Gaussian 09 GINC-KIMIK2065 CBGUSER 000218505 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:13,22,20,18,17,15,8,21,10,14,19,12,16,7,9,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s7;s7;s3s8;s2s9;s6;s2;s9;s11;s1s14;s15s16;s12;s4s12;s18;s4s20;s1;s6;s8;s8;s10;s10;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8555.inp" -scrdir="/scratch/" chk=000218505.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218505 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 R44 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 21 22 22 22 16 22 5 11 13 6 10 28 19 21 6 7 12 23 8 9 10 24 25 11 14 26 27 15 18 19 29 30 31 16 32 17 33 17 34 20 35 36 21 37 38 39 40 41 1.3834 1.4463 1.4012 1.4096 1.4652 1.4999 1.4971 1.0276 1.3569 1.3586 1.5003 1.3974 1.5204 1.1296 1.4831 1.4308 1.5431 1.1067 1.1127 1.4407 1.4117 1.1114 1.1121 1.4133 1.4016 1.4088 1.1056 1.1059 1.1044 1.3827 1.0821 1.3762 1.0865 1.4326 1.0881 1.3966 1.0934 1.0969 1.4047 1.0877 1.0961 1.0936 1.0939 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 16 5 5 11 6 6 10 19 2 2 6 3 3 3 5 5 12 5 5 8 7 7 7 10 10 24 7 7 11 3 3 3 8 8 26 2 2 9 6 6 18 2 2 2 29 29 30 9 9 16 11 11 17 1 1 14 15 15 16 12 12 20 4 4 12 18 18 21 4 4 20 1 1 1 39 39 40 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 13 13 10 28 28 21 6 7 7 5 12 23 12 23 23 8 9 9 10 24 25 24 25 25 11 14 14 8 26 27 26 27 27 9 15 15 18 19 19 29 30 31 30 31 31 16 32 32 17 33 33 14 17 17 16 34 34 20 35 35 12 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.5434 108.1641 126.1874 125.6158 114.655 109.0279 109.1695 118.1069 125.7059 109.4665 124.8273 109.8308 112.1186 104.8599 111.6318 108.6321 109.4971 121.9672 107.7828 130.2147 110.0981 111.3036 109.0646 110.0569 109.7083 106.5342 106.8733 133.4116 119.7151 110.6855 112.7176 106.8899 109.5388 109.5947 107.2921 107.71 130.6143 121.6754 121.8633 119.9308 118.1874 110.9641 110.9262 110.8305 108.389 107.5072 108.0963 117.1429 119.5703 123.2863 118.0359 120.6465 121.3173 125.75 110.8185 123.4314 119.9991 121.9564 118.0443 119.456 120.0586 120.4834 122.9014 115.7314 121.3672 118.7817 120.7136 120.5046 122.5663 115.9928 121.4408 110.3178 110.3378 101.8946 111.8224 111.0384 111.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 22 22 16 16 16 11 11 13 13 5 5 13 13 5 5 5 11 11 11 10 10 10 28 28 28 6 6 6 28 28 28 21 21 19 19 2 2 2 7 7 7 2 2 6 6 3 3 5 5 23 23 5 5 5 9 9 9 5 5 8 8 7 7 7 24 24 24 25 25 25 7 7 14 14 7 7 11 11 2 2 9 9 6 6 19 19 6 6 18 18 9 9 32 32 11 11 33 33 1 1 14 14 12 12 35 35 18 18 37 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 16 16 22 22 22 5 5 5 5 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 19 19 21 21 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 14 17 39 40 41 6 7 6 7 9 15 9 15 29 30 31 29 30 31 5 12 23 5 12 23 8 26 27 8 26 27 12 36 20 38 3 12 23 3 12 23 8 9 8 9 18 19 18 19 18 19 10 24 25 10 24 25 11 14 11 14 3 26 27 3 26 27 3 26 27 2 15 2 15 16 32 16 32 17 33 17 33 20 35 20 35 4 36 4 36 1 17 1 17 16 34 16 34 15 34 15 34 21 37 21 37 4 38 4 38 -1.0652 179.0126 62.5366 -61.5185 -179.481 179.6084 -0.5928 1.601 -178.6002 0.534 -179.6876 178.5557 -1.6658 -34.3622 86.1816 -153.7327 147.967 -91.4892 28.5964 -40.8411 83.88 -157.3969 -163.5574 -38.8363 79.8868 62.4618 -60.6065 -178.245 -174.8983 62.0334 -55.6051 0.1933 -179.7446 -0.1355 179.9133 -169.5544 65.444 -55.394 10.6767 -114.3249 124.8371 178.4583 0.4122 -1.7407 -179.7868 -86.8559 91.5482 36.8629 -144.733 157.1951 -24.4008 20.7477 143.0689 -99.6761 -161.689 -39.3678 77.8872 -0.0764 -179.9989 -177.9057 2.1718 -48.9883 75.9029 -166.6374 -172.0428 -47.1516 70.308 71.0468 -164.062 -46.6023 -0.2815 179.9161 179.6536 -0.1487 179.9855 -0.252 0.0709 179.8334 -179.5924 0.582 0.1596 -179.6661 178.4151 -2.0939 -0.0158 179.4752 -178.5818 1.3526 -0.1195 179.8149 -179.9245 -0.0116 0.3225 -179.7646 -0.0971 -179.9424 179.7273 -0.1179 179.9499 -0.1988 0.0256 179.8768 0.0687 179.9624 -179.4201 0.4736 0.0069 179.9555 -179.8869 0.0616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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= 12753 LenP2D= 40897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.23D-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 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00430 0.00580 0.00590 0.00804 0.01081 0.01264 0.01315 0.01433 0.01657 0.01697 0.01752 0.01845 0.01908 0.01913 0.01986 0.01996 0.02038 0.02067 0.02089 0.02096 0.02128 0.02151 0.02195 0.02213 0.02245 0.02278 0.02885 0.03699 0.04448 0.05449 0.05748 0.05854 0.06103 0.06638 0.07222 0.07527 0.08226 0.08853 0.08976 0.09988 0.10093 0.10574 0.12157 0.14488 0.15321 0.15961 0.15989 0.15998 0.16000 0.16000 0.16001 0.16016 0.16044 0.16065 0.16081 0.16459 0.16757 0.18006 0.19509 0.22007 0.22495 0.23028 0.23468 0.23777 0.23967 0.24400 0.24630 0.24735 0.24993 0.25155 0.26059 0.27319 0.28982 0.30123 0.30769 0.30941 0.31105 0.31958 0.32322 0.32398 0.32515 0.32954 0.33040 0.33099 0.33176 0.33911 0.34003 0.34036 0.34115 0.34382 0.34419 0.34489 0.35049 0.35088 0.35199 0.35515 0.36015 0.36331 0.38288 0.39436 0.40087 0.41064 0.41349 0.41653 0.42753 0.43422 0.43603 0.43698 0.44540 0.45218 0.46110 0.48209 0.49819 0.50382 0.51692 0.52836 RFO step: Lambda=-1.14425677D-07. 