Gaussian 09 GINC-KIMIK2030 CBGUSER 000033182 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.23409999999984 0 1 AuxInfo=1/0/N:16,17,14,15,12,20,21,18,19,13,7,6,8,11,10,5,4,23,22,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s6;s7;s5;s9s12;s10;s10;s11;s11;s14;s15;s16;s17;s2s18s19;s3s20s21;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s1;s1;s18;s19;s20;s21;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7532.inp" -scrdir="/scratch/" chk=000033182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033182 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 9 35 36 22 41 42 23 43 44 6 8 9 7 8 12 10 24 25 11 26 27 28 13 14 15 16 17 13 29 30 18 31 19 32 20 33 21 34 22 37 22 38 23 39 23 40 1.4124 1.0081 1.0122 1.4103 1.0114 1.0113 1.4103 1.0114 1.0114 1.4943 1.3948 1.395 1.5155 1.383 1.3829 1.5144 1.0967 1.1005 1.4913 1.0991 1.0992 1.0866 1.3949 1.3835 1.3835 1.3947 1.3949 1.3949 1.086 1.0871 1.3948 1.086 1.3949 1.0836 1.3949 1.0868 1.3949 1.0868 1.395 1.0871 1.3949 1.0871 1.3949 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 35 22 22 41 23 23 43 6 6 8 7 7 8 4 4 4 10 10 24 5 5 5 11 11 26 4 4 5 1 1 4 6 6 14 7 7 16 5 5 13 9 9 12 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 2 2 18 3 3 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 36 36 41 42 42 43 44 44 8 9 9 8 12 12 10 24 25 24 25 25 11 26 27 26 27 27 5 28 28 4 13 13 14 15 15 16 17 17 13 29 29 12 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 37 37 22 38 38 23 39 39 23 40 40 18 19 19 20 21 21 121.9144 118.8477 118.3344 120.0387 120.039 119.9223 120.0343 120.0431 119.9226 118.883 121.1185 119.9985 119.15 119.1182 121.7318 113.8323 112.2264 108.995 110.3235 108.5 102.2594 113.9357 109.4051 109.3887 109.9303 109.917 103.7737 119.137 120.3764 120.4866 120.7791 119.2269 119.994 119.1712 119.1719 121.6568 120.0011 119.9984 120.0005 119.1341 121.4147 119.4511 120.0046 120.7661 119.2293 119.1675 121.4304 119.4021 119.1761 122.1957 118.6156 120.0004 120.7858 119.2138 120.0071 120.7804 119.2125 120.0102 119.2989 120.6909 119.9973 119.315 120.6871 120.0058 119.3032 120.691 119.9929 119.3075 120.6996 120.0033 120.0046 119.9921 120.0037 120.003 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 41 41 42 42 43 43 44 44 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 12 12 12 7 7 12 12 7 7 8 8 4 4 24 24 25 25 5 5 26 26 27 27 1 1 4 4 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 5 5 29 29 10 10 31 31 10 10 32 32 11 11 33 33 11 11 34 34 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 22 22 22 22 23 23 23 23 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 13 4 13 18 19 18 19 20 21 20 21 10 24 25 10 24 25 5 28 5 28 1 13 1 13 11 26 27 11 26 27 4 28 4 28 13 29 13 29 14 15 14 15 14 15 16 17 16 17 16 17 12 30 12 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 9 30 9 30 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 2 19 2 19 2 18 2 18 3 21 3 21 3 20 3 20 10.9673 -169.0022 179.9029 -0.0665 179.9582 -0.0585 0.0539 -179.9629 179.9636 -0.0512 0.0613 -179.9534 -89.9946 143.8003 31.2649 90.0469 -36.1582 -148.6936 -179.9511 -0.0411 0.0079 179.9179 -0.0191 179.9501 -179.9772 -0.0079 89.9905 -33.4982 -146.5507 -90.0048 146.5065 33.454 179.9995 0.0896 -0.0053 -179.9152 179.9978 -0.0421 0.0027 179.9627 89.9996 -90.0526 -142.8013 37.1465 -31.5352 148.4126 90.0003 -90.048 -146.7962 33.1555 -33.1714 146.7803 179.9749 -0.0231 0.0052 -179.9929 179.954 -0.0341 0.0075 -179.9806 -179.9504 -1.2602 -0.0039 178.6863 179.9536 0.0098 0.0019 -179.9419 -179.9485 0.0296 0.0032 179.9813 -0.0025 179.9956 -179.9634 0.0347 -0.0105 179.9865 179.9778 -0.0252 0.0034 179.7219 -178.7341 0.9845 -0.0089 -179.9934 179.9358 -0.0487 -0.0014 -179.99 -179.9798 0.0315 179.9933 0.0101 -0.0036 -179.9868 -179.9897 -0.0065 0.2956 -179.7211 179.9959 0.0107 -0.0198 179.995 -179.9908 -0.0056 -0.0024 179.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13973 LenP2D= 43587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.09D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00186 0.00529 0.00784 0.00987 0.01352 0.01548 0.01554 0.01557 0.01574 0.01626 0.01654 0.01698 0.01933 0.01998 0.02019 0.02103 0.02115 0.02141 0.02148 0.02156 0.02157 0.02158 0.02161 0.02164 0.02171 0.02184 0.02189 0.02204 0.02221 0.02227 0.02262 0.02302 0.02366 0.02531 0.02733 0.03190 0.04689 0.05885 0.06464 0.07297 0.10366 0.10564 0.13735 0.14103 0.15232 0.15543 0.15897 0.15957 0.15983 0.15996 0.15999 0.16000 0.16001 0.16001 0.16008 0.16009 0.16016 0.16026 0.16060 0.16093 0.16317 0.21568 0.21972 0.22236 0.22593 0.22700 0.22952 0.23174 0.23419 0.23889 0.23925 0.24345 0.24439 0.24836 0.25001 0.25168 0.26488 0.26689 0.30734 0.31474 0.32236 0.33688 0.33807 0.33966 0.34129 0.34573 0.35107 0.35147 0.35155 0.35158 0.35164 0.35182 0.35264 0.35286 0.35382 0.35580 0.36788 0.37413 0.42186 0.42324 0.42587 0.42836 0.43235 0.43602 0.44064 0.44262 0.44704 0.45591 0.45732 0.45737 0.45746 0.45776 0.45805 0.46094 0.46338 0.46516 0.46542 0.46606 0.46761 0.47188 0.47697 0.48291 0.50244 0.51937 0.73603 RFO step: Lambda=-1.63398850D-08. 