Gaussian 09 GINC-KIMIK2028 CBGUSER 000264732 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20763.inp" -scrdir="/scratch/" chk=000264732.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264732 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 23 24 24 24 14 23 13 14 22 24 6 7 8 14 9 25 26 10 12 13 27 28 11 29 30 11 16 15 13 31 17 19 18 32 18 20 33 21 34 22 35 22 36 37 38 39 40 41 42 1.3815 1.453 1.2032 1.2042 1.3748 1.4481 1.5345 1.5408 1.5451 1.5304 1.5349 1.1097 1.109 1.4565 1.346 1.5355 1.1048 1.1049 1.5075 1.1151 1.1113 1.3891 1.4324 1.4384 1.4849 1.0776 1.4262 1.4297 1.3662 1.0918 1.4344 1.4193 1.0893 1.3734 1.0921 1.385 1.0881 1.4255 1.0853 1.0946 1.0949 1.0946 1.0935 1.0935 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 14 22 6 6 6 7 7 8 5 5 5 9 9 25 5 5 10 5 5 5 13 13 27 6 6 6 11 11 29 7 7 11 9 9 10 7 7 13 2 2 8 1 1 3 11 11 17 10 10 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 4 4 20 1 1 1 37 37 38 4 4 4 40 40 41 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 8 14 8 14 14 9 25 26 25 26 26 10 12 12 13 27 28 27 28 28 11 29 30 29 30 30 11 16 16 10 15 15 13 31 31 8 12 12 3 5 5 17 19 19 18 32 32 18 20 20 17 33 33 21 34 34 22 35 35 22 36 36 20 21 21 37 38 39 38 39 39 40 41 42 41 42 42 116.4482 118.3283 107.5726 114.8279 111.1955 104.2465 110.3023 108.4461 110.9668 110.0639 109.3846 109.9005 110.0125 106.4075 117.8373 111.6172 130.3497 105.2142 112.4204 113.5304 110.1115 110.922 104.7454 115.0663 109.1779 108.4303 107.9338 110.1593 105.6588 120.3299 119.2998 120.3648 121.2797 118.929 119.7728 111.0439 128.5199 120.4211 124.6006 128.0591 107.3262 121.5019 108.8676 129.6153 119.2433 122.5258 118.2308 120.7706 118.3521 120.8739 119.4312 120.0481 120.5205 120.4093 121.0751 118.5153 121.8888 118.917 119.194 119.4142 120.3816 120.2042 118.7181 120.7797 120.5022 113.6886 124.6114 121.6999 102.6335 109.9559 109.226 112.1578 111.984 110.5791 110.4133 110.415 101.59 112.1916 110.8724 110.8793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 23 23 14 14 14 24 24 22 22 22 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 12 12 5 5 10 10 5 5 27 27 28 28 6 6 29 29 30 30 7 7 16 16 7 7 11 11 9 9 10 10 7 7 31 31 11 11 19 19 11 11 17 17 10 10 32 32 15 15 20 20 15 15 18 18 15 15 34 34 17 17 35 35 19 19 36 36 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 14 14 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 5 37 38 39 20 21 40 41 42 9 25 26 9 25 26 9 25 26 10 12 10 12 10 12 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 11 29 30 11 29 30 11 29 30 11 16 11 16 13 31 13 31 2 12 2 12 2 12 10 15 10 15 10 15 9 15 9 15 18 32 18 32 17 19 17 19 2 8 2 8 18 20 18 20 21 34 21 34 17 33 17 33 16 33 16 33 22 35 22 35 22 36 22 36 4 21 4 21 4 20 4 20 -1.1577 177.5537 174.5423 55.0313 -66.4803 -179.8263 0.2613 62.2295 -62.419 179.9009 -57.7056 -179.5783 63.8513 -173.2334 64.8939 -51.6766 63.1699 -58.7028 -175.2732 47.4311 -128.0107 169.7637 -5.6781 -74.0041 110.5541 124.6894 4.8427 -113.8406 7.258 -112.5888 128.728 -110.2622 129.891 11.2078 46.8373 -134.589 166.0947 -15.3316 -80.3267 98.247 43.984 -77.5216 167.8254 165.952 44.4464 -70.2065 -77.2042 161.2902 46.6373 -20.5818 160.267 153.8549 -25.2962 1.5023 -179.9315 -173.2068 5.3594 174.5769 -6.6965 -64.0571 114.6695 51.4215 -129.8519 -15.8092 165.7641 106.3689 -72.0578 -138.732 42.8413 3.4977 -178.0886 -177.3602 1.0534 178.5633 -2.1051 -0.5875 178.7441 177.6912 -2.1946 -0.7597 179.3544 -177.9322 3.399 3.3686 -175.3001 0.0029 -179.8761 179.8937 0.0147 179.8278 -0.3223 -0.0592 179.7907 -0.1858 179.5925 -179.5004 0.2778 0.4675 -179.3164 -179.6542 0.562 0.0675 179.9799 -179.8101 0.1023 0.0204 -179.9969 -179.8291 0.1537 179.9753 -0.1094 0.0627 179.978 179.9717 0.066 -0.0111 -179.9168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 83994 LenC2= 13852 LenP2D= 43988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00180 0.00535 0.00594 0.00923 0.01054 0.01086 0.01336 0.01512 0.01622 0.01679 0.01724 0.01730 0.01922 0.01928 0.01940 0.01947 0.02010 0.02024 0.02039 0.02056 0.02063 0.02117 0.02197 0.02220 0.02599 0.03188 0.03548 0.04195 0.04401 0.04600 0.04888 0.05471 0.05689 0.06028 0.07826 0.07936 0.08151 0.08451 0.09364 0.09677 0.09972 0.10167 0.10579 0.10619 0.11347 0.13750 0.15129 0.15940 0.15968 0.15996 0.15997 0.16000 0.16005 0.16009 0.16047 0.16107 0.16126 0.16555 0.16664 0.19871 0.22127 0.22569 0.22877 0.23510 0.23716 0.24375 0.24576 0.24817 0.24920 0.24983 0.25026 0.25348 0.26425 0.26766 0.27391 0.27678 0.28315 0.28402 0.29048 0.31058 0.31722 0.32066 0.32452 0.32636 0.32709 0.32991 0.33213 0.33255 0.33836 0.34241 0.34270 0.34308 0.34412 0.34418 0.34607 0.34692 0.34946 0.35037 0.35628 0.36145 0.36518 0.37024 0.37797 0.38499 0.39314 0.39549 0.40471 0.41674 0.42296 0.42436 0.44252 0.47207 0.49067 0.49897 0.50685 0.53096 0.54990 0.85279 1.02882 RFO step: Lambda=-1.64520664D-08. 1 2 0.00120149 0.00000066 0.00000041 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.64801 2.80476 2.38635 2.36065 2.64759 2.77031 2.92556 2.90201 2.95176 2.91518 2.92205 2.08436 2.09272 2.76536 2.59844 2.92336 2.09098 2.08391 2.88910 2.09830 2.09070 2.67679 2.72423 2.72774 2.78560 2.06364 2.74517 2.70885 2.61738 2.06871 2.71848 2.68924 2.07065 2.64086 2.06773 2.64923 2.06856 2.70580 2.06745 2.07665 2.08419 2.08409 2.09222 2.09222 2.07801 2.01259 2.06112 1.88083 2.01491 1.94730 1.81440 1.91463 1.88593 1.93256 1.92870 1.88031 1.91660 1.91825 1.88654 2.07558 1.94635 2.26009 1.83240 1.93133 1.99402 1.90310 1.93407 1.86826 1.99891 1.90163 1.89436 1.90167 1.91409 1.84710 2.09355 2.09549 2.09414 2.11174 2.08863 2.08277 1.93575 2.21846 2.12754 2.18084 2.22419 1.87718 2.13771 1.93345 2.21071 2.09385 2.13971 2.04961 2.11742 2.07136 2.09409 2.07589 2.09510 2.11219 2.10209 2.10534 2.07568 2.12973 2.08827 2.06513 2.10784 2.10018 2.07517 2.08983 2.08653 2.10683 2.02357 2.16539 2.09423 1.82871 1.92431 1.92299 1.94289 1.94151 1.90278 1.94453 1.94414 1.83173 1.91561 1.91284 1.91320 -0.02064 3.06935 -3.13387 1.05708 -1.04395 3.13990 -0.00298 1.07570 -1.06977 -3.13874 -1.02653 3.12907 1.07161 -3.04506 1.11054 -0.94691 1.07630 -1.05127 -3.10873 0.79610 -2.29862 2.94271 -0.15201 -1.32716 1.86130 