1 2 3 0.00155588 0.00000360 0.00000000 0.00000355 0.00000114 0.00000114 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.66883 2.76022 2.65968 2.65741 2.76517 2.83153 2.80577 1.94395 2.57965 2.58386 2.84871 2.63812 2.91371 2.09869 2.85090 2.73397 2.92377 2.09403 2.09427 2.71922 2.68802 2.11070 2.08785 2.67018 2.68211 2.68381 2.08102 2.09255 2.08733 2.66501 2.06754 2.65489 2.06945 2.69975 2.06750 2.66819 2.07094 2.07738 2.67330 2.06890 2.07093 2.09496 2.09474 2.07927 2.04336 1.88270 2.21934 2.17758 2.02067 1.92978 1.96071 2.04268 2.17493 1.92077 2.18710 1.87436 1.95314 1.85516 1.97841 1.92208 1.87705 2.13235 1.86847 2.28225 1.90644 1.94338 1.92767 1.90985 1.90487 1.87105 1.86541 2.32767 2.09010 1.91664 1.96971 1.87560 1.90478 1.92249 1.87392 1.88728 2.27173 2.12417 2.14324 2.09077 2.04746 1.91929 1.94890 1.92184 1.89862 1.87926 1.89433 2.06160 2.09742 2.12415 2.05917 2.12826 2.09575 2.17265 1.98908 2.12145 2.10983 2.11605 2.05730 2.08070 2.09050 2.11175 2.17110 2.01551 2.09657 2.07588 2.11261 2.09463 2.14832 2.02217 2.11264 1.94509 1.94509 1.83854 1.90735 1.91320 1.91341 -0.00365 3.13639 1.06985 -1.06604 -3.13982 -3.13007 -0.01713 0.09936 -3.07088 0.01265 -3.12443 3.06903 -0.06805 -0.36489 1.74450 -2.43298 2.87852 -1.29527 0.81043 -0.79308 1.38875 -2.85004 -3.04807 -0.86624 1.17815 1.15509 -0.97432 -3.03691 -2.88824 1.26554 -0.79705 0.00236 3.13807 -0.01380 3.13907 -2.94637 1.17028 -0.93339 0.22821 -1.93834 2.24119 3.14157 0.01454 -0.02892 3.12724 -1.53620 1.54063 0.58682 -2.61953 2.71580 -0.49055 0.32937 2.44064 -1.76581 -2.83060 -0.71933 1.35740 -0.00644 3.13799 -3.13176 0.01267 -0.83524 1.33241 -2.89760 -2.96680 -0.79916 1.25402 1.27391 -2.84163 -0.78845 -0.00386 3.13368 3.13536 -0.01029 -3.13976 -0.00445 0.00495 3.14027 -3.13729 0.00749 0.00934 -3.12906 3.05569 -0.10938 -0.02266 3.09546 -3.06454 0.08319 0.01579 -3.11967 3.14074 0.00081 0.00553 -3.13440 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0.00002 -0.00007 -0.00006 -0.00021 0.00001 0.00017 0.00008 0.00013 -0.00013 0.00029 -0.00111 -0.00069 -0.00055 -0.00035 0.00040 0.00060 0.00299 0.00276 0.00271 0.00186 0.00163 0.00157 -0.00007 -0.00014 -0.00005 -0.00035 -0.00041 -0.00033 -0.00007 -0.00002 -0.00002 0.00023 0.00028 0.00028 -0.00002 0.00017 -0.00010 0.00015 0.00057 0.00067 0.00076 0.00008 0.00019 0.00027 -0.00032 0.00009 0.00011 0.00051 0.00050 0.00036 0.00046 0.00031 0.00030 0.00016 -0.00030 -0.00049 -0.00049 -0.00081 -0.00100 -0.00100 -0.00042 -0.00011 0.00003 0.00034 0.00026 0.00027 0.00012 0.00031 0.00032 0.00018 0.00031 0.00032 0.00018 0.00060 0.00042 0.00034 0.00016 -0.00036 -0.00026 -0.00002 0.00008 -0.00043 -0.00024 -0.00020 -0.00001 -0.00003 0.00021 0.00011 0.00036 0.00015 -0.00005 0.00001 -0.00018 0.00016 -0.00008 0.00005 -0.00018 0.00011 0.00011 -0.00008 -0.00008 -0.00018 -0.00018 0.00003 0.00003 -0.00022 -0.00011 -0.00047 -0.00036 0.00023 -0.00004 0.00011 -0.00016 0.00003 -0.00011 0.00001 -0.00008 -0.00003 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0.00027 0.00015 0.00020 -0.00044 0.00015 -0.00247 -0.00189 -0.00048 -0.00028 0.00151 0.00171 0.00729 0.00705 0.00715 0.00492 0.00468 0.00479 -0.00021 -0.00020 -0.00010 -0.00057 -0.00056 -0.00046 -0.00017 -0.00003 -0.00004 0.00022 0.00036 0.00035 -0.00015 0.00011 -0.00010 0.00014 0.00102 0.00112 0.00120 0.00034 0.00044 0.00052 -0.00060 0.00025 0.00000 0.00084 -0.00042 -0.00061 -0.00040 -0.00059 -0.00063 -0.00082 -0.00046 -0.00074 -0.00074 -0.00153 -0.00180 -0.00180 -0.00053 -0.00024 0.00041 0.00070 0.00048 0.00045 0.00017 0.00055 0.00052 0.00025 0.00053 0.00050 0.00023 0.00063 0.00045 0.00038 0.00020 -0.00039 -0.00030 -0.00007 0.00002 -0.00043 -0.00026 -0.00020 -0.00003 -0.00014 0.00020 0.00006 0.00039 0.00035 0.00007 0.00017 -0.00010 0.00016 -0.00005 0.00007 -0.00014 0.00008 0.00009 -0.00009 -0.00008 -0.00014 -0.00015 0.00004 0.00004 -0.00029 -0.00019 -0.00063 -0.00052 0.00032 0.00007 0.00022 -0.00003 2.66886 2.76011 2.65968 2.65734 2.76514 2.83129 2.80557 1.94385 2.57954 2.58396 2.84872 2.63809 2.91383 2.09874 2.85084 2.73397 2.92384 2.09404 2.09428 2.71932 2.68798 2.11075 2.08785 2.67014 2.68192 2.68392 2.08100 2.09250 2.08744 2.66501 2.06750 2.65499 2.06944 2.69970 2.06745 2.66829 2.07094 2.07737 2.67319 2.06889 2.07092 2.09493 2.09471 2.07928 2.04353 1.88275 2.21956 2.17748 2.02063 1.92999 1.96085 2.04270 2.17510 1.92071 2.18700 1.87444 1.95300 1.85538 1.97845 1.92186 1.87709 2.13245 1.86854 2.28207 1.90642 1.94345 1.92759 1.90960 1.90514 1.87106 1.86534 2.32771 2.09012 1.91687 1.96969 1.87578 1.90455 1.92240 1.87385 1.88727 2.27175 2.12415 2.14344 2.09051 2.04750 1.91929 1.94873 1.92219 1.89852 1.87920 1.89431 2.06158 2.09746 2.12413 2.05919 2.12823 2.09577 2.17257 1.98909 2.12152 2.10977 2.11593 