1 2 3 0.00130504 0.00000105 0.00000000 0.00000032 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.64991 1.92665 1.92254 2.64217 1.91870 1.91875 2.64507 1.91840 1.91842 2.88161 2.66619 2.71123 2.88734 2.68074 2.67455 2.89787 2.09792 2.09371 2.88936 2.09669 2.09678 2.07569 2.68579 2.68272 2.68009 2.68238 2.67727 2.66529 2.07446 2.07463 2.65933 2.07252 2.66629 2.07556 2.66030 2.07305 2.66606 2.07479 2.69524 2.07415 2.69053 2.07374 2.69432 2.07448 2.68962 2.07403 2.07954 2.07558 2.04567 2.10991 2.10838 2.06470 2.10876 2.10829 2.06610 2.10691 2.10241 2.07346 2.11660 2.11614 2.05007 2.01419 1.91172 1.88656 1.88878 1.90293 1.85311 2.01329 1.91362 1.88637 1.88710 1.91100 1.84525 2.14389 2.06710 2.07219 2.10256 2.10579 2.07450 2.11575 2.11628 2.05074 2.11803 2.11555 2.04923 2.11528 2.08655 2.08133 2.10903 2.08263 2.09152 2.12153 2.07624 2.08539 2.12500 2.08214 2.07600 2.12320 2.07635 2.08360 2.12596 2.08132 2.07591 2.10514 2.09247 2.08558 2.10032 2.09379 2.08907 2.10375 2.09379 2.08564 2.10072 2.09404 2.08843 2.10805 2.11150 2.06363 2.10822 2.11149 2.06348 -0.37880 2.79047 -3.08401 0.08527 3.12963 -0.01466 0.00960 -3.13468 -3.13640 0.00251 -0.00319 3.13572 -2.08127 2.06573 0.05391 1.09120 -1.04499 -3.05680 -3.09656 0.04668 0.01465 -3.12529 -0.02027 3.09413 -3.13156 -0.01717 0.89627 -1.23856 3.04122 -2.27540 1.87296 -0.13045 3.11069 -0.03256 -0.00192 3.13801 -3.12085 0.02816 -0.00822 3.14078 0.77311 -2.40003 2.92150 -0.25164 -1.35330 1.75675 0.84341 -2.32834 2.99235 -0.17940 -1.28840 1.82304 3.12195 -0.02470 0.00760 -3.13905 3.10632 -0.04275 -0.00487 3.12925 -3.10721 0.02383 0.00397 3.13501 3.10493 -0.04589 -0.00761 3.12475 -3.10655 0.03501 0.00603 -3.13559 0.00535 -3.13116 3.13955 0.00304 0.00235 -3.14087 -3.13172 0.00824 -0.00055 3.13998 -3.13162 0.00891 0.00350 -3.13969 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0.00000 0.00004 -0.00004 -0.00003 -0.00007 0.00006 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00008 0.00006 0.00010 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00002 -0.00008 0.00004 -0.00003 0.00001 0.00005 0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00040 0.00027 -0.00022 -0.00035 -0.00101 -0.00122 0.00092 0.00071 -0.00063 -0.00061 0.00039 0.00041 -0.00031 -0.00023 -0.00020 -0.00034 -0.00027 -0.00024 0.00003 0.00003 0.00006 0.00007 -0.00016 -0.00003 -0.00019 -0.00007 0.00143 0.00142 0.00143 0.00153 0.00152 0.00153 0.00011 0.00011 0.00001 0.00001 -0.00019 -0.00005 -0.00009 0.00005 0.00003 0.00004 -0.00001 0.00001 -0.00007 -0.00005 -0.00103 -0.00118 -0.00098 -0.00113 -0.00105 -0.00120 0.00012 0.00011 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00007 -0.00018 0.00008 -0.00003 0.00009 0.00021 -0.00005 0.00007 0.00009 0.00010 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00008 -0.00003 0.00005 -0.00007 -0.00007 0.00004 0.00004 0.00002 0.00008 -0.00011 -0.00004 -0.00016 0.00005 -0.00017 0.00004 0.00018 -0.00003 0.00010 -0.00011 0.00005 0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00008 -0.00006 2.64985 1.92663 1.92252 2.64218 1.91870 1.91875 2.64508 1.91840 1.91841 2.88161 2.66624 2.71118 2.88732 2.68067 2.67461 2.89789 2.09793 2.09372 2.88939 2.09671 2.09678 2.07570 2.68582 2.68271 2.68009 2.68237 2.67730 2.66529 2.07446 2.07464 2.65935 2.07252 2.66631 2.07556 2.66032 2.07304 2.66607 2.07479 2.69524 2.07415 2.69052 2.07374 2.69430 2.07449 2.68963 2.07404 2.07962 2.07564 2.04577 2.10989 2.10836 2.06470 2.10874 2.10829 2.06613 2.10685 2.10246 2.07347 2.11658 2.11618 2.05006 2.01425 1.91171 1.88658 1.88869 1.90297 1.85308 2.01330 1.91366 1.88638 1.88708 1.91099 1.84522 2.14390 2.06707 2.07221 2.10258 2.10578 2.07450 2.11579 2.11622 2.05077 2.11803 2.11555 2.04923 2.11528 2.08655 2.08133 2.10902 2.08263 2.09153 2.12151 2.07625 2.08541 2.12499 2.08212 2.07602 2.12321 2.07637 2.08357 2.12595 2.08131 2.07592 2.10514 2.09247 2.08558 2.10031 2.09379 2.08909 2.10375 2.09378 2.08565 2.10072 2.09404 2.08843 2.10803 2.11150 2.06365 2.10823 2.11147 2.06348 -0.37840 2.79075 -3.08423 0.08492 3.12862 -0.01588 0.01052 -3.13398 -3.13703 0.00190 -0.00280 3.13612 -2.08158 2.06549 0.05371 1.09086 -1.04526 -3.05704 -3.09654 0.04671 0.01472 -3.12522 -0.02043 3.09410 -3.13176 -0.01723 0.89770 -1.23714 3.04265 -2.27387 1.87448 -0.12892 3.11081 -0.03245 -0.00191 3.13802 -3.12103 0.02811 -0.00831 3.14083 0.77314 -2.39998 2.92149 -0.25163 -1.35337 1.75669 0.84237 -2.32953 2.99137 -0.18054 -1.28944 1.82184 3.12207 -0.02459 0.00760 -3.13907 3.10635 -0.04274 -0.00486 3.12924 -3.10721 0.02386 0.00398 3.13505 3.10486 -0.04607 -0.00753 3.12472 -3.10646 0.03523 0.00598 -3.13552 