2.23330 0.18242 -1.92749 0.17729 -1.87360 2.29968 -1.85621 2.37609 0.26619 0.76156 -2.43430 2.84447 -0.35139 -1.47141 1.61591 0.78252 -1.35196 2.92764 2.91718 0.78270 -1.22089 -1.29283 2.85587 0.85229 -0.27167 2.87437 2.81341 -0.32374 0.05926 -3.13949 -3.02916 0.05527 3.03436 -0.15162 -1.17882 1.91839 0.87323 -2.31275 -0.24158 2.88973 1.89288 -1.25900 -2.37601 0.75530 -0.02851 3.12333 3.10864 -0.02271 -3.13469 -0.02042 0.01135 3.12562 -3.11135 0.03695 0.02013 -3.11476 -3.12553 0.06188 0.06975 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0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00013 0.00013 -0.00012 0.00007 0.00005 -0.00002 0.00018 -0.00017 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00006 -0.00020 0.00066 0.00067 0.00068 0.00015 0.00007 0.00000 -0.00005 -0.00002 -0.00018 -0.00018 -0.00009 0.00009 0.00009 0.00018 0.00002 0.00002 0.00011 0.00072 0.00078 0.00045 0.00051 0.00042 0.00048 -0.00106 -0.00144 -0.00137 -0.00072 -0.00110 -0.00103 -0.00081 -0.00120 -0.00113 -0.00185 -0.00200 -0.00184 -0.00198 -0.00186 -0.00200 -0.00051 -0.00065 -0.00062 -0.00053 -0.00067 -0.00064 -0.00052 -0.00067 -0.00064 -0.00053 -0.00065 -0.00061 -0.00073 -0.00006 -0.00013 0.00001 -0.00006 0.00061 0.00070 0.00089 0.00097 0.00083 0.00091 0.00080 0.00079 0.00089 0.00088 0.00083 0.00082 -0.00029 -0.00028 -0.00017 -0.00016 0.00024 0.00019 0.00012 0.00007 0.00006 0.00015 0.00005 0.00014 -0.00033 -0.00041 -0.00026 -0.00034 0.00011 0.00007 0.00002 -0.00002 -0.00007 -0.00010 0.00001 -0.00002 0.00004 -0.00002 0.00009 0.00003 -0.00015 -0.00009 -0.00011 -0.00006 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00005 0.00003 0.00008 -0.00007 0.00001 -0.00006 0.00002 0.00008 -0.00001 0.00003 -0.00006 2.64789 2.80484 2.38636 2.36063 2.64758 2.77030 2.92564 2.90204 2.95187 2.91505 2.92202 2.08436 2.09272 2.76533 2.59845 2.92334 2.09094 2.08395 2.88913 2.09828 2.09072 2.67678 2.72424 2.72777 2.78552 2.06364 2.74518 2.70886 2.61738 2.06872 2.71848 2.68924 2.07065 2.64086 2.06773 2.64924 2.06855 2.70579 2.06745 2.07664 2.08417 2.08407 2.09221 2.09221 2.07802 2.01261 2.06112 1.88063 2.01479 1.94758 1.81435 1.91476 1.88588 1.93260 1.92866 1.88027 1.91661 1.91832 1.88651 2.07550 1.94643 2.26009 1.83247 1.93143 1.99392 1.90336 1.93382 1.86820 1.99898 1.90161 1.89437 1.90175 1.91396 1.84708 2.09350 2.09554 2.09413 2.11176 2.08861 2.08278 1.93574 2.21834 2.12767 2.18072 2.22426 1.87724 2.13769 1.93363 2.21054 2.09385 2.13969 2.04963 2.11742 2.07138 2.09406 2.07588 2.09509 2.11220 2.10210 2.10532 2.07569 2.12973 2.08822 2.06518 2.10781 2.10023 2.07514 2.08980 2.08656 2.10682 2.02355 2.16536 2.09428 1.82868 1.92425 1.92296 1.94292 1.94155 1.90281 1.94453 1.94414 1.83172 1.91564 1.91283 1.91318 -0.02070 3.06915 -3.13321 1.05775 -1.04327 3.14005 -0.00291 1.07570 -1.06982 -3.13876 -1.02671 3.12889 1.07152 -3.04497 1.11063 -0.94674 1.07633 -1.05126 -3.10863 0.79682 -2.29784 2.94316 -0.15150 -1.32674 1.86179 2.23225 0.18097 -1.92886 0.17657 -1.87470 2.29865 -1.85702 2.37489 0.26506 0.75971 -2.43630 2.84264 -0.35337 -1.47327 1.61391 0.78201 -1.35261 2.92702 2.91665 0.78203 -1.22153 -1.29335 2.85521 0.85165 -0.27220 2.87372 2.81281 -0.32446 0.05920 -3.13962 -3.02915 0.05521 3.03497 -0.15093 -1.17793 1.91936 0.87406 -2.31183 -0.24079 2.89051 1.89377 -1.25812 -2.37518 0.75612 -0.02880 3.12305 3.10846 -0.02287 -3.13446 -0.02023 0.01146 3.12569 -3.11129 0.03709 0.02018 -3.11462 -3.12587 0.06147 0.06950 -3.02636 -0.00595 3.13971 3.12920 -0.00833 3.13925 0.00926 0.00429 -3.12571 0.00310 3.13117 -3.11077 0.01730 -0.00571 -3.13400 3.13178 0.00349 0.00465 -3.13842 -3.13279 0.00732 0.00352 -3.13667 3.13366 -0.00653 -3.13957 0.00333 0.00348 -3.13680 3.13557 -0.00744 -0.00744 3.13273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.008094 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.352320e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 23 24 24 24 14 23 13 14 22 24 6 7 8 14 9 25 26 10 12 13 27 28 11 29 30 11 16 15 13 31 17 19 18 32 18 20 33 21 34 22 35 22 36 37 38 39 40 41 42 1.4013 1.4842 1.2628 1.2492 1.401 1.466 1.5481 1.5357 1.562 1.5426 1.5463 1.103 1.1074 1.4634 1.375 1.547 1.1065 1.1028 1.5288 1.1104 1.1064 1.4165 1.4416 1.4435 1.4741 1.092 1.4527 1.4335 1.3851 1.0947 1.4386 1.4231 1.0957 1.3975 1.0942 1.4019 1.0946 1.4318 1.094 1.0989 1.1029 1.1029 1.1072 1.1072 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 14 22 6 6 6 7 7 8 5 5 5 9 9 25 5 5 10 5 5 5 13 13 27 6 6 6 11 11 29 7 7 11 9 9 10 7 7 13 2 2 8 1 1 3 11 11 17 10 10 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 4 4 20 1 1 1 37 37 38 4 4 4 40 40 41 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 8 14 8 14 14 9 25 26 25 26 26 10 12 12 13 27 28 27 28 28 11 29 30 29 30 30 11 16 16 10 15 15 13 31 31 8 12 12 3 5 5 17 19 19 18 32 32 18 20 20 17 33 33 21 34 34 22 35 35 22 36 36 20 21 21 37 38 39 38 39 39 40 41 42 41 42 42 115.313 118.0936 107.7634 115.4458 111.5723 103.9577 109.7001 108.0556 110.7275 110.5063 107.7339 109.813 109.9076 108.0909 118.922 111.5178 129.4938 104.9888 110.6573 114.2491 109.0397 110.8139 107.0433 114.5289 108.9555 108.5386 108.9578 109.6696 105.8309 119.9516 120.0626 119.9854 120.9936 119.6699 119.3339 110.9101 127.1086 121.8991 124.9531 127.4367 107.5546 122.4819 110.7785 126.6645 119.9689 122.5963 117.4338 121.319 118.6801 119.9823 118.9399 120.0404 121.0193 120.4406 120.6274 118.9276 122.0244 119.6489 118.3234 120.7701 120.3314 118.8985 119.7386 119.5491 120.7123 115.9418 124.0678 119.9904 104.7772 110.2546 110.1793 111.3196 111.2402 109.021 111.4132 111.3912 104.9505 109.7561 109.5979 109.6182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 23 23 14 14 14 24 24 22 22 22 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 12 12 5 5 10 10 5 5 27 27 28 28 6 6 29 29 30 30 7 7 16 16 7 7 11 11 9 9 10 10 7 7 31 31 11 11 19 19 11 11 17 17 10 10 32 32 15 15 20 20 15 15 18 18 15 15 34 34 17 17 35 35 19 19 36 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 14 14 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 5 37 38 39 20 21 40 41 42 9 25 26 9 25 26 9 25 26 10 12 10 12 10 12 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 11 29 30 11 