2.05748 2.08068 2.09052 2.11175 2.17106 2.01552 2.09659 2.07590 2.11258 2.09464 2.14828 2.02211 2.11273 1.94517 1.94514 1.83858 1.90737 1.91309 1.91333 -0.00397 3.13626 1.07011 -1.06589 -3.13962 -3.13051 -0.01698 0.09689 -3.07276 0.01217 -3.12470 3.07054 -0.06634 -0.35760 1.75155 -2.42583 2.88344 -1.29059 0.81522 -0.79329 1.38854 -2.85014 -3.04864 -0.86681 1.17769 1.15492 -0.97435 -3.03695 -2.88802 1.26590 -0.79669 0.00221 3.13818 -0.01390 3.13921 -2.94535 1.17139 -0.93219 0.22854 -1.93790 2.24171 3.14097 0.01479 -0.02892 3.12808 -1.53662 1.54002 0.58642 -2.62012 2.71517 -0.49138 0.32891 2.43990 -1.76655 -2.83213 -0.72113 1.35560 -0.00697 3.13775 -3.13135 0.01337 -0.83476 1.33285 -2.89743 -2.96625 -0.79864 1.25426 1.27445 -2.84113 -0.78823 -0.00323 3.13412 3.13574 -0.01009 -3.14015 -0.00475 0.00489 3.14029 -3.13772 0.00723 0.00914 -3.12909 3.05555 -0.10918 -0.02259 3.09586 -3.06420 0.08326 0.01596 -3.11977 3.14090 0.00076 0.00559 -3.13455 -0.00333 3.14068 3.13497 -0.00421 3.14132 -0.00261 -0.00159 3.13767 0.01225 -3.14070 -3.10591 0.02432 0.00675 3.13625 -3.12360 0.00590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.008898 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.915444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 21 22 22 22 16 22 5 11 13 6 10 28 19 21 6 7 12 23 8 9 10 24 25 11 14 26 27 15 18 19 29 30 31 16 32 17 33 17 34 20 35 36 21 37 38 39 40 41 1.4123 1.4606 1.4074 1.4062 1.4633 1.4984 1.4847 1.0287 1.3651 1.3673 1.5075 1.396 1.5419 1.1106 1.5086 1.4468 1.5472 1.1081 1.1082 1.439 1.4224 1.1169 1.1048 1.413 1.4193 1.4202 1.1012 1.1073 1.1046 1.4103 1.0941 1.4049 1.0951 1.4286 1.0941 1.4119 1.0959 1.0993 1.4147 1.0948 1.0959 1.1086 1.1085 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 16 5 5 11 6 6 10 19 2 2 6 3 3 3 5 5 12 5 5 8 7 7 7 10 10 24 7 7 11 3 3 3 8 8 26 2 2 9 6 6 18 2 2 2 29 29 30 9 9 16 11 11 17 1 1 14 15 15 16 12 12 20 4 4 12 18 18 21 4 4 20 1 1 1 39 39 40 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 13 13 10 28 28 21 6 7 7 5 12 23 12 23 23 8 9 9 10 24 25 24 25 25 11 14 14 8 26 27 26 27 27 9 15 15 18 19 19 29 30 31 30 31 31 16 32 32 17 33 33 14 17 17 16 34 34 20 35 35 12 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.0762 107.8708 127.159 124.766 115.776 110.5684 112.3401 117.0367 124.6142 110.0518 125.3117 107.393 111.9068 106.2931 113.3546 110.1272 107.5472 122.1745 107.0557 130.7633 109.2311 111.3473 110.4475 109.4264 109.1409 107.2034 106.8801 133.3656 119.7541 109.8154 112.8563 107.4638 109.1356 110.1505 107.3679 108.133 130.1603 121.7062 122.7986 119.7921 117.3106 109.9672 111.6636 110.1132 108.7831 107.6739 108.5372 118.1213 120.1732 121.7045 117.9815 121.9403 120.0779 124.4835 113.9661 121.5503 120.8842 121.2409 117.8748 119.2151 119.7767 120.9943 124.3947 115.4801 120.1243 118.9394 121.0437 120.0136 123.0895 115.8618 121.0455 111.4455 111.4455 105.3406 109.2831 109.6183 109.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 22 22 16 16 16 11 11 13 13 5 5 13 13 5 5 5 11 11 11 10 10 10 28 28 28 6 6 6 28 28 28 21 21 19 19 2 2 2 7 7 7 2 2 6 6 3 3 5 5 23 23 5 5 5 9 9 9 5 5 8 8 7 7 7 24 24 24 25 25 25 7 7 14 14 7 7 11 11 2 2 9 9 6 6 19 19 6 6 18 18 9 9 32 32 11 11 33 33 1 1 14 14 12 12 35 35 18 18 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 16 16 22 22 22 5 5 5 5 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 19 19 21 21 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 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76.3413 -166.0205 -169.9852 -45.7883 71.8499 72.9898 -162.8132 -45.175 -0.2213 179.5464 179.6428 -0.5895 -179.8951 -0.2547 0.2837 179.9242 -179.7535 0.4289 0.5354 -179.2822 175.0779 -6.2669 -1.2981 177.357 -175.5855 4.7662 0.9045 -178.7438 179.9512 0.0465 0.3166 -179.5881 -0.1956 179.9425 179.6255 -0.2364 179.9926 -0.1409 -0.0933 179.7732 0.7188 -179.9383 -177.9195 1.4234 0.3682 179.6896 -178.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.794325 5.468218 7.258723 6.421031 9.645659 8.615419 10.501921 4.361584 4.174432 2.527477 0.000000 2.132267 6.415057 7.810311 10.773109 6.414973 7.761749 5.215105 5.457691 4.225380 6.873949 5.182809 8.480628 7.705962 2.862649 5.151573 2.773771 4.097166 8.001276 9.897616 9.065969 10.381483 1.108606 8.504718 4.803639 5.649042 6.938540 7.389763 8.777127 8.478559 8.119853 7.757920 2.372846 6.147948 4.499256 6.947196 10.451000 8.999268 11.254396 0.000000 2.132175 6.415071 7.740169 11.172912 6.410780 7.761355 5.213058 5.451667 4.223481 6.986810 5.181424 8.756990 7.685892 2.862303 5.147329 2.772153 4.093122 8.564180 10.133687 9.785174 10.995404 1.108488 8.327595 5.043854 5.306620 7.329143 7.437178 8.732274 8.522175 7.868961 7.898916 2.371225 6.141060 4.493561 7.600908 10.512208 9.905480 11.957689 1.808146 0.000000 2.048050 7.446189 9.194480 12.222657 7.646329 9.068210 6.527745 6.903610 5.367043 8.394796 6.098974 9.893348 8.615183 3.953814 5.728949 3.333147 4.429822 9.510692 11.289912 10.610514 11.896252 1.100302 9.680464 6.384617 6.927953 