0.00544 -3.13106 3.13950 0.00301 0.00231 -3.14090 -3.13175 0.00822 -0.00055 3.14006 -3.13165 0.00895 0.00344 -3.13976 -3.12878 0.01121 -0.00032 -3.13941 3.14117 0.00209 3.14002 0.00125 0.00004 -3.13873 -3.14087 -0.00211 0.00170 3.14046 3.14141 0.00241 0.00141 -3.13758 3.14026 -0.00393 -0.00383 3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.005335 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.923846e-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 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 9 35 36 22 41 42 23 43 44 6 8 9 7 8 12 10 24 25 11 26 27 28 13 14 15 16 17 13 29 30 18 31 19 32 20 33 21 34 22 37 22 38 23 39 23 40 1.4023 1.0195 1.0174 1.3982 1.0153 1.0154 1.3997 1.0152 1.0152 1.5249 1.4109 1.4347 1.5279 1.4186 1.4153 1.5335 1.1102 1.1079 1.529 1.1095 1.1096 1.0984 1.4213 1.4196 1.4182 1.4195 1.4168 1.4104 1.0978 1.0978 1.4073 1.0967 1.4109 1.0983 1.4078 1.097 1.4108 1.0979 1.4263 1.0976 1.4238 1.0974 1.4258 1.0978 1.4233 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 9 35 22 22 41 23 23 43 6 6 8 7 7 8 4 4 4 10 10 24 5 5 5 11 11 26 4 4 5 1 1 4 6 6 14 7 7 16 5 5 13 9 9 12 10 10 18 10 10 19 11 11 20 11 11 21 14 14 22 15 15 22 16 16 23 17 17 23 2 2 18 3 3 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 36 36 41 42 42 43 44 44 8 9 9 8 12 12 10 24 25 24 25 25 11 26 27 26 27 27 5 28 28 4 13 13 14 15 15 16 17 17 13 29 29 12 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 37 37 22 38 38 23 39 39 23 40 40 18 19 19 20 21 21 119.1488 118.9221 117.2085 120.8891 120.8011 118.2986 120.823 120.7964 118.3789 120.7172 120.459 118.8007 121.272 121.2461 117.4605 115.4047 109.5333 108.0919 108.2189 109.0296 106.1752 115.3532 109.6421 108.0809 108.1231 109.4924 105.7253 122.8359 118.4364 118.7277 120.468 120.6531 118.8604 121.2238 121.2542 117.4985 121.3542 121.2121 117.4122 121.1965 119.5507 119.2514 120.8383 119.3256 119.8354 121.5548 118.9596 119.4842 121.7537 119.2977 118.9459 121.6505 118.9661 119.3813 121.8085 119.2508 118.9406 120.6154 119.8896 119.4949 120.3395 119.9653 119.6951 120.5361 119.9654 119.4984 120.3623 119.9794 119.6581 120.7822 120.9803 118.2374 120.7919 120.9792 118.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 41 41 42 42 43 43 44 44 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 12 12 12 7 7 12 12 7 7 8 8 4 4 24 24 25 25 5 5 26 26 27 27 1 1 4 4 6 6 15 15 6 6 14 14 7 7 17 17 7 7 16 16 5 5 29 29 10 10 31 31 10 10 32 32 11 11 33 33 11 11 34 34 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 22 22 22 22 23 23 23 23 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 13 4 13 18 19 18 19 20 21 20 21 10 24 25 10 24 25 5 28 5 28 1 13 1 13 11 26 27 11 26 27 4 28 4 28 13 29 13 29 14 15 14 15 14 15 16 17 16 17 16 17 12 30 12 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 9 30 9 30 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 2 19 2 19 2 18 2 18 3 21 3 21 3 20 3 -21.7038 159.8824 -176.7006 4.8856 179.3144 -0.8398 0.5501 -179.6042 -179.7022 0.144 -0.1828 179.6634 -119.248 118.3573 3.0887 62.5213 -59.8733 -175.1419 -177.4201 2.6747 0.8395 -179.0658 -1.1613 177.2807 -179.4255 -0.9835 51.3525 -70.9641 174.249 -130.3708 107.3126 -7.4743 178.2295 -1.8655 -0.1101 179.7949 -178.8113 1.6134 -0.4712 179.9534 44.296 -137.5114 167.3895 -14.4179 -77.5385 100.6541 48.3237 -133.4043 171.4489 -10.279 -73.8198 104.4523 178.8745 -1.4152 0.4355 -179.8542 177.9793 -2.4492 -0.2789 179.2927 -178.0301 1.3654 0.2275 179.6229 177.8995 -2.6295 -0.4358 179.0352 -177.9923 2.0062 0.3455 -179.656 0.3066 -179.4022 179.8832 0.1744 0.1348 -179.9588 -179.4346 0.4719 -0.0313 179.9078 -179.4288 0.5103 0.2007 -179.891 -179.2681 0.6402 -0.0194 -179.8795 179.9821 0.122 179.9188 0.0689 0.012 -179.8379 -179.9691 -0.1194 0.0917 179.9413 179.9869 0.1366 0.0782 -179.7722 179.9248 -0.2252 -0.2147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 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8.764795 10.416523 7.604144 11.077051 5.515797 4.781652 10.746426 11.419165 8.897582 12.021736 3.706295 2.484636 12.194858 11.069182 0.000000 10.088482 10.248077 1.015182 8.066687 7.073204 8.474401 6.383812 7.075708 8.977682 8.617567 4.873955 8.095492 8.975169 7.722303 9.860850 4.071877 4.562980 8.227661 10.278548 2.672737 3.378041 9.538657 2.108272 9.518861 7.920456 6.942833 6.774958 6.506983 8.379297 9.833261 6.787336 10.637584 4.779747 5.513128 10.133016 10.765986 7.768543 11.309381 2.477596 3.709975 11.201168 9.920017 1.743804 0.000000 0.3491378 0.1311053 0.1041362 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13659 LenP2D= 42547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -937.279681848994 -937.430682172770 -0.151000323776 -937.683424332296 -0.252742159526 -937.683949713396 -0.000525381100 -937.714681081812 -0.030731368416 -937.715265235373 -0.000584153562 -937.715295875137 -0.000030639763 -937.715311159946 -0.000015284810 -937.715184197485 0.000126962461 -937.715183994137 0.000000203348 -937.715184912894 -0.000000918757 -937.715185105384 -0.000000192490 -937.715185151991 -0.000000046607 -937.715185153053 -0.000000001062 -937.715185153216 -0.000000000163 -937.715185153200 0.000000000015 -937.715185153 16 9.342021167575e+02 -5.683450383370e+03 2.060611129111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40609552e-01 9.73262976e-01 -6.83742011e-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 42 43 44 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008671202 -0.001450057 -0.001445444 -0.002369472 -0.008253462 0.003522217 0.003173690 -0.007433736 0.003402929 0.006614723 0.008556671 0.017140048 -0.036400885 0.008299490 0.018720332 0.008862255 0.000724480 0.015940639 -0.000199780 -0.015275318 0.010734855 0.009757215 -0.002280333 -0.003630799 0.025875676 -0.010255048 -0.017241334 -0.008550130 -0.038462059 0.013570985 0.003328383 -0.012111712 0.006905569 0.006501389 -0.009102192 -0.015249675 -0.011191632 -0.006967496 -0.011147372 -0.002241605 0.017512470 0.002191879 0.012712724 0.010907457 -0.011794257 -0.005159682 0.003278123 -0.006463718 -0.000422358 0.008707916 0.001037992 -0.011514129 0.005221052 0.013859938 0.008828358 -0.010765481 -0.011287441 -0.005551744 -0.012493637 -0.010694681 0.009967299 0.004955385 0.013337258 0.010159352 0.032282350 -0.013307679 -0.013911687 0.030384380 -0.013105589 0.006231672 -0.005459305 -0.004380584 -0.003736975 0.001870716 0.004208728 0.002540149 0.002696993 0.005595534 -0.003500850 -0.004051391 -0.003846453 0.000239241 0.002839366 0.005501621 -0.006428914 -0.001671566 -0.001156776 0.002405400 -0.004313465 -0.005526424 -0.003780671 -0.002182604 0.005012025 0.000562285 -0.006487969 -0.002221476 -0.000576106 -0.006337507 -0.001514796 0.003751241 -0.001441178 0.005224103 0.003475886 0.001123848 0.002304037 0.001010573 -0.002325128 -0.002067029 -0.000984324 0.006891015 0.001697781 0.004339911 0.002472939 -0.005235464 -0.004528193 0.001748138 -0.005454284 0.000156016 0.006998176 0.001820257 0.001648518 0.002359388 -0.002215072 0.000120365 0.003665761 -0.000235469 -0.000665114 0.003518054 -0.000287184 -0.001876868 0.002106474 -0.002219729 0.038462059 0.009716254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.744083287722 -937.744192722470 -0.000109434748 -937.744109399665 0.000083322805 -937.744108562086 0.000000837579 -937.744110011427 -0.000001449342 -937.744110099588 -0.000000088161 -937.744110127357 -0.000000027769 -937.744110129774 -0.000000002417 -937.744110130106 -0.000000000332 -937.744110130126 -0.000000000020 -937.744110130 10 9.327782070427e+02 -5.610125934222e+03 2.024721592765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004067 -13.996200 -13.985538 -9.945258 -9.936276 -9.927088 -9.896087 -9.895381 -9.894298 -9.893296 -9.891718 -9.890628 -9.888810 -9.886023 -9.885651 -9.885034 -9.884817 -9.883736 -9.883503 -9.882432 -9.881435 -9.879878 -9.877471 -0.835471 -0.827039 -0.821306 -0.758237 -0.752915 -0.740285 -0.697117 -0.678567 -0.665674 -0.656591 -0.650607 -0.638022 -0.598185 -0.586755 -0.549685 -0.541120 -0.534065 -0.528074 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15907 0.83132 0.81345 0.77485 0.96460 1.06557 1.11449 0.21681 0.33426 0.39905 1.15902 0.83143 0.80925 0.75560 0.97686 1.09525 1.08480 0.21840 0.39244 0.37451 1.15902 0.83144 0.80900 0.75472 1.14624 0.98301 1.02753 0.45862 0.24572 0.28310 1.17433 0.81395 0.74666 0.38572 0.91263 0.84580 0.84232 -0.11750 0.01767 -0.02252 1.17435 0.81402 0.74872 0.38910 0.88834 0.85601 0.84922 -0.15317 -0.05329 -0.04811 1.17422 0.81411 0.71642 0.73551 0.90905 0.89194 0.89148 0.22760 0.18670 0.18501 1.17423 0.81410 0.71778 0.73630 0.87461 0.88240 0.93257 0.14093 0.15885 0.30290 1.17437 0.81388 0.74651 0.59931 0.91778 0.85541 0.84600 0.11525 0.25061 0.27806 1.17441 0.81390 0.76176 0.38644 0.83246 0.86935 0.86091 -0.03760 0.02479 0.06297 1.17436 0.81402 0.74754 0.40691 0.89954 0.83922 0.85187 -0.22388 0.05008 -0.03492 1.17437 0.81405 0.75045 0.38994 0.82817 0.87699 0.88392 0.10089 -0.12204 -0.23031 1.17439 0.81402 0.74920 0.57145 0.92068 0.84743 0.84315 0.16139 0.20694 0.19260 1.17431 0.81410 0.74201 0.54307 0.91041 0.86391 0.86055 0.09870 0.19635 0.21019 1.17439 0.81400 0.75155 0.56065 0.93844 0.82849 0.84269 0.19881 0.12236 0.12533 1.17439 0.81404 0.74901 0.55607 0.91642 0.84217 0.85280 0.10701 0.21907 0.22609 1.17439 0.81401 0.75142 0.55513 0.81732 0.89655 0.89645 0.20606 0.06453 0.19555 1.17440 0.81405 0.75111 0.55650 0.81091 0.90055 0.89658 0.20496 0.15012 0.19454 1.17432 0.81414 0.74351 0.54667 0.89123 0.86641 0.87450 0.04275 0.23297 0.22937 1.17432 0.81415 0.74243 0.54069 0.91833 0.85562 0.85887 0.17625 0.17946 0.15741 1.17432 0.81415 0.74332 0.53997 0.83891 0.90956 0.88450 0.20378 0.17784 