29 30 11 29 30 11 16 11 16 13 31 13 31 2 12 2 12 2 12 10 15 10 15 10 15 9 15 9 15 18 32 18 32 17 19 17 19 2 8 2 8 18 20 18 20 21 34 21 34 17 33 17 33 16 33 16 33 22 35 22 35 22 36 22 36 4 21 4 21 4 20 4 -1.1829 175.8607 -179.5574 60.5662 -59.8138 179.903 -0.1706 61.633 -61.2932 -179.8365 -58.8161 179.2826 61.3989 -174.4692 63.6295 -54.2542 61.6676 -60.2336 -178.1173 45.6134 -131.7011 168.605 -8.7095 -76.0406 106.6449 127.9588 10.4516 -110.437 10.1579 -107.3493 131.7621 -106.3529 136.1399 15.2513 43.6341 -139.4751 162.9763 -20.1329 -84.3058 92.5849 44.8351 -77.4617 167.7413 167.1421 44.8452 -69.9518 -74.0736 163.6295 48.8325 -15.5654 164.6894 161.1965 -18.5487 3.3955 -179.8797 -173.5582 3.1666 173.8558 -8.6874 -67.5413 109.9155 50.0325 -132.5107 -13.8417 165.5691 108.4539 -72.1353 -136.1353 43.2755 -1.6337 178.9536 178.1117 -1.301 -179.6048 -1.1698 0.6501 179.0851 -178.2671 2.1168 1.1535 -178.4626 -179.0798 3.5455 3.9966 -173.3782 -0.3468 179.8881 179.2888 -0.4763 179.87 0.5363 0.2448 -179.0889 0.1756 179.4039 -178.2393 0.989 -0.3184 -179.5597 179.4444 0.203 0.2661 -179.8178 -179.494 0.4221 0.2015 -179.7206 179.5436 -0.3784 -179.8799 0.1905 0.2028 -179.7268 179.6508 -0.4257 -0.4281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295887 0.000000 2.257671 4.851635 0.000000 9.279203 11.226943 8.615648 0.000000 2.370223 3.609813 2.478376 8.521073 0.000000 2.758227 4.748840 3.593165 7.983354 1.534548 0.000000 3.711248 3.492586 2.896219 7.826675 1.540785 2.481241 0.000000 3.048732 2.429760 3.341724 9.975058 1.545147 2.594908 2.435831 0.000000 3.339818 5.935856 3.791365 6.531275 2.529080 1.534865 2.908501 3.934383 0.000000 4.331407 4.886035 3.377240 6.382952 2.567361 2.907723 1.456513 3.803184 2.525197 0.000000 4.204684 5.901189 3.797928 5.621671 2.918044 2.566909 2.468653 4.362452 1.507521 1.389060 0.000000 4.577376 2.419785 3.643962 8.841425 2.390353 3.494341 1.345997 2.433208 4.184003 2.543962 3.724942 0.000000 4.337338 1.203230 3.885855 10.127189 2.447536 3.633816 2.334915 1.535483 4.753796 3.764632 4.723886 1.484853 0.000000 1.381475 4.471274 1.204196 8.674013 1.530391 2.528856 2.520406 2.495196 3.032864 3.205188 3.427601 3.388214 3.421854 0.000000 5.387050 7.239635 4.878623 4.184824 4.347391 3.879909 3.786232 5.799679 2.537593 2.445954 1.438383 4.955762 6.084985 4.687300 0.000000 5.570089 5.483070 4.180818 6.019835 3.859795 4.335545 2.493053 4.923799 3.841223 1.432427 2.448053 3.077396 4.516083 4.337268 2.827523 0.000000 6.417865 7.640797 5.458747 3.628582 5.204989 5.029855 4.281151 6.576253 3.843803 2.825159 2.471269 5.236360 6.562581 5.515098 1.426167 2.430684 0.000000 6.472120 6.837961 5.135697 4.787363 4.982679 5.193080 3.749935 6.178841 4.340591 2.433292 2.833706 4.427844 5.863148 5.344435 2.470235 1.366239 1.434444 0.000000 5.890206 8.389062 5.786183 3.697553 5.241704 4.440298 4.982967 6.713818 2.938920 3.768958 2.514811 6.213333 7.213464 5.489128 1.429668 4.256290 2.450886 3.765051 0.000000 7.649043 9.040646 6.715100 2.310455 6.589468 6.307579 5.700375 7.983271 5.002127 4.244486 3.772468 6.630339 7.975134 6.825129 2.464876 3.724095 1.419334 2.477911 2.813305 0.000000 7.175436 9.645806 6.951945 2.479572 6.582165 5.811526 6.212669 8.059119 4.311749 4.896320 3.772990 7.394604 8.483448 6.768922 2.450418 5.088074 2.831234 4.265618 1.373362 2.454634 0.000000 7.958029 9.923730 7.347093 1.374758 7.153612 6.613925 6.500184 8.610224 5.170023 5.070538 4.251909 7.558759 8.805976 7.343370 2.813802 4.852117 2.421500 3.736562 2.408224 1.385016 1.425499 0.000000 1.453040 6.392604 2.672080 9.832213 3.731288 4.153229 4.918757 4.330302 4.466690 5.406133 5.242141 5.758578 5.522637 2.409956 6.244297 6.502287 7.208719 7.299934 6.636945 8.334058 7.810437 8.582217 0.000000 9.939300 12.295699 9.526911 1.448077 9.387758 8.678283 8.864005 10.865338 7.182885 7.457356 6.516611 9.955380 11.164300 9.503912 5.098516 7.271891 4.842802 6.111578 4.244637 3.650001 2.873396 2.424089 10.427977 0.000000 2.423248 5.244491 3.939133 8.684800 2.180488 1.109652 3.460116 2.896006 2.178672 3.959804 3.496664 4.383510 4.225979 2.769641 4.704798 5.391972 5.951758 6.216982 5.029711 7.167286 6.384407 7.332948 3.746915 9.251636 0.000000 3.772693 4.601865 4.518832 8.213121 2.171255 1.108981 2.739367 2.784115 2.179604 3.206738 2.972942 3.483674 3.591032 3.483837 4.205276 4.540783 5.282531 5.400880 4.770641 6.539871 6.098007 6.864660 5.199147 8.914677 1.776616 0.000000 3.563368 2.812669 4.318424 10.365094 2.215921 2.639085 3.153946 1.104824 4.143218 4.415374 4.786301 3.141869 2.178297 3.325465 6.202474 5.607810 7.087724 6.807030 6.984770 8.467389 8.342711 8.996884 4.900103 11.177568 2.737905 2.498154 0.000000 2.806017 2.756910 3.258276 10.729348 2.229675 3.320616 3.277913 1.104897 4.620291 4.616179 5.144179 3.252198 2.188646 2.520305 6.568832 5.701534 7.359785 6.957720 7.437197 8.758303 8.784793 9.366482 3.849735 11.596437 3.339557 3.698475 1.750097 0.000000 2.884885 6.509996 3.484636 6.614848 2.917919 2.173411 3.520033 4.360161 1.115093 3.140136 2.133375 4.836432 5.325150 2.839374 2.893610 4.369490 4.192916 4.780045 3.061830 5.243827 4.359461 5.294396 3.737560 7.175297 2.412925 3.078240 4.675922 4.820330 0.000000 4.196441 6.709310 4.888692 6.320482 3.471203 2.160873 3.825759 4.728367 1.111318 3.343741 2.159257 5.022500 5.566190 4.083382 2.726927 4.549587 4.113601 4.848371 2.669290 5.081987 3.971927 5.010962 5.289031 6.808219 2.565260 2.412937 4.719569 5.459561 1.774095 0.000000 5.608855 2.772869 4.442018 8.924003 3.443682 4.458452 2.186228 3.451991 4.989883 2.973521 4.279183 1.077608 2.233034 4.362705 5.324106 3.014259 5.333834 4.309154 6.664211 6.656848 7.735554 7.715141 6.734908 10.126221 5.402871 4.342078 4.090348 4.224124 5.686745 5.771929 0.000000 5.975235 5.041206 4.363688 6.927724 4.167506 4.926557 2.681913 4.956438 4.697887 2.174697 3.420700 2.784087 4.240484 4.644365 3.918918 1.091815 3.429767 2.142330 5.347945 4.617319 6.158288 5.832397 6.885173 8.233627 5.975986 5.079525 5.715004 5.681626 5.225326 5.471996 2.410788 0.000000 7.448318 7.470762 5.937621 4.869131 5.952828 6.254641 4.633952 7.066033 5.429550 3.429931 3.922888 5.119044 6.590725 6.271111 3.447755 2.142321 2.176258 