8.568950 8.913097 10.194107 9.512424 8.852081 8.612647 3.675478 6.601236 4.457559 8.482869 11.767501 10.576026 12.787260 1.805208 1.805247 0.000000 0.6026910 0.1532881 0.1400012 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= 248 248 248 248 248 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= 12706 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.42D-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= 246 246 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.228697675127 -935.333166900957 -0.104469225830 -935.456536680605 -0.123369779647 -935.459050770105 -0.002514089500 -935.517811835348 -0.058761065243 -935.520220599824 -0.002408764476 -935.520344570841 -0.000123971017 -935.520409210164 -0.000064639323 -935.520414098332 -0.000004888168 -935.520373315255 0.000040783077 -935.520378675951 -0.000005360695 -935.520377801704 0.000000874247 -935.520378843968 -0.000001042264 -935.520378869102 -0.000000025134 -935.520378869462 -0.000000000360 -935.520378869544 -0.000000000082 -935.520378869548 -0.000000000004 -935.520378870 17 9.314954219047e+02 -5.654525806760e+03 2.048661668632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14906344e-01 3.96814463e-01 5.62556661e-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 0.012108178 -0.002585681 0.002871246 -0.001427953 -0.006535127 0.001314135 0.008679936 0.002579884 0.008166717 -0.011525765 -0.002950470 -0.004180283 0.008588421 0.007914200 0.000886528 0.000196636 -0.004067014 -0.017691335 -0.005950860 -0.007454474 -0.002409694 0.001225439 0.012788564 -0.002424682 -0.006072763 -0.009890622 -0.004690548 -0.000722311 0.007431735 -0.004187301 -0.004027285 0.004275830 0.000679364 0.001332385 0.002815864 -0.012047422 -0.000831559 -0.000722409 -0.002441844 -0.008134814 0.007351105 -0.000694748 -0.021729205 -0.002688941 -0.007007874 0.008183790 -0.022298980 -0.002854520 0.008641365 0.008088828 0.004588688 0.008467389 0.002303501 0.007816987 -0.003738040 -0.001243813 0.000668859 -0.002049751 -0.001497798 0.007821951 -0.005919925 -0.002605494 0.001724253 0.008737472 -0.010669489 0.000029906 -0.001065580 -0.000392588 0.010832457 -0.001167735 0.001123065 0.001371984 -0.002377979 0.001522092 0.002153450 -0.000186336 -0.001255450 0.002665696 0.000223179 -0.004056212 0.000465464 -0.003272455 0.000855564 -0.003349941 0.002324152 0.001057515 0.000073794 -0.000349124 -0.001059641 -0.001288965 0.000786245 0.002155363 0.000895614 0.003937783 0.007024820 0.002815535 0.000023956 -0.006228353 -0.001716711 0.003080770 -0.001557610 0.000518244 0.002075695 -0.000818921 -0.000555697 0.001105301 -0.000042234 -0.001187380 0.000087755 -0.001279879 0.004725149 0.000335663 -0.000315056 0.000011501 -0.002847041 0.006619142 0.006726850 0.000120938 0.008903322 -0.003775186 0.003134031 0.007405861 0.002679758 0.022298980 0.005799698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -935.528474091964 -935.528501301362 -0.000027209398 -935.528479817101 0.000021484260 -935.528481975524 -0.000002158422 -935.528482797830 -0.000000822306 -935.528484606358 -0.000001808527 -935.528484768244 -0.000000161886 -935.528484768709 -0.000000000465 -935.528484768818 -0.000000000109 -935.528484768836 -0.000000000018 -935.528484769 10 9.308945226401e+02 -5.626531960974e+03 2.035037921833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 -18.779397 -14.042868 -14.004503 -13.992928 -9.954938 -9.949852 -9.942364 -9.941108 -9.940387 -9.938664 -9.930462 -9.929029 -9.926008 -9.925552 -9.925122 -9.922893 -9.902856 -9.899264 -9.898242 -9.895100 -9.893139 -9.892182 -0.953907 -0.900943 -0.869154 -0.837989 -0.764438 -0.742226 -0.731844 -0.711069 -0.683557 -0.678315 -0.665499 -0.647000 -0.612841 -0.597808 -0.578349 -0.564177 -0.554872 -0.529278 -0.522478 -0.487750 -0.478316 -0.469730 -0.457079 -0.446320 -0.437378 -0.421932 -0.420358 -0.414864 -0.409995 -0.402375 -0.398789 -0.392021 -0.386322 -0.377253 -0.370651 -0.364556 -0.359744 -0.355629 -0.353479 -0.347580 -0.339470 -0.332996 -0.326944 -0.314821 -0.306830 -0.299427 -0.293055 -0.270184 -0.263215 -0.247856 -0.242595 -0.233231 -0.207459 -0.179231 -0.173968 -0.165522 -0.067979 -0.057800 -0.038079 0.001699 0.030199 0.052816 0.062551 0.067542 0.076533 0.083555 0.089669 0.095249 0.098063 0.101217 0.113242 0.118927 0.122377 0.126649 0.130206 0.134104 0.138119 0.145016 0.149745 0.158933 0.160264 0.166370 0.172294 0.174492 0.175844 0.179644 0.189593 0.191717 0.193108 0.204178 0.209909 0.211427 0.216390 0.222070 0.226592 0.231126 0.238049 0.241205 0.251833 0.260406 0.270572 0.276395 0.281448 0.284976 0.291018 0.293973 0.303600 0.305543 0.308265 0.312248 0.320110 0.326602 0.329251 0.338701 0.346723 0.347951 0.357422 0.360814 0.363408 0.365974 0.374794 0.378874 0.382870 0.385911 0.392103 0.398393 0.401499 0.408974 0.411401 0.416552 0.423996 0.435276 0.438996 0.442724 0.457136 0.464643 0.468899 0.478661 0.486379 0.490495 0.508647 0.514333 0.531146 0.534406 0.543866 0.555146 0.561100 0.577747 0.588737 0.597256 0.603991 