0.13030 1.17431 0.81415 0.74234 0.53974 0.84945 0.89911 0.88480 0.24852 0.14137 0.12133 1.17444 0.81412 0.76802 0.32249 0.90921 0.80974 0.83522 -0.17373 0.04982 0.00690 1.17444 0.81412 0.76789 0.32120 0.81626 0.82104 0.91698 0.07734 -0.04176 -0.14806 0.51022 0.26468 0.51146 0.25538 0.51173 0.27168 0.51178 0.27151 0.51590 0.24364 0.51728 0.25693 0.51601 0.27713 0.51431 0.24070 0.51671 0.24816 0.51555 0.24786 0.51723 0.25783 0.49074 0.17978 0.49888 0.21510 0.51549 0.27149 0.51560 0.27052 0.51594 0.27446 0.51588 0.27380 0.49615 0.20196 0.49597 0.20114 0.49653 0.20382 0.49653 0.20376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.673467 -0.697578 -0.698393 0.400945 0.534801 -0.732041 -0.734670 -0.597168 0.250613 0.475256 0.533579 -0.481268 -0.413597 -0.356715 -0.457083 -0.371428 -0.453721 -0.415876 -0.417517 -0.416649 -0.415122 0.483756 0.480544 0.225105 0.233157 0.216594 0.216707 0.240455 0.225791 0.206865 0.244990 0.235130 0.236593 0.224931 0.329483 0.286021 0.213021 0.213878 0.209603 0.210316 0.301898 0.302885 0.299659 0.299716 0.00000 8.38583546e-01 1.43855545e+00 -7.66192813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1315 3.6564 -1.9475 4.6589 -106.4926 -117.2386 -125.9509 -4.6864 -12.6946 -3.9261 10.0681 -0.6779 -9.3902 -4.6864 -12.6946 -3.9261 137.3083 76.8211 -1.0628 -27.2791 130.0073 -5.6727 1.4493 17.4162 -61.6217 -35.9185 -8346.6826 -3064.4124 -955.8330 -40.8731 203.5865 -236.7405 51.8238 575.3180 28.8015 -1457.1136 -1548.0995 -570.3369 -72.1793 -10.5179 5.0393 0 -937.7441101 9.099E-9 9.314E-6 7.4853944,-0.5040098,-6.9813846,-3.4842308,-9.4381215,-2.9189904 C01 [X(C20H21N3)] 0.8385835 1.4385555 -0.7661928 @ -0.000017973 0.000016314 -0.000012354 0.000001208 -0.000016561 -0.000016598 0.000007738 0.000002678 0.000001393 -0.000002953 -0.000014078 -0.000001387 0.000003443 0.000019573 0.000023443 0.000004585 -0.000005502 0.000007507 0.000017857 0.000021657 -0.000019455 -0.000032086 -0.000023526 -0.000015078 0.000028503 0.000008442 0.000006088 -0.000007735 0.000013069 -0.000011954 0.000009085 -0.000016497 0.000008167 0.000024511 -0.000018086 -0.000018497 -0.000012482 0.000000908 -0.000011973 -0.000003050 -0.000001521 -0.000000699 0.000015140 0.000003809 0.000006076 -0.000005612 -0.000010049 0.000003735 -0.000007124 -0.000000884 -0.000006609 0.000000708 -0.000009160 0.000001430 -0.000002088 0.000009621 -0.000001223 0.000000236 -0.000004527 0.000005736 0.000000797 -0.000001546 -0.000003625 0.000005710 0.000005222 0.000017256 -0.000000915 -0.000000409 -0.000002298 -0.000002937 0.000003599 -0.000003930 -0.000001438 -0.000002139 0.000001372 -0.000002617 0.000001398 0.000007945 0.000007653 -0.000002787 0.000006726 -0.000002133 0.000009369 -0.000002125 -0.000000654 0.000007086 0.000000932 0.000006114 0.000000588 0.000001695 0.000004641 -0.000000373 0.000003826 -0.000007796 0.000007225 -0.000004545 0.000001051 0.000003489 -0.000000602 0.000000590 -0.000000529 -0.000002033 -0.000007968 -0.000004293 0.000002391 -0.000001089 -0.000003301 0.000014050 0.000000917 0.000003481 0.000004606 -0.000002368 0.000000116 0.000001716 -0.000001095 -0.000001546 0.000000554 -0.000000675 -0.000002677 -0.000002227 -0.000005404 0.000008564 0.000007887 -0.000001503 0.000004603 0.000010393 -0.000006084 -0.000005647 -0.000005480 -0.000004707 -0.000005177 -0.000002229 282.23409999999984 AuxInfo=1/0/N:16,17,14,15,12,20,21,18,19,13,7,6,8,11,10,5,4,23,22,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s6;s7;s5;s9s12;s10;s10;s11;s11;s14;s15;s16;s17;s2s18s19;s3s20s21;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s1;s1;s18;s19;s20;s21;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033182 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:16,17,14,15,12,20,21,18,19,13,7,6,8,11,10,5,4,23,22,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s6;s7;s5;s9s12;s10;s10;s11;s11;s14;s15;s16;s17;s2s18s19;s3s20s21;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s1;s1;s18;s19;s20;s21;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19145.inp" -scrdir="/scratch/" chk=000033182-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 000033182 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000055 0.068574 0.026090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.8820061703 272 636 272 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 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5.480926 1.528982 3.131667 5.249455 6.335513 0.000000 3.744050 8.734220 7.741313 2.837144 1.415311 4.361249 2.565356 2.422225 2.462593 5.235888 3.747892 0.000000 2.453272 7.904836 8.703343 2.459035 2.461766 3.862555 3.866204 2.800536 1.421258 4.551481 4.930561 1.410410 0.000000 3.717851 3.740337 7.742609 3.086222 4.941512 2.573708 6.102215 3.881025 3.629209 1.419633 6.028777 5.278309 4.727898 0.000000 3.650931 3.741227 9.771732 3.791728 6.218211 