1.089301 4.624908 2.688438 4.886499 4.067046 8.213270 6.282766 7.288282 6.429108 7.729715 7.825271 5.841226 5.917152 4.804310 2.488767 0.000000 5.453492 8.381205 5.767680 4.600768 5.056064 4.024523 5.111729 6.489316 2.558879 4.122912 2.743180 6.387544 7.198598 5.294561 2.178647 4.902774 3.438622 4.643811 1.092078 3.905379 2.131170 3.401279 6.203682 4.908846 4.410264 4.388070 6.645802 7.161798 2.572292 2.032222 6.980116 5.975065 5.581878 0.000000 8.492948 9.522351 7.349250 2.505072 7.349554 7.206445 6.315480 8.684923 5.974445 4.885623 4.650372 7.106590 8.519617 7.574173 3.453269 4.074978 2.181857 2.714410 3.901258 1.088064 3.438953 2.149053 9.148300 3.952151 8.114062 7.409515 9.221472 9.459509 6.231467 6.112884 6.982616 4.787259 2.466873 4.993318 0.000000 7.736264 10.523257 7.733270 2.764211 7.343950 6.434998 7.121610 8.813913 4.940374 5.866930 4.654968 8.335866 9.351154 7.490682 3.436629 6.150596 3.916446 5.350858 2.142290 3.432071 1.085274 2.186401 8.299958 2.571296 6.871591 6.717966 9.025367 9.509361 4.889586 4.437202 8.729739 7.227416 5.953103 2.461510 4.327296 0.000000 2.001317 7.058427 3.717403 10.307215 4.364821 4.487087 5.691650 4.875559 4.832263 6.168647 5.833868 6.556520 6.215767 3.259871 6.796605 7.354463 7.883399 8.109245 7.001150 8.962223 8.162221 9.070280 1.094624 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3.665646 8.092281 1.548138 0.000000 3.737588 3.563318 2.872112 7.937013 1.535679 2.491123 0.000000 3.147348 2.495232 3.321400 10.100806 1.562002 2.629556 2.440356 0.000000 3.320544 6.062725 3.876082 6.636385 2.546017 1.546282 2.934913 3.974326 0.000000 4.364388 4.952915 3.425245 6.487750 2.583287 2.923599 1.463363 3.822352 2.564012 0.000000 4.190310 6.014789 3.853684 5.709551 2.936276 2.586740 2.493532 4.402093 1.528847 1.416495 0.000000 4.618504 2.455748 3.541114 8.983673 2.407919 3.554031 1.375036 2.437545 4.257630 2.567415 3.790837 0.000000 4.400026 1.262803 3.771627 10.259438 2.466351 3.695912 2.347434 1.546977 4.817860 3.779019 4.777615 1.474079 0.000000 1.401266 4.502354 1.249200 8.765551 1.542649 2.555912 2.516992 2.512626 3.044621 3.238649 3.436655 3.371036 3.401926 0.000000 5.362128 7.351072 4.937448 4.267015 4.370305 3.910786 3.811619 5.843405 2.570157 2.468475 1.443457 5.018968 6.137891 4.697447 0.000000 5.640395 5.528680 4.271967 6.113976 3.895243 4.354623 2.516589 4.951065 3.885744 1.441601 2.475033 3.088075 4.522702 4.413989 2.844284 0.000000 6.448865 7.743751 5.558041 3.699549 5.256199 5.079257 4.326424 6.636173 3.905272 2.863259 2.507739 5.299069 6.616914 5.575756 1.452679 2.450876 0.000000 6.540459 6.908162 5.249928 4.866062 5.034828 5.230210 3.792100 6.227737 4.398424 2.464220 2.869858 4.466460 5.894784 5.431041 2.490414 1.385057 1.438557 0.000000 5.829861 8.528138 5.828863 3.755442 5.269654 4.491388 5.016221 6.773076 2.975288 3.798800 2.523440 6.295133 7.288412 5.478115 1.433464 4.276305 2.466553 3.781314 0.000000 7.667411 9.149438 6.815090 2.376288 6.641447 6.358614 5.749461 8.046469 5.060919 4.286297 3.806842 6.699760 8.035150 6.881796 2.491035 3.752822 1.423085 2.490895 2.825827 0.000000 7.138055 9.800414 7.018786 2.502121 6.633739 5.884836 6.266382 8.139852 4.372231 4.944433 3.805188 7.492384 8.575617 6.784576 2.476354 5.119929 2.845729 4.284194 1.397481 2.454037 0.000000 7.970699 10.079926 7.456583 1.401042 7.230671 6.699655 6.577307 8.707115 5.253543 5.141688 4.311287 7.667585 8.906847 7.404863 2.868017 4.906768 2.455981 3.774194 2.447097 1.401915 1.431847 0.000000 1.484217 6.460500 2.722107 9.874739 3.796478 4.245909 4.944097 4.421567 4.500620 5.452542 5.253224 5.769172 5.550557 2.438221 6.240008 6.585778 7.256046 7.384294 6.592241 8.366909 7.782448 8.604902 0.000000 9.933150 12.485931 9.646010 1.465986 9.476005 8.773013 8.963322 10.979071 7.267177 7.553943 6.589851 10.096598 11.293881 9.564762 5.170104 7.363910 4.913794 6.192953 4.292224 3.719913 2.895463 2.458955 10.426376 0.000000 2.500346 5.354501 4.039736 8.795697 2.193103 1.102996 3.464425 2.924329 2.182608 3.978987 3.514661 4.427651 4.275879 2.812893 4.737427 5.419037 6.007487 6.262687 5.080952 7.224528 6.460662 7.422688 3.889954 9.344936 0.000000 3.836585 4.731891 4.549214 8.297530 2.160449 1.107422 2.704748 2.810669 2.187127 3.156919 2.961018 3.521334 3.653095 3.494413 4.209336 4.472681 5.276683 5.356693 4.830381 6.543201 6.174747 6.926575 5.304215 9.003658 1.789298 0.000000 3.719115 2.874452 4.327453 10.447231 2.209894 2.651584 3.099766 1.106497 4.160612 4.368646 4.782813 3.099229 2.175839 3.364547 6.205776 5.548028 7.086503 6.773353 7.028505 8.472312 8.405009 9.053757 5.073795 11.260369 2.776662 2.492781 0.000000 2.909852 2.801955 3.267928 10.859148 2.251845 3.336111 3.304225 1.102757 4.645008 4.661026 5.185683 3.267468 2.195806 2.555745 6.614613 5.775054 7.440450 7.047187 7.480391 8.839522 8.852691 9.466332 3.948108 11.702414 3.343814 3.708793 1.776421 0.000000 2.823888 6.604286 3.595536 6.738477 2.926708 2.177006 3.542457 4.383639 1.110371 3.200560 2.161780 4.887355 5.360608 2.845689 2.940922 4.457942 4.291054 4.886999 3.083586 5.337877 4.415681 5.396025 3.747046 7.264784 2.415893 3.082562 4.694887 4.829971 0.000000 4.182805 6.852086 4.973133 6.420115 3.485379 2.168603 3.845544 4.770680 1.106352 3.362168 2.167960 5.102843 5.642284 4.095437 2.756433 4.561263 4.154350 4.872202 2.736392 5.125243 4.055600 5.093844 5.335860 6.896837 2.567558 2.433668 4.741022 5.480120 1.768385 0.000000 5.652958 2.820588 4.329747 9.045014 3.468874 4.521007 2.212496 3.477141 5.061704 2.976321 4.334211 1.092029 2.250930 4.351089 5.372122 2.981572 5.367094 4.306694 6.735726 6.698699 7.818478 7.801663 6.739784 10.254070 5.453910 4.381362 4.061710 4.265174 5.737944 5.851879 0.000000 6.081377 5.066966 4.463143 7.016091 4.218167 4.954392 2.717431 4.991027 4.750958 2.188923 3.455311 2.779357 4.240262 4.747327 3.938623 1.094717 3.445148 2.152260 5.370661 4.639983 6.188901 5.881303 6.998871 8.323297 6.012579 5.011395 5.651156 5.777443 5.323267 5.489375 2.337551 0.000000 7.532928 7.518091 6.062388 4.958237 6.007933 6.293075 4.675319 7.111010 5.494150 3.460962 3.965587 5.143255 6.609166 6.371247 3.480109 2.159949 2.189749 1.095740 4.653367 2.714460 4.914560 