0.616902 0.623468 0.632174 0.637741 0.639134 0.645210 0.652865 0.665041 0.706124 0.712575 0.730088 0.735825 0.753639 0.769131 0.798869 0.802753 0.818683 0.833876 0.854442 0.864919 0.878116 0.883438 0.906802 0.922096 0.938605 0.949255 0.951228 0.959886 0.965657 0.978743 0.995237 1.004940 1.029712 1.037644 1.042628 1.056404 1.068251 1.080817 1.086914 1.094796 1.118733 1.126641 1.135368 1.153771 1.160558 1.174440 1.178621 1.196748 1.210961 1.226046 1.242402 1.268701 1.279145 1.334190 1.351259 1.372649 1.412739 1.453750 1.475185 1.496870 1.529459 1.587952 1.813417 22.309239 22.381585 22.510571 22.515882 22.521529 22.550971 22.569184 22.582289 22.595975 22.625874 22.650409 22.659062 22.690673 22.703917 22.722211 22.739261 22.781328 22.840361 31.510535 31.513702 31.568343 41.574435 29.116597 22.045263 22.046663 22.048750 15.957613 15.957007 15.958382 15.954434 15.955878 15.957341 15.953369 15.954184 15.954387 15.958929 15.952868 15.954941 15.954910 15.952241 15.956848 15.953629 15.954981 15.953049 2.533891 1.797423 1.818736 1.720342 1.574015 1.698020 1.577931 1.616180 1.562276 1.680794 1.631357 1.591476 1.678379 1.637586 1.517391 1.568666 1.569279 1.568903 1.520658 1.304659 1.261596 1.170146 1.618616 1.419111 1.360357 1.313680 1.297478 1.242466 1.242656 1.145445 1.246479 1.321298 1.248048 1.284144 1.324535 1.317815 1.227952 1.420797 1.333249 1.070590 1.495262 1.352404 1.285857 1.329180 1.477782 1.363572 1.583044 2.039634 1.323901 1.348785 1.365697 1.336399 1.857862 1.705563 1.464962 1.630676 1.609866 1.480153 1.487086 1.717387 1.584356 1.838453 1.619543 1.428331 1.282334 1.310336 1.212359 1.193094 1.094239 1.307746 1.314315 1.367346 1.525642 1.321173 1.351601 1.303716 1.336363 1.354162 1.334672 1.261271 1.552315 1.404361 1.443535 1.240711 1.324071 1.436824 1.526289 1.553790 1.536948 1.609528 1.162533 1.440954 1.575154 1.619858 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85936 0.94472 0.90379 1.06588 1.09167 1.27067 0.28920 0.27396 0.44047 1.15912 0.83105 0.81588 0.73647 0.98641 0.97958 1.13084 0.13387 0.09825 0.36022 1.15939 0.83095 0.83469 0.77829 1.01438 0.90327 1.11287 0.21647 0.11559 0.31995 1.15981 0.83030 0.89381 0.74561 1.11760 0.83483 0.95601 0.25043 0.24732 -0.03841 1.17429 0.81387 0.74848 0.36422 0.91187 0.81544 0.86104 -0.09757 -0.00674 0.21736 1.17430 0.81393 0.72076 0.70538 0.88889 0.80013 0.92718 0.08533 0.06550 0.19054 1.17424 0.81388 0.73641 0.43311 0.88557 0.89456 0.84832 -0.08217 -0.03094 0.20767 1.17424 0.81418 0.72255 0.64030 0.86987 0.88457 0.92786 0.08257 0.16604 0.18733 1.17429 0.81376 0.74505 0.47617 0.91416 0.89092 0.82329 -0.06512 -0.15306 0.17428 1.17433 0.81422 0.72909 0.65351 0.86255 0.91187 0.84966 0.10890 0.20085 0.16155 1.17427 0.81387 0.75362 0.33020 0.82042 0.93992 0.84948 0.00103 -0.04474 0.18321 1.17443 0.81390 0.75439 0.40537 0.89898 0.77464 0.90355 -0.10727 0.18232 -0.21915 1.17421 0.81439 0.73240 0.72181 0.92628 0.84432 0.93074 0.18970 0.13277 0.19435 1.17425 0.81399 0.73697 0.57704 0.89739 0.91962 0.83420 0.13910 0.20935 0.28505 1.17432 0.81410 0.74510 0.53532 0.90336 0.92145 0.80888 0.03538 0.16223 0.24256 1.17446 0.81398 0.77123 0.33079 0.76548 0.94284 0.82005 0.01137 -0.10938 0.16799 1.17434 0.81411 0.74641 0.56514 0.91849 0.89969 0.80754 0.09911 0.11543 0.22329 1.17441 0.81399 0.75729 0.54406 0.94066 0.75573 0.90947 0.13839 0.20321 0.05800 1.17440 0.81406 0.75889 0.56298 0.88196 0.77379 0.93209 0.17288 0.22347 0.21186 1.17440 0.81411 0.75619 0.52218 0.90478 0.77208 0.93471 -0.05666 0.21985 0.16340 1.17444 0.81420 0.76811 0.50540 0.93262 0.77654 0.86888 0.17385 0.21774 0.11074 1.17435 0.81432 0.74775 0.68403 0.94676 0.75402 0.93457 0.21512 0.08797 0.17784 0.51377 0.24477 0.51203 0.28431 0.51108 0.25885 0.51425 0.27602 0.51616 0.26054 0.50582 0.22274 0.51139 0.23666 0.51022 0.25064 0.51061 0.25333 0.51525 0.23754 0.51584 0.24966 0.51178 0.24211 0.51229 0.21729 0.51657 0.23618 0.51357 0.25453 0.51621 0.24009 0.51207 0.27188 0.51196 0.27042 0.51346 0.24525 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 -0.272055 -0.231682 -0.285861 0.002688 0.197737 -0.371931 0.119351 -0.469508 0.206269 -0.466528 0.178719 0.418839 -0.660957 -0.586962 -0.342700 0.311187 -0.363548 -0.295214 -0.506380 -0.205042 -0.342521 -0.536732 0.241461 0.203662 0.230072 0.209722 0.223303 0.271445 0.251954 0.239139 0.236054 0.247213 0.234501 0.246102 0.270416 0.247245 0.231897 0.243697 0.216043 0.217620 0.241288 0.00000 1.91031150e-02 4.35806761e-01 4.36886354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0486 1.1077 1.1105 1.5692 -144.9707 -118.4725 -124.1045 5.5889 1.1373 6.2856 -15.7881 10.7101 5.0780 5.5889 1.1373 6.2856 130.8445 -11.0495 9.2618 14.8793 73.4713 40.3934 -29.4837 -16.4063 -2.9988 26.9399 -8671.2785 -1607.7116 -822.1734 172.0626 -10.1234 -87.1498 -1.6264 -59.7676 -35.7115 -1540.3616 -1354.8172 -439.5858 -17.3325 -18.9003 54.0093 0 -935.5284848 9.582E-9 3.753E-5 -11.7380701,7.9626663,3.7754038,4.1552151,0.8455211,4.6731791 C01 [X(C18H19N3O1)] 