 1180.8112 1221.2685 1230.4305 1233.6583 1244.8185 1264.5520 1282.9716 1284.3145 1322.6378 1326.6784 1332.1922 1381.6321 1383.9514 1396.0152 1414.3977 1420.4299 1428.3297 1444.3871 1456.6737 1462.3880 1465.8213 1476.5849 1476.8405 1484.1272 1485.2678 1490.2187 1507.0587 1538.9133 1568.2309 1571.2280 1603.7677 1639.6850 2847.5245 2851.1216 2868.6799 3003.4026 3022.5259 3031.2344 3037.9308 3077.1092 3082.1023 3088.6945 3100.0036 3123.7922 3126.1966 3138.0022 3144.1240 3155.1027 3157.3366 3169.8761 3182.7151 2.6486 3.9992 4.8790 4.7939 2.6127 2.5106 4.1635 4.9249 3.7822 4.1057 5.1431 3.8372 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