4.111674 8.314766 6.381058 7.337284 6.377417 7.683838 7.919969 5.962499 5.945932 4.778619 2.490409 0.000000 5.372573 8.557450 5.800263 4.640944 5.098299 4.103215 5.163486 6.572951 2.605642 4.170351 2.765120 6.497850 7.305658 5.272378 2.191780 4.939457 3.465445 4.674609 1.094196 3.919747 2.145039 3.430588 6.133558 4.928561 4.483986 4.509266 6.737306 7.212032 2.558256 2.149439 7.086053 6.017423 5.621658 0.000000 8.536478 9.623807 7.468195 2.561617 7.412197 7.261934 6.373128 8.753294 6.041741 4.934337 4.694285 7.174971 8.578701 7.653171 3.486700 4.111331 2.190145 2.732439 3.920314 1.094635 3.440615 2.155642 9.206289 4.024587 8.177169 7.404522 9.220379 9.555798 6.342538 6.157119 7.017765 4.814948 2.496242 5.014084 0.000000 7.664600 10.684173 7.780448 2.784149 7.384886 6.501586 7.171068 8.889389 4.985870 5.913452 4.680063 8.436767 9.445529 7.482416 3.459899 6.186642 3.939746 5.378162 2.158222 3.447688 1.094049 2.201646 8.232965 2.582834 6.938310 6.807320 9.095263 9.561226 4.914901 4.517042 8.821942 7.263368 5.993159 2.456207 4.345782 0.000000 2.059744 7.171008 3.788209 10.410593 4.481443 4.653391 5.770705 5.010936 4.939737 6.273362 5.914042 6.622504 6.293635 3.318481 6.863320 7.485764 7.993170 8.245161 7.033991 9.056850 8.208421 9.159548 1.098916 10.835102 4.053956 5.679564 5.482165 4.485981 4.133515 5.612425 7.637832 7.958882 9.214519 6.426577 9.954383 8.536934 0.000000 2.133705 7.048472 2.703096 9.158377 4.173024 4.572815 5.082848 5.069485 4.461923 5.317124 5.024279 6.025815 6.060750 2.732041 5.809151 6.326334 6.751023 6.961445 6.097310 7.754641 7.178485 7.949400 1.102903 9.692737 4.378574 5.672695 5.790848 4.746057 3.571967 5.302902 6.916948 6.808618 7.851249 5.716477 8.570937 7.615682 1.818049 0.000000 2.132718 6.180429 2.706471 10.642642 4.123414 4.883601 5.187311 4.457066 5.306562 5.869373 5.910901 5.785730 5.428165 2.725388 6.961520 6.903008 7.854542 7.803532 7.460381 9.011152 8.652114 9.371957 1.102851 11.278893 4.599187 5.880398 5.215844 3.787490 4.662766 6.219280 6.709379 7.155713 8.667909 7.088646 9.777651 9.169550 1.817146 1.795973 0.000000 9.566853 12.559496 9.365516 2.135425 9.379133 8.684912 9.000232 10.917923 7.145074 7.635273 6.593780 10.202054 11.338444 9.307429 5.227103 7.565671 5.150473 6.475180 4.223055 4.093833 2.886244 2.789302 9.926110 1.107154 9.168355 9.039373 11.240393 11.557947 6.975500 6.819447 10.447039 8.552923 6.754952 4.723909 4.524519 2.379623 10.283684 9.138211 10.797831 0.000000 9.970854 12.482824 9.884995 2.135153 9.447611 8.592900 9.001878 10.914979 7.123961 7.633805 6.584912 10.146954 11.290402 9.665780 5.219053 7.565821 5.145904 6.473930 4.216305 4.090973 2.883540 2.786587 10.567012 1.107153 9.122502 8.730096 11.088613 11.677100 7.205371 6.598569 10.343784 8.560592 6.757797 4.720880 4.523817 2.383990 10.909705 9.917324 11.468906 1.811146 0.000000 10.976889 13.406451 10.591883 2.046970 10.488263 9.828236 9.904317 11.984821 8.330224 8.471546 7.584236 10.991584 12.233844 10.569801 6.148667 8.157818 5.731223 6.911485 5.357911 4.422926 3.966885 3.329863 11.440320 1.099637 10.425209 10.038886 12.283309 12.718135 8.336904 7.975218 11.080607 9.062290 6.952876 6.024940 4.486013 3.676978 11.868737 10.674682 12.269746 1.803249 1.803473 0.000000 0.4985267 0.1250722 0.1101989 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= 264 264 265 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 83994 LenC2= 13803 LenP2D= 43746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.41D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.04433154037 -1072.16978797042 -0.125456430052 -1072.26112277453 -0.091334804112 -1071.62123229016 0.639890484371 -1072.38059130916 -0.759359019003 -1072.42955586377 -0.048964554605 -1072.43400428600 -0.004448422235 -1072.43452328957 -0.000519003563 -1072.43457859423 -0.000055304662 -1072.43458361489 -0.000005020665 -1072.43452244343 0.000061171459 -1072.43452233665 0.000000106782 -1072.43452274557 -0.000000408914 -1072.43452291017 -0.000000164606 -1072.43452293973 -0.000000029554 -1072.43452294071 -0.000000000985 -1072.43452294082 -0.000000000110 -1072.43452294082 0.000000000005 -1072.43452294 18 1.068492938269e+03 -6.477463950180e+03 2.348641981561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11901670e+00 -2.10441507e+00 7.48207287e-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 8 8 8 8 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 -0.002911943 -0.004601600 0.018992800 -0.071049811 0.051971868 0.004238427 0.010740061 0.022028398 -0.066699204 0.010018750 0.004476254 -0.003989629 0.001664634 0.008566218 0.000709743 -0.002402318 -0.007512041 0.009545843 0.008934000 -0.023384161 0.003783246 -0.005028966 -0.008240604 0.000862946 0.001363185 -0.010859528 0.006482216 -0.009034268 0.011997783 -0.006346805 0.009496925 -0.010535833 0.004000974 -0.019237904 0.010924575 -0.001022392 0.064297515 -0.043076928 -0.005477147 -0.004267147 -0.010129565 0.055949202 -0.006608199 -0.006941620 0.005081089 -0.011456797 0.004794925 0.001092702 0.007713538 0.010919993 -0.007468511 0.012565979 0.001273668 -0.002448624 -0.018947953 -0.002804818 0.003995756 -0.015215975 0.003399825 -0.000564826 0.013663388 0.002234109 -0.003243342 0.001019533 0.000877801 -0.000690442 -0.001454290 -0.005682027 0.002212777 0.007775795 0.009614286 -0.007045967 0.001979960 0.002779764 -0.001735755 -0.000134805 0.002232180 -0.002594307 0.002476922 0.001340447 0.001741109 0.000096652 0.001833353 -0.001424806 -0.000268580 0.001058594 0.002176662 -0.002235289 0.000297295 -0.002508687 0.004172536 0.009720963 -0.001557096 -0.000644086 0.001511002 -0.001416636 0.001783013 0.003132461 -0.002538470 0.000671782 -0.001568975 0.000176797 0.003018852 0.001941520 -0.001548626 0.002723951 -0.004415835 0.002558656 -0.001345564 -0.005875120 -0.003633801 0.002611845 -0.002421872 -0.005158367 -0.003529564 -0.001852743 -0.005798400 0.000742934 -0.009217550 -0.000401272 0.001810472 -0.003670877 0.008334067 0.004431235 -0.006135583 0.003378099 0.071049811 0.014662672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.45135738935 -1072.45137387122 -0.000016481866 -1072.45137371100 0.000000160225 -1072.45137397014 -0.000000259142 -1072.45137401561 -0.000000045470 -1072.45137402437 -0.000000008764 -1072.45137402508 -0.000000000712 -1072.45137402515 -0.000000000067 -1072.45137402517 -0.000000000021 -1072.45137403 9 1.067277597040e+03 -6.435109590691e+03 2.328182936175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 -18.815265 -18.804144 -18.767606 -18.739580 -10.034098 -9.977533 -9.976494 -9.961485 -9.957107 -9.944720 -9.936556 -9.931952 -9.928570 -9.924902 -9.924360 -9.922775 -9.921915 -9.915511 -9.913418 -9.912993 -9.911589 -9.910536 -9.909846 -9.906464 -1.015672 -0.979866 -0.937714 -0.932564 -0.817392 -0.797607 -0.758171 -0.736788 -0.711819 -0.699490 -0.680891 -0.664518 -0.656024 -0.639867 -0.625930 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22.471966 22.485787 22.500088 22.502047 22.552009 22.555106 22.596485 22.602455 22.647724 22.659767 22.681356 22.701301 22.716775 22.726405 22.752358 22.769264 22.785803 22.819804 41.514703 41.547606 41.553829 41.568560 29.115825 29.116419 29.116457 29.117246 15.955799 15.956473 15.956556 15.958290 15.958448 15.956008 15.952696 15.953578 15.953416 15.952539 15.952636 15.953932 15.953913 15.956224 15.953538 15.956604 15.953698 15.952650 15.954628 15.952579 2.485889 2.541246 2.820362 2.639839 1.457631 1.497309 1.554276 1.473962 1.584401 1.646084 1.639737 1.633357 1.583882 1.593056 1.697930 1.507227 1.400091 1.608275 1.549841 1.593191 1.540787 1.454707 1.557710 1.350125 1.365978 1.325059 1.295361 1.360575 1.162573 1.726850 1.518715 1.296135 1.345252 1.602992 1.272910 1.277065 1.389658 1.376657 1.149682 1.396708 1.329751 1.425227 1.671367 1.661035 1.293923 1.603753 1.422087 1.652897 1.745010 1.620084 1.681724 1.745294 1.789514 1.438617 1.950418 1.620908 2.379131 1.596451 1.306273 1.716160 2.155932 1.653302 1.453110 2.302336 1.763332 1.476238 1.726005 1.841133 1.919301 1.738541 1.303953 1.252658 1.245997 1.284107 1.262133 1.150135 1.307490 1.496365 1.371961 1.438670 1.433941 1.421921 1.231426 1.471939 1.742628 1.473572 1.197521 1.117781 1.307650 1.522630 1.408885 1.425816 1.624791 1.451799 1.419666 1.548665 1.534321 1.740537 1.421483 1.141339 1.558031 1.786082 1.433053 1.473581 1.560120 1.410271 1.660594 1.516667 1.267397 1.441924 1.699181 1.649177 1.807339 1.838092 1.479794 1.502639 1.879870 2.169311 1.731249 1.937996 1.765868 1.721257 1.576017 1.587349 1.779814 1.672247 2.101472 1.753252 1.984951 2.006300 1.765946 1.645657 2.181914 1.973895 1.845134 2.060827 2.022267 2.050790 2.088197 2.003700 2.195239 2.172089 1.891928 1.765038 1.905661 2.249970 2.340490 2.508865 2.051519 1.809934 2.402403 2.089495 2.725050 2.310745 1.936339 2.134766 2.126516 2.072655 2.198714 2.325243 2.062637 3.015518 2.360346 1.918203 2.194617 2.630274 2.096361 2.921855 2.950852 2.508762 2.103828 2.472910 2.351070 2.503648 2.722794 2.465623 2.525418 2.479369 2.406074 2.569375 2.702906 2.753009 2.799493 2.794697 2.530073 2.613880 2.672561 2.798651 2.770816 2.949352 2.781446 2.894153 2.751461 2.886205 2.921070 2.935221 2.775042 2.731997 2.669042 2.573464 2.631359 2.812827 2.910797 2.795082 2.788940 2.806598 2.727026 2.806335 2.879722 2.789690 2.929549 2.859544 3.015404 2.946562 2.986446 3.299584 3.085803 2.952516 2.940920 2.888334 2.904249 3.070209 3.017082 3.076195 5.129566 5.120632 5.434927 5.358781 57.411527 57.407105 57.400104 57.410859 57.391781 57.390815 57.406027 57.400322 57.411437 57.410564 57.405878 57.411115 57.384972 57.404805 57.390885 57.401544 57.401691 57.391163 57.395882 57.388225 105.847318 105.841632 105.841438 105.841138 1.067277597040D+03 PT6569.300S Tue Mar 6 01:02:32 2018 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 O O O O 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 -0.267122 -0.161304 -0.172098 -0.252451 0.096502 -0.552373 0.384093 -0.641641 -0.560567 0.175672 0.183396 -0.550161 0.091308 0.166249 0.197121 -0.401091 0.454915 -0.507032 -0.373111 -0.604134 -0.403493 0.333429 -0.508499 -0.539376 0.248770 0.233210 0.264186 0.258592 0.245086 0.220723 0.279010 0.244848 0.245069 0.239970 0.273091 0.249406 0.231674 0.241508 0.240644 0.224161 0.223947 0.247871 0.00000 -9.97753 -9.97649 -9.96149 -9.95711 -9.94472 -9.93656 -9.93195 -9.92857 -9.92490 -9.92436 -9.92278 -9.92192 -9.91551 -9.91342 -9.91299 -9.91159 -9.91054 -9.90985 -9.90646 -1.01567 -0.97987 -0.93771 -0.93256 -0.81739 -0.79761 -0.75817 -0.73679 -0.71182 -0.69949 -0.68089 -0.66452 -0.65602 -0.63987 -0.62593 -0.58222 -0.57357 -0.56572 -0.53247 -0.53067 -0.50184 -0.48702 -0.48358 -0.46962 -0.45810 -0.44395 -0.43953 -0.43199 -0.42370 -0.41782 -0.41138 -0.40771 -0.40237 -0.39678 -0.39522 -0.39098 -0.37542 -0.37203 -0.36403 -0.36122 -0.35666 -0.35576 -0.35103 -0.34490 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0.67283 0.67775 0.68582 0.70727 0.72314 0.73597 0.75467 0.75815 0.77830 0.79042 0.79781 0.80872 0.81736 0.82522 0.84022 0.85155 0.85955 0.86872 0.87947 0.89236 0.90739 0.92674 0.94432 0.96209 0.96982 0.97508 0.97788 0.98415 0.99785 1.01597 1.02427 1.03160 1.03785 1.04897 1.06036 1.06701 1.08346 1.09990 1.10297 1.11434 1.14379 1.15377 1.16242 1.17663 1.18727 1.21272 1.22836 1.24954 1.26777 1.29220 1.30398 1.32957 1.35145 1.38216 1.43104 1.44543 1.45960 1.54032 1.68212 1.71966 1.75843 1.78026 22.27222 22.43989 22.47197 22.48579 22.50009 22.50205 22.55201 22.55511 22.59648 22.60246 22.64772 22.65977 22.68136 22.70130 22.71678 22.72640 22.75236 22.76926 22.78580 22.81980 41.51470 41.54761 41.55383 41.56856 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.95054 0.89962 1.24677 0.99839 1.16773 0.46426 0.17723 0.37700 1.13254 0.85915 0.97868 0.85354 1.13074 1.21579 1.01829 0.28414 0.36676 0.37070 1.13254 0.85911 0.97831 0.85409 1.01801 1.28386 1.07268 0.36885 0.42732 0.20996 1.13233 0.85936 0.94562 0.90066 0.99023 1.16911 1.26992 0.19431 0.35203 0.44672 1.17430 0.81376 0.71625 0.64379 0.87494 0.86958 0.85987 -0.02147 -0.01801 0.00760 1.17428 0.81412 0.71932 0.68172 0.85952 0.93128 0.87224 0.10573 0.23181 0.15041 1.17446 0.81363 0.75898 0.44268 0.92308 0.90325 0.73117 -0.11404 -0.20215 0.18647 1.17426 0.81403 0.72202 0.70050 0.86975 0.88122 0.92777 0.12679 0.15615 0.24746 1.17422 0.81413 0.71795 0.67399 0.87991 0.89634 0.90999 0.13250 0.16939 