0.0191031 0.4358068 0.4368864 @ -0.000023521 0.000045743 0.000010854 0.000053053 0.000025842 -0.000045876 -0.000063892 -0.000069179 0.000077882 0.000039478 0.000028648 -0.000054473 -0.000013859 -0.000060744 0.000005616 0.000019367 0.000179779 -0.000044329 -0.000061703 -0.000020537 0.000038686 0.000040027 -0.000010152 -0.000007538 0.000032762 0.000055611 -0.000027852 -0.000042376 -0.000033589 -0.000105273 -0.000033575 -0.000056785 -0.000013061 0.000042306 -0.000026789 0.000158786 -0.000001917 0.000023268 0.000029212 0.000028140 0.000008212 0.000011721 -0.000018539 0.000002692 0.000004123 -0.000017752 -0.000000156 -0.000018887 0.000060199 -0.000005448 0.000011623 0.000016853 0.000012557 -0.000099137 -0.000066527 -0.000029770 -0.000016873 -0.000066208 -0.000023100 0.000002779 0.000036124 0.000018748 0.000082024 -0.000022663 -0.000030715 -0.000021846 0.000011163 -0.000032404 -0.000015747 -0.000019692 0.000010215 0.000011080 0.000027688 -0.000005093 0.000001999 0.000008721 -0.000000470 0.000017593 0.000012482 0.000006725 0.000016261 0.000049687 -0.000002228 -0.000000621 -0.000014170 -0.000008110 -0.000001493 -0.000004156 0.000002615 0.000007919 -0.000010256 -0.000013283 -0.000000656 0.000000575 -0.000012996 -0.000007214 -0.000003667 0.000005096 -0.000002026 -0.000021005 0.000000507 -0.000009536 -0.000005886 0.000016454 0.000008367 -0.000004227 0.000006465 0.000008976 0.000007442 -0.000005269 -0.000002294 -0.000002787 -0.000001493 -0.000005719 0.000018230 -0.000002783 -0.000009762 0.000008769 -0.000008463 0.000005501 0.000005311 0.000010382 -0.000000788 274.21209999999985 AuxInfo=1/0/N:13,22,20,18,17,15,8,21,10,14,19,12,16,7,9,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s7;s7;s3s8;s2s9;s6;s2;s9;s11;s1s14;s15s16;s12;s4s12;s18;s4s20;s1;s6;s8;s8;s10;s10;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000218505 EM64L-G09RevD.01 29-Nov-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:13,22,20,18,17,15,8,21,10,14,19,12,16,7,9,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s7;s7;s3s8;s2s9;s6;s2;s9;s11;s1s14;s15s16;s12;s4s12;s18;s4s20;s1;s6;s8;s8;s10;s10;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9349.inp" -scrdir="/scratch/" chk=000218505-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218505 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| 0.000220 0.000057 0.064995 0.013711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.434439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.0709808024 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:13,22,20,18,17,15,8,21,10,14,19,12,16,7,9,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s7;s7;s3s8;s2s9;s6;s2;s9;s11;s1s14;s15s16;s12;s4s12;s18;s4s20;s1;s6;s8;s8;s10;s10;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599143 0.000000 7.886643 3.771614 0.000000 10.589046 5.418473 4.553436 0.000000 6.021438 1.407440 2.422397 4.973555 0.000000 7.508056 2.581433 1.498378 3.848538 1.507474 0.000000 5.110795 2.297209 2.792730 6.066055 1.396035 2.579589 0.000000 5.862772 3.734709 2.481075 6.419239 2.543203 3.071308 1.508631 0.000000 3.761124 2.303830 4.210103 7.047657 2.286217 3.751552 1.446756 2.686874 0.000000 7.308386 4.194045 1.484749 5.323591 2.808942 2.526751 2.491465 1.547190 3.893780 0.000000 4.207576 1.406244 4.642791 6.686728 2.274452 3.730392 2.317903 3.803766 1.438951 4.705694 0.000000 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4.953586 5.337871 5.999583 4.315819 5.684029 1.420213 4.194900 7.377065 6.835240 8.273393 8.043115 2.425107 0.000000 9.093152 4.791081 4.587588 2.445984 4.401149 3.878952 5.141244 5.535181 5.911278 4.712478 5.708458 2.442189 4.918971 7.051818 6.696001 7.847856 7.695535 1.411943 2.760385 0.000000 10.319214 5.566646 5.027480 1.367319 5.181083 4.326908 6.113853 6.471761 6.984472 5.455279 6.672697 2.789267 5.414248 8.220505 7.667145 9.023319 8.782246 2.434719 2.330221 1.414653 0.000000 1.460645 6.435152 8.095411 11.168598 6.569235 7.978528 5.430890 5.817200 4.299442 7.309433 5.122280 8.820295 7.658943 2.878898 4.911385 2.450701 3.722015 8.472992 10.217386 9.607948 10.875349 0.000000 8.050140 2.867545 2.100532 4.004415 2.158250 1.110579 3.336565 3.900664 4.364387 3.418197 4.127059 2.154825 3.037320 5.750816 5.363581 6.669352 6.511040 3.441579 2.646966 4.582163 4.763454 8.604813 0.000000 5.574665 4.415962 3.430752 7.039066 3.372929 4.003174 2.172777 1.108110 2.953788 2.182235 4.237760 4.776676 5.820364 3.286842 5.411089 4.677231 5.572530 4.625471 6.084593 5.824875 6.900129 5.332064 4.920782 0.000000 6.021890 4.282766 2.831698 7.172413 3.148876 3.614783 2.161556 1.108238 3.140883 2.178631 4.285090 4.842416 5.593404 3.683402 5.521766 5.045454 5.819192 5.198663 6.001052 6.529294 7.369557 5.870285 4.214586 1.783963 0.000000 7.472439 4.359920 2.177226 4.886304 3.095376 2.815221 2.870872 2.185018 4.145391 1.116934 4.877049 2.994423 5.407902 5.063553 6.222583 6.345880 6.840107 2.869858 4.099486 3.896819 4.768398 7.499605 3.853718 2.423767 3.082845 0.000000 