2.572898 7.525450 4.984114 4.188765 1.418245 7.736918 6.442449 5.582692 2.426116 0.000000 6.601839 8.911009 3.741332 4.654725 3.112404 5.596004 2.571226 3.520750 5.325537 6.122488 1.419457 4.046432 5.054018 5.509329 7.535388 0.000000 7.768305 10.500695 3.742380 5.477530 3.766315 6.254119 2.567108 4.093719 6.413747 7.173480 1.416752 5.022888 6.203477 6.935420 8.532918 2.423582 0.000000 4.626954 2.455653 8.401657 4.451405 6.243239 3.874183 7.373603 5.260257 4.796957 2.467120 7.192090 6.478594 5.843181 1.407259 2.811533 6.490723 8.089264 0.000000 4.576034 2.455887 10.318352 4.974644 7.307031 3.878405 8.601316 6.129968 5.239928 2.471508 8.688427 7.468246 6.562567 2.816891 1.410938 8.295898 9.508586 2.445984 0.000000 7.709860 9.123297 2.456677 5.729975 4.470608 6.442435 3.872065 4.666651 6.508380 6.786920 2.468562 5.431797 6.363270 6.010925 8.156623 1.407768 2.811064 6.806608 8.776270 0.000000 8.739706 10.693786 2.456785 6.423763 4.955064 7.027550 3.872929 5.118623 7.434797 7.756790 2.470757 6.202803 7.319999 7.351193 9.094313 2.814547 1.410820 8.357135 9.940081 2.445046 0.000000 5.018160 1.398175 9.704600 5.263154 7.337695 4.409648 8.554463 6.265463 5.515489 2.876585 8.467867 7.503204 6.694388 2.461490 2.459123 7.855307 9.329473 1.426258 1.423767 8.190980 9.625281 0.000000 8.732615 10.046700 1.399709 6.552663 5.262336 7.129547 4.405625 5.379495 7.495729 7.594619 2.877089 6.394671 7.409123 6.942737 8.933003 2.460537 2.458884 7.771520 9.607539 1.425773 1.423286 9.099687 0.000000 2.896213 6.249707 9.179686 2.165596 4.486382 1.110173 5.752685 3.258664 2.864842 2.156060 6.297713 4.829997 4.184819 3.454047 2.636495 6.557504 7.022619 4.618355 4.043279 7.465580 7.881885 4.876056 8.101493 0.000000 4.001430 6.236739 7.561989 2.145258 4.011941 1.107946 4.995392 2.595270 3.460444 2.164968 5.154281 4.812577 4.601823 2.990387 3.155392 5.361836 5.707058 4.272432 4.395185 6.073418 6.383591 4.866884 6.567199 1.773508 0.000000 6.245177 10.460368 6.242859 4.255946 2.169163 5.362303 1.109522 2.948007 4.873252 6.594139 2.150398 3.201866 4.429412 6.721311 7.888197 3.454770 2.620851 8.055310 9.063178 4.617162 4.029427 9.157108 4.868214 5.849997 5.128104 0.000000 6.239658 10.480449 6.242718 4.632760 2.148953 5.990690 1.109570 3.454385 4.864137 6.983246 2.168208 2.615194 4.023195 6.843836 8.333061 2.968977 3.182709 8.058324 9.369238 4.259775 4.416574 9.266665 4.871575 6.597596 5.988551 1.769039 0.000000 4.619569 7.750186 6.010335 2.161715 2.171811 2.735204 2.761272 1.098408 3.439951 3.854394 2.899530 3.417594 3.898921 4.052988 5.156783 3.391903 3.540456 5.415982 6.295398 4.323285 4.443517 6.424106 4.797963 3.491238 2.310591 2.953394 3.817285 0.000000 4.620726 9.648734 8.024489 3.934848 2.177315 5.458888 2.771808 3.423044 3.449892 6.304167 4.013215 1.097759 2.169666 6.266792 7.502388 4.328512 5.275477 7.406235 8.488424 5.714417 6.470828 8.464493 6.676216 5.902856 5.889616 3.406466 2.358222 4.331915 0.000000 2.685602 8.284852 9.607200 3.454074 3.451501 4.745886 4.740490 3.898363 2.180288 5.278761 5.850907 2.176059 1.097849 5.430986 6.161931 5.909465 7.157887 6.400111 7.038486 7.213767 8.278831 7.161934 8.323470 4.953908 5.580792 5.307104 4.700446 4.996740 2.493020 0.000000 3.912674 4.621373 6.796840 2.810408 4.175600 2.768453 5.219494 3.257232 3.446753 2.173916 5.043022 4.611025 4.306260 1.096730 3.421441 4.436693 5.998366 2.168513 3.913581 4.952891 6.401383 3.450901 5.948121 3.812006 3.040277 5.925757 5.932345 3.424492 5.546775 5.091633 0.000000 3.816893 4.620187 10.469299 4.080034 6.557130 2.774035 7.873254 5.305596 4.452476 2.177679 8.215081 6.767100 5.869937 3.425462 1.098337 8.181697 8.951977 3.909802 2.167287 8.879020 9.599980 3.446765 9.580682 2.384653 3.325558 8.103127 8.700550 5.469857 7.832411 6.424053 4.334312 0.000000 5.918550 8.358126 4.621941 4.273382 2.861955 5.335094 2.768479 3.357503 4.703393 5.727570 2.174061 3.474692 4.348057 5.028352 7.127851 1.097013 3.419406 5.955166 7.825308 2.168090 3.911490 7.331405 3.449696 6.303535 5.315748 3.819313 2.999948 3.540876 3.750154 5.111109 3.946389 7.825341 0.000000 8.070568 11.188658 4.620665 5.768771 4.036615 6.522674 2.768032 4.377184 6.713649 7.611322 2.175495 5.288518 6.490539 7.558572 8.923970 3.422665 1.097932 8.789499 10.000819 3.908947 2.166792 9.959645 3.446022 7.154603 5.935000 2.360791 3.371598 3.803393 5.510585 7.441509 6.693534 9.220962 4.332049 0.000000 1.019539 5.344543 9.986484 2.678373 4.859129 2.591616 6.368531 4.067730 2.097272 2.403846 7.019403 4.542829 3.348872 3.140897 2.693082 6.922397 8.101672 3.928929 3.581493 7.908083 8.968606 4.133671 8.899114 2.541453 3.695827 6.806242 6.917593 4.784419 5.486629 3.665837 3.602425 2.902076 6.280503 8.442209 0.000000 1.017363 6.627764 10.612789 3.375575 4.845854 3.937461 6.354382 4.539455 2.093151 4.024631 7.253923 4.044659 2.641384 4.484494 4.419636 