0.18562 1.17429 0.81374 0.74693 0.48655 0.90390 0.89051 0.83111 -0.06989 -0.04620 0.09864 1.17439 0.81364 0.75099 0.45903 0.91529 0.85970 0.79508 -0.10180 0.02550 0.14070 1.17436 0.81395 0.74846 0.59249 0.89721 0.93884 0.78672 0.13805 0.18927 0.23451 1.17467 0.81387 0.79317 0.33738 0.87890 0.86830 0.70845 0.08493 0.06818 0.15980 1.17467 0.81376 0.80182 0.28736 0.71996 0.80864 0.89541 0.19645 0.04559 0.07121 1.17430 0.81374 0.74533 0.50260 0.91574 0.88138 0.82446 -0.11156 -0.06716 0.11438 1.17436 0.81395 0.75031 0.56695 0.93678 0.88057 0.79915 0.10116 0.17314 0.19818 1.17436 0.81378 0.75560 0.45031 0.92182 0.88068 0.80031 -0.15270 -0.16676 0.06442 1.17435 0.81396 0.74875 0.57954 0.92998 0.88327 0.80815 0.18111 0.15684 0.22423 1.17436 0.81393 0.74894 0.58075 0.92127 0.89372 0.80055 0.05680 0.16883 0.23068 1.17429 0.81396 0.74391 0.59174 0.91532 0.89590 0.83045 0.14256 0.23681 0.24557 1.17432 0.81404 0.74537 0.54995 0.92789 0.88645 0.82063 0.07577 0.15801 0.23273 1.17447 0.81396 0.77520 0.33124 0.76437 0.92549 0.83855 -0.04062 -0.03772 0.12906 1.17437 0.81432 0.75156 0.67500 0.97430 0.82308 0.83165 0.20121 0.14042 0.12002 1.17435 0.81431 0.74858 0.68809 0.86853 0.82955 0.93711 0.17234 0.12661 0.17650 0.51144 0.24112 0.51221 0.25884 0.50679 0.23117 0.50871 0.23244 0.50920 0.24502 0.51270 0.26007 0.51141 0.22168 0.51671 0.24393 0.51537 0.24181 0.51863 0.23832 0.51122 0.22040 0.51551 0.24115 0.51302 0.25374 0.50977 0.24689 0.50953 0.24489 0.51183 0.26574 0.51179 0.26565 0.51257 0.23800 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 O O O O 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 -0.273193 -0.210329 -0.204744 -0.260299 0.079386 -0.540419 0.382478 -0.619946 -0.554057 0.170433 0.167472 -0.513855 0.112327 0.185131 0.206772 -0.394544 0.458194 -0.500168 -0.389840 -0.590488 -0.385156 0.326012 -0.505935 -0.535974 0.247435 0.228947 0.262038 0.258850 0.245778 0.227235 0.266908 0.239365 0.242819 0.243054 0.268379 0.243347 0.233237 0.243342 0.245585 0.222438 0.222553 0.249431 0.00000 2.34571772e+00 -2.24801744e+00 8.34882570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9622 -5.7139 2.1221 8.5264 -143.2357 -127.5640 -141.1144 11.2816 2.5132 -3.6925 -5.9310 9.7407 -3.8097 11.2816 2.5132 -3.6925 316.5570 -26.0812 11.9213 29.3907 -184.0985 18.3677 -2.8598 2.2392 -35.2243 -22.1197 -9361.3946 -1974.1929 -789.1661 227.7132 241.1444 292.1582 28.2767 -47.2941 10.5948 -2034.4974 -1754.2319 -449.1133 -28.0786 72.0578 38.8316 0 -1072.451374 7.052E-9 1.151E-5 -4.4095651,7.2419497,-2.8323846,8.3876265,1.8684986,-2.7452676 C01 [X(C20H18O4)] 2.3457177 -2.2480174 0.8348826 @ 0.000007090 0.000059672 -0.000006538 0.000002948 -0.000011780 0.000002160 -0.000003073 0.000001664 0.000020573 -0.000003961 -0.000002261 0.000000396 0.000029184 -0.000036212 -0.000036832 0.000013508 0.000010661 0.000010921 0.000012933 0.000006658 0.000004918 -0.000011631 0.000030615 0.000008973 -0.000017388 -0.000001213 -0.000005297 -0.000015365 -0.000002987 0.000008358 -0.000006638 0.000009933 0.000003555 -0.000022737 0.000001732 0.000005495 0.000008411 0.000007546 -0.000005133 -0.000019857 -0.000044971 0.000015736 0.000010969 -0.000000177 0.000000210 0.000006121 -0.000000173 -0.000003363 0.000001171 -0.000006722 -0.000003498 -0.000004625 0.000002881 0.000000585 0.000004071 -0.000005519 -0.000003121 -0.000000896 0.000012031 -0.000009797 0.000005409 -0.000004785 0.000003972 0.000001504 0.000001843 0.000004959 0.000004236 -0.000030347 -0.000024998 -0.000007341 -0.000005998 0.000002647 -0.000002996 0.000002200 0.000001036 -0.000004584 -0.000002669 0.000002434 -0.000001217 -0.000010742 -0.000001475 -0.000003845 -0.000003515 -0.000003098 0.000000982 -0.000003591 0.000007380 0.000003596 0.000004648 0.000000717 0.000009241 0.000000216 -0.000005865 0.000001688 0.000003061 -0.000001796 -0.000000135 0.000001473 -0.000001097 -0.000003411 0.000002920 0.000000592 0.000003051 -0.000002745 0.000000356 0.000004086 0.000001849 -0.000002538 0.000000810 0.000002625 0.000002418 -0.000001923 0.000003856 0.000002901 -0.000002055 0.000001040 0.000006961 0.000001057 0.000001826 -0.000002169 0.000001142 0.000003783 -0.000000774 0.000000471 0.000001671 -0.000000864 304.2115999999998 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264732 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21617.inp" -scrdir="/scratch/" chk=000264732-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264732 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000018 0.048504 0.009164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.180996e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.1976227620 276 648 276 85 85 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 42 42 42 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 0 304.2115999999998 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413885 0.000000 2.324685 4.764330 0.000000 9.314685 11.413960 8.758157 0.000000 2.424261 3.688621 2.498339 8.627073 0.000000 2.804565 4.872628 3.665646 8.092281 1.548138 0.000000 3.737588 3.563318 2.872113 7.937013 1.535680 2.491123 0.000000 3.147348 2.495232 3.321400 10.100807 1.562002 2.629557 2.440357 0.000000 3.320544 6.062726 3.876082 6.636385 2.546018 1.546282 2.934914 3.974327 0.000000 4.364388 4.952915 3.425245 6.487750 2.583287 2.923598 1.463363 3.822352 2.564012 0.000000 4.190310 6.014789 3.853684 5.709551 2.936276 2.586740 2.493531 4.402093 1.528848 1.416495 0.000000 4.618504 2.455748 3.541114 8.983673 2.407919 3.554031 1.375036 2.437546 4.257631 2.567415 3.790837 0.000000 4.400025 1.262803 3.771627 10.259438 2.466351 3.695912 2.347435 1.546977 4.817861 3.779020 4.777615 1.474079 0.000000 1.401265 4.502355 1.249200 8.765551 1.542650 2.555912 2.516993 2.512626 3.044621 3.238649 3.436655 3.371037 3.401926 0.000000 5.362127 7.351072 4.937447 4.267015 4.370305 3.910786 3.811618 5.843405 2.570157 2.468475 1.443457 5.018968 6.137892 4.697446 0.000000 5.640395 5.528680 4.271966 6.113976 3.895243 4.354622 2.516589 4.951066 3.885744 1.441601 2.475033 3.088075 4.522702 4.413989 2.844283 0.000000 6.448865 7.743751 5.558041 3.699549 5.256200 5.079256 4.326424 6.636173 3.905272 2.863260 2.507739 5.299069 