8.018565 5.253902 2.099939 5.955425 3.857425 3.442430 3.442595 2.189111 4.802500 1.104842 5.722774 4.126172 6.339821 5.588876 7.102161 6.974698 7.628397 4.452948 5.007649 5.497777 6.135294 7.853233 4.192183 2.601116 2.427016 1.790237 0.000000 8.908086 4.610816 1.028694 4.190741 3.330744 2.094373 3.807983 3.386253 5.225358 2.103283 5.593083 2.668099 5.219285 6.417491 6.989131 7.643813 7.890987 3.642706 3.085556 4.619853 4.807378 9.095772 2.448067 4.244836 3.680218 2.590418 2.342396 0.000000 7.610081 2.110538 4.230487 4.111983 2.719103 2.739938 4.055517 5.237801 4.395007 5.123262 3.419180 2.744871 1.101227 5.748553 4.194151 6.212636 5.566921 3.388441 3.211252 4.257098 4.533443 8.520699 2.524178 6.032420 5.802129 5.168096 6.131514 4.692868 0.000000 6.893471 2.136265 5.042290 5.868330 3.182218 3.717507 4.251518 5.597307 4.172637 5.896397 2.982717 4.285830 1.107330 5.353901 3.386775 5.560470 4.737625 4.930951 4.862467 5.942488 6.321841 7.930235 3.317704 6.417350 5.920173 6.176457 6.879369 5.677006 1.795593 0.000000 6.611602 2.114902 5.485292 5.502019 3.369589 4.049711 4.363551 5.788359 4.109882 6.061200 2.784719 4.090105 1.104565 5.222746 2.984676 5.300422 4.363607 4.225625 4.786433 5.025372 5.585956 7.721554 4.060740 6.389742 6.393451 6.023655 7.142705 6.130609 1.780828 1.795536 0.000000 2.794609 4.491128 5.535175 8.860862 4.248247 5.547241 2.967661 3.238181 2.187421 4.736221 3.469236 6.457969 5.896240 1.094098 3.981791 2.192641 3.476095 6.240241 7.851839 7.478894 8.674539 2.582295 6.245212 2.853643 3.386980 5.001619 5.317078 6.525157 6.574566 6.284669 6.211252 0.000000 4.553569 2.902929 6.628625 7.796953 4.219332 5.481670 4.514301 6.001501 3.491739 6.850845 2.198423 5.958011 2.963647 3.982708 1.095107 3.456212 2.171444 5.920236 6.957474 6.897893 7.751838 5.865137 5.627014 6.383350 6.431282 6.944318 7.890763 7.505231 4.028660 3.064593 2.528301 5.076784 0.000000 2.534552 4.714776 7.974757 9.843055 5.681145 7.152332 5.338230 6.576334 3.921535 7.797812 3.422180 7.779284 5.291513 3.446213 2.182916 2.167855 1.094072 7.538094 8.976837 8.561993 9.639501 3.992669 7.487651 6.619436 6.878584 7.910357 8.719612 8.960912 6.346194 5.395911 4.960026 4.352730 2.521209 0.000000 7.000277 3.205280 3.509552 3.941227 2.694351 2.822547 3.106120 3.643513 3.795524 3.295703 3.835575 2.181820 3.909900 4.883705 4.937697 5.760486 5.787020 1.095893 3.425550 2.188190 3.437956 7.458423 3.806983 3.873177 4.695442 2.585690 4.283147 4.007597 3.674425 4.944290 4.135193 5.291794 5.395438 6.736395 0.000000 10.114674 4.696705 3.440523 2.088801 4.133430 2.766854 5.332325 5.686199 6.412099 4.668226 6.067827 2.189194 4.404197 7.816437 7.219121 8.718392 8.462840 3.431162 1.099300 3.859075 3.306751 10.687507 2.423166 6.556680 6.175521 4.689443 5.258438 3.046341 3.399406 4.842347 5.135622 8.294352 7.302049 9.394335 4.349937 0.000000 9.138662 5.387780 5.427758 3.423469 5.085263 4.781556 5.643941 6.016957 6.265643 5.312827 6.110920 3.444332 5.589586 7.260755 6.983354 7.984368 7.864350 2.187815 3.854456 1.094815 2.179284 9.623425 5.565158 6.120928 7.073944 4.368797 6.074391 5.521488 5.056383 6.663042 5.530538 7.653998 7.201878 8.674560 2.540971 4.952611 0.000000 11.225560 6.584852 6.078649 2.092311 6.258981 5.420982 7.166912 7.498581 7.996782 6.454107 7.658567 3.884616 6.354532 9.196123 8.583893 9.957766 9.686720 3.438081 3.305975 2.191176 1.095888 11.787722 5.826326 7.864540 8.415296 5.704025 7.075766 5.794325 5.468219 7.258723 6.421031 9.645659 8.615419 10.501921 4.361584 4.174432 2.527477 0.000000 2.132266 6.415057 7.810310 10.773108 6.414973 7.761748 5.215105 5.457691 4.225379 6.873949 5.182807 8.480628 7.705962 2.862648 5.151573 2.773770 4.097166 8.001275 9.897616 9.065968 10.381482 1.108606 8.504717 4.803638 5.649041 6.938541 7.389763 8.777127 8.478559 8.119853 7.757919 2.372846 6.147947 4.499256 6.947195 10.450999 8.999267 11.254396 0.000000 2.132174 6.415072 7.740169 11.172913 6.410781 7.761355 5.213059 5.451667 4.223481 6.986810 5.181423 8.756991 7.685892 2.862303 5.147329 2.772153 4.093121 8.564181 10.133688 9.785174 10.995405 1.108488 8.327595 5.043854 5.306620 7.329144 7.437178 8.732274 8.522175 7.868961 7.898916 2.371225 6.141059 4.493561 7.600908 10.512208 9.905480 11.957690 1.808147 0.000000 2.048049 7.446189 9.194479 12.222657 7.646329 9.068210 6.527745 6.903610 5.367042 8.394795 6.098973 9.893348 8.615183 3.953813 5.728949 3.333146 4.429821 9.510691 11.289912 10.610513 11.896252 1.100301 9.680463 6.384616 6.927952 8.568950 8.913097 10.194106 9.512423 8.852080 8.612647 3.675478 6.601235 4.457558 8.482868 11.767500 10.576025 12.787259 1.805208 1.805247 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:13,22,20,18,17,15,8,21,10,14,19,12,16,7,9,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:41ONNN2C3CC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s7;s7;s3s8;s2s9;s6;s2;s9;s11;s1s14;s15s16;s12;s4s12;s18;s4s20;s1;s6;s8;s8;s10;s10;s3;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026910 