7.194444 8.473505 5.225723 5.172164 8.337333 9.474390 5.553067 9.432601 3.866219 5.017167 6.838642 6.641866 5.496887 4.744928 2.437312 4.664953 4.572277 6.417806 8.783642 1.738679 0.000000 5.366824 2.693450 8.065129 5.114672 6.578745 4.746484 7.592449 5.742526 5.418927 3.456280 7.260521 6.806862 6.285170 2.173598 3.909099 6.370835 8.167788 1.097593 3.442922 6.528927 8.305392 2.186415 7.549581 5.584775 5.072872 8.371268 8.205056 5.882687 7.645583 6.806381 2.494029 5.007384 5.801735 8.970515 4.784174 5.880670 0.000000 5.287059 2.698278 11.353273 5.908680 8.301029 4.749696 9.618680 7.111839 6.103948 3.459835 9.745824 8.418828 7.441032 3.914225 2.177540 9.385252 10.541870 3.444462 1.097374 9.861450 10.977180 2.186167 10.666362 4.721120 5.253050 10.036960 10.390125 7.273432 9.436530 7.847396 5.010918 2.490663 8.917601 10.996948 4.269721 5.794822 4.355935 0.000000 7.952609 8.767078 2.694196 6.175523 5.145158 6.829278 4.745358 5.287586 6.856639 6.939025 3.458006 5.947446 6.741813 5.971899 8.261823 2.175017 3.908805 6.562850 8.716035 1.097770 3.442213 7.968022 2.186164 7.901122 6.541471 5.586438 5.051362 5.033196 6.223812 7.517409 4.927300 9.082945 2.494322 5.006703 8.092246 8.529769 6.118190 9.797455 0.000000 9.662133 11.500058 2.698108 7.287651 5.879862 7.786330 4.744135 5.983226 8.364766 8.557181 3.459037 7.163154 8.289842 8.217279 9.849461 3.912029 2.177715 9.214790 10.710297 3.443457 1.097531 10.438341 2.185464 8.587678 7.044685 4.704216 5.283747 5.213231 7.424058 9.265493 7.317168 10.303565 5.008961 2.490558 9.864183 10.429103 9.183783 11.719168 4.355043 0.000000 6.734869 1.015334 11.464470 7.312102 9.425445 6.390454 10.655534 8.364123 7.444719 4.876184 10.542349 9.512657 8.608153 4.564503 4.076847 9.862959 11.382352 3.378585 2.675249 10.095851 11.596596 2.107937 10.989807 6.690208 6.833270 11.264125 11.345687 8.514653 10.443863 8.946113 5.516179 4.782358 9.318203 12.029956 5.808245 7.104190 3.705794 2.485730 9.762553 12.379089 0.000000 6.755024 1.015359 10.288214 7.064005 8.860056 6.385609 9.974776 7.927516 7.224416 4.871680 9.703248 8.976487 8.225846 4.070289 4.562059 8.843589 10.569300 2.671492 3.377488 8.945310 10.667919 2.107068 9.899888 6.947376 6.775213 10.701176 10.600292 8.069387 9.835102 8.592716 4.778723 5.512840 8.271171 11.333399 5.961828 7.127161 2.476466 3.710348 8.475464 11.488024 1.743363 0.000000 10.672542 11.280404 1.015176 8.433300 7.301920 8.801817 6.386280 7.297336 9.478969 9.184555 4.876762 8.483514 9.483132 8.510855 10.431208 4.564282 4.076862 9.191803 11.009944 3.378875 2.675270 10.451828 2.108536 9.757348 8.094532 6.678854 6.848171 6.566623 8.764795 10.416523 7.604144 11.077052 5.515797 4.781653 10.746426 11.419165 8.897583 12.021737 3.706296 2.484636 12.194859 11.069183 0.000000 10.088482 10.248077 1.015182 8.066687 7.073204 8.474401 6.383812 7.075709 8.977683 8.617568 4.873955 8.095492 8.975170 7.722304 9.860850 4.071877 4.562981 8.227662 10.278549 2.672737 3.378040 9.538657 2.108272 9.518861 7.920456 6.942833 6.774958 6.506983 8.379297 9.833261 6.787336 10.637584 4.779747 5.513128 10.133016 10.765986 7.768543 11.309381 2.477596 3.709975 11.201169 9.920018 1.743805 0.000000 C20H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:16,17,14,15,12,20,21,18,19,13,7,6,8,11,10,5,4,23,22,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s6;s7;s5;s9s12;s10;s10;s11;s11;s14;s15;s16;s17;s2s18s19;s3s20s21;s6;s6;s7;s7;s8;s12;s13;s14;s15;s16;s17;s1;s1;s18;s19;s20;s21;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3491377 0.1311053 0.1041362 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13659 LenP2D= 42547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -937.355051166362 -937.495284837939 -0.140233671577 -937.716932583599 -0.221647745660 -937.717939616892 -0.001007033293 -937.743172115155 -0.025232498263 -937.743909850738 -0.000737735582 -937.743935126284 -0.000025275546 -937.743951922573 -0.000016796289 -937.744077403545 -0.000125480972 -937.744076463189 0.000000940356 -937.744077999022 -0.000001535832 -937.744078077385 -0.000000078363 -937.744078140061 -0.000000062676 -937.744078141314 -0.000000001253 -937.744078141409 -0.000000000095 -937.744078141445 -0.000000000036 -937.744078141 16 9.327784831116e+02 -5.610126181967e+03 2.024721614543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680678. IVT= 244850 IEndB= 244850 NGot= 4160749568 MDV= 3471241963 LenX= 3471241963 LenY= 3471167538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448800. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.86D+02 9.81D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.40D+02 1.70D+00. 132 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.95D-01 7.31D-02. 132 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.56D-04 1.68D-03. 86 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.73D-08 9.69D-06. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.23D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.56D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.578 -2.106 248.610 -17.809 -8.424 179.694 524.248 -8.352 455.678 -44.066 -27.084 369.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3279.800S Tue May 2 22:32:20 2017 -14.00406 -13.99620 -13.98553 -9.94526 -9.93628 -9.92709 -9.89608 -9.89537 -9.89430 -9.89329 -9.89171 -9.89061 -9.88880 -9.88603 -9.88566 -9.88504 -9.88482 -9.88375 -9.88350 -9.88243 -9.88143 -9.87988 -9.87747 -0.83547 -0.82704 -0.82130 -0.75824 -0.75292 -0.74029 -0.69711 -0.67857 -0.66567 -0.65659 -0.65061 -0.63802 -0.59818 -0.58676 -0.54968 -0.54112 -0.53407 -0.52807 -0.51534 -0.49259 -0.46951 -0.46842 -0.46078 -0.46002 -0.45260 -0.44842 -0.40729 -0.40339 -0.39427 -0.38938 -0.38585 -0.37545 -0.37040 -0.36463 -0.36226 -0.35762 -0.35420 -0.34642 -0.34017 -0.33052 -0.32800 -0.32115 -0.31441 -0.30514 -0.29517 -0.29261 -0.28513 -0.27768 -0.27313 -0.25557 -0.25045 -0.24002 -0.21664 -0.20740 -0.19875 -0.16467 -0.15786 -0.14882 -0.03066 -0.02211 -0.01336 -0.00734 -0.00217 0.00342 0.05936 0.06605 0.07992 0.09907 0.10362 0.10690 0.10900 0.11141 0.11284 0.11496 0.11957 0.12429 0.13499 0.14637 0.15174 0.15516 0.15711 0.16191 0.16739 0.16946 0.17060 0.17290 0.17640 0.17955 0.18327 0.19116 0.19805 0.20303 0.21268 0.21982 0.22914 0.23260 0.24163 0.24622 0.25555 0.26129 0.27238 0.27370 0.28688 0.29271 0.29542 0.30173 0.30639 0.31171 0.31264 0.32203 0.32285 0.32803 0.33521 0.33932 0.34323 0.35101 0.35422 0.35835 0.36171 0.36793 0.36982 0.37278 0.37478 0.38112 0.38434 0.39223 0.39797 0.40168 0.40505 0.40952 0.41146 0.41961 0.42397 0.42788 0.42814 0.43261 0.43669 0.44280 0.44453 0.44722 0.45132 0.45468 0.45713 0.46095 0.47288 0.47909 0.48273 0.49676 0.50313 0.50738 0.51874 0.52930 0.54249 0.54393 0.55105 0.55536 0.57475 0.58948 0.59572 0.61073 0.62959 0.63509 0.64122 0.64858 0.65547 0.66108 0.66963 0.68104 0.68600 0.68917 0.70134 0.72260 0.73310 0.74417 0.75294 0.76861 0.77986 0.79939 0.80830 0.81593 0.82645 0.85194 0.87159 0.89803 0.90286 0.91681 0.92437 0.93248 0.94146 0.95235 0.96203 0.96811 0.97188 0.98910 1.00000 1.01020 1.02595 1.02694 1.04458 1.05473 1.06314 1.06903 1.08221 1.11148 1.13183 1.13916 1.15190 1.15511 1.17054 1.20056 1.21344 1.21924 1.22713 1.23005 1.24318 1.37309 1.39117 1.39738 1.40266 1.42190 1.43923 1.46048 1.47461 1.49236 1.50145 1.50851 22.29486 22.34700 22.40754 22.55817 22.56012 22.58630 22.59037 22.59895 22.62062 22.64889 22.65637 22.69791 22.70645 22.71467 22.72655 22.73917 22.76594 22.79206 22.80223 22.82450 31.49635 31.50376 31.53355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.673408 -0.697532 -0.698385 0.401149 0.535065 -0.732160 -0.734806 -0.597396 0.250251 0.475710 0.533752 -0.481378 -0.413286 -0.357092 -0.456985 -0.371752 -0.453625 -0.415803 -0.417661 -0.416494 -0.415235 0.483720 0.480496 0.225073 0.233145 0.216594 0.216726 0.240455 0.225837 0.206840 0.245021 0.235114 0.236666 0.224924 0.329444 0.286022 0.212992 0.213916 0.209591 0.210358 0.301891 0.302866 0.299661 0.299717 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 23 N N N C C C C C C C C C C C C C C C C C C C C -0.057942 -0.092775 -0.099007 0.401149 0.535065 -0.273943 -0.301486 -0.356941 0.250251 0.475710 0.533752 -0.255541 -0.206445 -0.112071 -0.221871 -0.135086 -0.228701 -0.202811 -0.203745 -0.206902 -0.204877 0.483720 0.480496 0.00000 9.73358674e-01 1.45338261e+00 -5.47918858e-01 3.00578037e+02 -2.10576058e+00 2.48609794e+02 -1.78086394e+01 -8.42422244e+00 1.79693662e+02 -9.5374 -5.3359 -0.0002 0.0005 0.0009 1.6271 11.0163 17.4860 25.3353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4689 17.4482 25.3211 37.0655 51.6804 54.3066 117.8941 135.3823 143.2576 192.7331 215.5900 253.6308 279.7817 288.3093 302.9975 320.5590 322.8278 333.3576 339.9415 354.8503 362.2572 380.4304 384.0808 402.5772 410.6544 411.2215 427.0505 443.1816 469.5068 483.9666 498.6374 506.5231 519.2111 535.6732 596.1157 628.6186 638.6345 645.1080 698.8400 711.0947 721.0933 758.0059 766.4410 774.8145 787.9873 810.7413 816.4798 817.7900 823.0594 824.3430 831.5749 835.0191 899.7943 915.3190 929.9467 934.2577 941.8955 950.3882 955.7474 963.7260 973.1274 1001.2114 1001.6567 1016.1322 1017.0603 1038.5593 1124.3970 1125.3929 1143.6360 1154.5538 1181.7414 1183.7214 1185.8428 1188.1009 1202.6814 1212.2095 1241.4123 1273.5629 1285.6879 1308.0197 1310.0228 1311.8793 1316.2185 1325.7888 1330.7094 1381.7194 1383.8167 1391.2295 1429.4913 1432.4691 1433.6916 1457.6835 1463.5232 1511.4539 1516.3636 1518.4104 1579.4529 1581.0819 1586.6746 1623.9706 1631.3254 1631.8147 1640.8587 1642.9692 1644.8669 2955.3060 2957.8148 2998.8227 3009.9430 3101.0840 3102.7039 3103.7232 3107.1052 3107.2972 3111.2795 3127.3779 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