0.1532881 0.1400012 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= 12706 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.42D-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= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -935.252732575247 -935.351386383018 -0.098653807771 -935.468690409011 -0.117304025993 -935.471812100472 -0.003121691461 -935.525719882190 -0.053907781718 -935.528491002420 -0.002771120231 -935.528614085702 -0.000123083282 -935.528670289089 -0.000056203387 -935.528675422048 -0.000005132959 -935.528491783188 0.000183638860 -935.528497329425 -0.000005546238 -935.528496453878 0.000000875548 -935.528497518999 -0.000001065121 -935.528497536809 -0.000000017811 -935.528497537439 -0.000000000629 -935.528497537466 -0.000000000027 -935.528497537481 -0.000000000015 -935.528497537 17 9.308944555327e+02 -5.626531908118e+03 2.035037974245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 6.27D+02 1.46D+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= 1.93D+02 1.92D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+00 7.57D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.95D-04 1.49D-03. 87 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.04D-07 2.37D-05. 10 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D-11 2.23D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.91D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.370 10.964 196.539 13.816 0.116 159.949 539.793 23.964 374.975 56.857 -1.968 313.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5961S 2017-11-29T03:41:21.000+01:00 -18.77939 -14.04286 -14.00450 -13.99293 -9.95494 -9.94985 -9.94237 -9.94111 -9.94038 -9.93867 -9.93047 -9.92903 -9.92601 -9.92555 -9.92512 -9.92289 -9.90286 -9.89926 -9.89824 -9.89510 -9.89314 -9.89219 -0.95391 -0.90094 -0.86915 -0.83799 -0.76444 -0.74222 -0.73184 -0.71106 -0.68356 -0.67831 -0.66550 -0.64700 -0.61284 -0.59781 -0.57835 -0.56417 -0.55487 -0.52928 -0.52248 -0.48775 -0.47832 -0.46973 -0.45708 -0.44632 -0.43738 -0.42193 -0.42036 -0.41486 -0.40999 -0.40238 -0.39879 -0.39202 -0.38632 -0.37725 -0.37065 -0.36455 -0.35974 -0.35563 -0.35348 -0.34758 -0.33947 -0.33299 -0.32694 -0.31482 -0.30683 -0.29943 -0.29305 -0.27018 -0.26321 -0.24785 -0.24259 -0.23323 -0.20746 -0.17924 -0.17397 -0.16552 -0.06797 -0.05780 -0.03808 0.00170 0.03020 0.05282 0.06255 0.06755 0.07653 0.08357 0.08967 0.09525 0.09804 0.10122 0.11324 0.11894 0.12238 0.12665 0.13020 0.13411 0.13812 0.14502 0.14975 0.15895 0.16027 0.16638 0.17230 0.17450 0.17585 0.17963 0.18959 0.19173 0.19311 0.20418 0.20990 0.21143 0.21639 0.22207 0.22661 0.23112 0.23806 0.24121 0.25185 0.26040 0.27057 0.27640 0.28147 0.28499 0.29101 0.29397 0.30363 0.30555 0.30826 0.31223 0.32009 0.32661 0.32923 0.33871 0.34672 0.34796 0.35744 0.36082 0.36341 0.36598 0.37480 0.37885 0.38289 0.38590 0.39211 0.39841 0.40152 0.40898 0.41139 0.41656 0.42403 0.43529 0.43903 0.44274 0.45711 0.46466 0.46889 0.47866 0.48640 0.49049 0.50869 0.51434 0.53115 0.53444 0.54386 0.55510 0.56108 0.57774 0.58876 0.59726 0.60400 0.61689 0.62348 0.63218 0.63772 0.63918 0.64519 0.65289 0.66500 0.70614 0.71256 0.73009 0.73580 0.75361 0.76912 0.79889 0.80274 0.81864 0.83388 0.85444 0.86493 0.87810 0.88344 0.90679 0.92209 0.93861 0.94924 0.95123 0.95988 0.96566 0.97874 0.99524 1.00492 1.02970 1.03764 1.04262 1.05642 1.06825 1.08082 1.08691 1.09483 1.11873 1.12662 1.13538 1.15376 1.16056 1.17443 1.17859 1.19674 1.21098 1.22605 1.24242 1.26872 1.27914 1.33419 1.35124 1.37265 1.41277 1.45377 1.47520 1.49690 1.52948 1.58795 1.81343 22.30924 22.38159 22.51057 22.51588 22.52153 22.55097 22.56919 22.58229 22.59597 22.62587 22.65041 22.65906 22.69067 22.70392 22.72222 22.73926 22.78132 22.84036 31.51053 31.51371 31.56835 41.57444 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 -0.272068 -0.231705 -0.285663 0.002667 0.197774 -0.372247 0.119454 -0.469565 0.206084 -0.466588 0.178656 0.418823 -0.660991 -0.587030 -0.342603 0.311248 -0.363434 -0.294943 -0.506394 -0.205032 -0.342451 -0.536695 0.241502 0.203681 0.230092 0.209758 0.223294 0.271442 0.251967 0.239167 0.236065 0.247229 0.234462 0.246058 0.270268 0.247250 0.231845 0.243695 0.216029 0.217611 0.241286 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 -0.272068 -0.231705 -0.014221 0.002667 0.197774 -0.130745 0.119454 -0.035792 0.206084 -0.033536 0.178656 0.418823 0.066209 -0.339802 -0.108141 0.311248 -0.117376 -0.024674 -0.259144 0.026813 -0.098756 0.138231 0.00000 3.05126838e-02 4.76140625e-01 3.91951945e-01 3.11369914e+02 1.09638185e+01 1.96539271e+02 1.38158309e+01 1.16498903e-01 1.59949261e+02 -6.1136 -0.0006 -0.0004 0.0002 4.1182 7.2846 29.3117 42.1105 46.1443 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 29.2295 42.0774 46.1128 56.7394 75.3191 106.0651 126.3327 131.9908 137.1444 175.2812 208.2443 218.2105 244.2585 253.5615 256.1006 270.1497 304.8152 337.9267 371.8204 391.3001 401.1889 433.7608 452.1315 464.5124 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