6.616915 5.575756 1.452679 2.450876 0.000000 6.540459 6.908162 5.249927 4.866062 5.034829 5.230210 3.792100 6.227738 4.398425 2.464220 2.869858 4.466460 5.894785 5.431041 2.490413 1.385057 1.438557 0.000000 5.829861 8.528138 5.828863 3.755442 5.269654 4.491388 5.016221 6.773076 2.975287 3.798800 2.523440 6.295134 7.288412 5.478115 1.433464 4.276304 2.466553 3.781314 0.000000 7.667411 9.149439 6.815090 2.376287 6.641448 6.358615 5.749461 8.046470 5.060919 4.286298 3.806842 6.699761 8.035151 6.881796 2.491035 3.752822 1.423085 2.490895 2.825828 0.000000 7.138055 9.800414 7.018785 2.502121 6.633739 5.884835 6.266381 8.139852 4.372230 4.944433 3.805188 7.492384 8.575617 6.784576 2.476354 5.119929 2.845729 4.284194 1.397481 2.454037 0.000000 7.970699 10.079925 7.456582 1.401043 7.230671 6.699655 6.577307 8.707115 5.253542 5.141688 4.311287 7.667585 8.906847 7.404863 2.868017 4.906767 2.455980 3.774194 2.447097 1.401914 1.431847 0.000000 1.484218 6.460501 2.722108 9.874740 3.796479 4.245910 4.944098 4.421567 4.500621 5.452542 5.253225 5.769173 5.550557 2.438222 6.240008 6.585778 7.256047 7.384295 6.592241 8.366910 7.782448 8.604902 0.000000 9.933150 12.485932 9.646010 1.465986 9.476005 8.773013 8.963321 10.979072 7.267177 7.553943 6.589851 10.096598 11.293881 9.564761 5.170105 7.363909 4.913794 6.192953 4.292224 3.719913 2.895463 2.458956 10.426376 0.000000 2.500347 5.354502 4.039737 8.795697 2.193104 1.102997 3.464426 2.924330 2.182608 3.978987 3.514661 4.427652 4.275879 2.812893 4.737427 5.419037 6.007487 6.262688 5.080951 7.224528 6.460662 7.422688 3.889954 9.344936 0.000000 3.836585 4.731892 4.549214 8.297530 2.160449 1.107423 2.704748 2.810670 2.187127 3.156919 2.961019 3.521334 3.653095 3.494414 4.209336 4.472681 5.276683 5.356694 4.830381 6.543201 6.174747 6.926575 5.304216 9.003658 1.789299 0.000000 3.719114 2.874453 4.327452 10.447231 2.209893 2.651584 3.099766 1.106496 4.160612 4.368645 4.782813 3.099229 2.175839 3.364547 6.205775 5.548027 7.086502 6.773353 7.028504 8.472311 8.405009 9.053756 5.073795 11.260369 2.776662 2.492781 0.000000 2.909853 2.801954 3.267928 10.859149 2.251845 3.336112 3.304226 1.102757 4.645009 4.661026 5.185684 3.267468 2.195806 2.555746 6.614613 5.775055 7.440450 7.047188 7.480391 8.839523 8.852691 9.466333 3.948109 11.702414 3.343815 3.708794 1.776421 0.000000 2.823888 6.604286 3.595536 6.738477 2.926709 2.177006 3.542457 4.383640 1.110371 3.200560 2.161780 4.887356 5.360609 2.845689 2.940922 4.457941 4.291053 4.886999 3.083586 5.337877 4.415680 5.396024 3.747046 7.264783 2.415893 3.082563 4.694887 4.829972 0.000000 4.182804 6.852087 4.973133 6.420115 3.485379 2.168602 3.845544 4.770681 1.106352 3.362168 2.167961 5.102843 5.642285 4.095437 2.756433 4.561262 4.154350 4.872202 2.736392 5.125244 4.055600 5.093844 5.335860 6.896837 2.567557 2.433668 4.741021 5.480120 1.768385 0.000000 5.652958 2.820588 4.329747 9.045014 3.468874 4.521007 2.212496 3.477141 5.061705 2.976322 4.334211 1.092029 2.250930 4.351089 5.372122 2.981573 5.367095 4.306694 6.735727 6.698700 7.818479 7.801664 6.739784 10.254070 5.453911 4.381362 4.061709 4.265174 5.737945 5.851879 0.000000 6.081377 5.066966 4.463142 7.016091 4.218166 4.954392 2.717430 4.991027 4.750958 2.188922 3.455311 2.779357 4.240262 4.747326 3.938622 1.094717 3.445148 2.152260 5.370661 4.639984 6.188901 5.881303 6.998871 8.323297 6.012579 5.011394 5.651155 5.777442 5.323266 5.489374 2.337551 0.000000 7.532928 7.518091 6.062388 4.958237 6.007933 6.293074 4.675319 7.111010 5.494150 3.460962 3.965587 5.143255 6.609166 6.371247 3.480109 2.159949 2.189750 1.095739 4.653367 2.714461 4.914561 4.111675 8.314767 6.381058 7.337285 6.377417 7.683837 7.919969 5.962499 5.945933 4.778619 2.490409 0.000000 5.372573 8.557450 5.800263 4.640944 5.098299 4.103215 5.163486 6.572952 2.605641 4.170352 2.765120 6.497851 7.305659 5.272378 2.191780 4.939456 3.465445 4.674609 1.094196 3.919747 2.145039 3.430588 6.133558 4.928561 4.483985 4.509267 6.737306 7.212032 2.558256 2.149440 7.086054 6.017423 5.621659 0.000000 8.536477 9.623807 7.468194 2.561617 7.412197 7.261934 6.373127 8.753294 6.041741 4.934337 4.694285 7.174971 8.578701 7.653171 3.486700 4.111330 2.190145 2.732438 3.920314 1.094635 3.440615 2.155642 9.206289 4.024587 8.177169 7.404521 9.220378 9.555798 6.342537 6.157119 7.017764 4.814948 2.496242 5.014084 0.000000 7.664600 10.684173 7.780447 2.784150 7.384886 6.501586 7.171067 8.889390 4.985869 5.913452 4.680063 8.436768 9.445530 7.482416 3.459900 6.186642 3.939746 5.378162 2.158222 3.447688 1.094049 2.201647 8.232965 2.582834 6.938310 6.807320 9.095263 9.561226 4.914901 4.517042 8.821942 7.263368 5.993160 2.456206 4.345782 0.000000 2.059744 7.171009 3.788209 10.410593 4.481444 4.653392 5.770706 5.010937 4.939737 6.273362 5.914042 6.622505 6.293635 3.318481 6.863320 7.485764 7.993170 8.245161 7.033991 9.056850 8.208420 9.159548 1.098916 10.835102 4.053957 5.679565 5.482165 4.485982 4.133515 5.612425 7.637833 7.958882 9.214519 6.426577 9.954382 8.536934 0.000000 2.133705 7.048472 2.703096 9.158377 4.173024 4.572815 5.082848 5.069485 4.461923 5.317123 5.024279 6.025815 6.060750 2.732041 5.809150 6.326334 6.751023 6.961445 6.097310 7.754641 7.178485 7.949400 1.102903 9.692737 4.378574 5.672695 5.790847 4.746057 3.571967 5.302902 6.916947 6.808617 7.851249 5.716477 8.570936 7.615682 1.818049 0.000000 2.132717 6.180429 2.706472 10.642642 4.123414 4.883601 5.187311 4.457066 5.306562 5.869372 5.910901 5.785730 5.428164 2.725388 6.961520 6.903008 7.854542 7.803532 7.460381 9.011152 8.652113 9.371957 1.102851 11.278892 4.599187 5.880398 5.215843 3.787490 4.662766 6.219279 6.709378 7.155713 8.667908 7.088646 9.777650 9.169549 1.817146 1.795973 0.000000 9.566853 12.559496 9.365516 2.135425 9.379134 8.684912 9.000232 10.917924 7.145073 7.635273 6.593780 10.202055 11.338444 9.307429 5.227103 7.565671 5.150473 6.475180 4.223055 4.093832 2.886244 2.789302 9.926111 1.107153 9.168355 9.039373 11.240393 11.557947 6.975499 6.819447 10.447039 8.552923 6.754953 4.723909 4.524520 2.379624 10.283684 9.138212 10.797831 0.000000 9.970853 12.482824 9.884995 2.135153 9.447611 8.592899 9.001878 10.914980 7.123960 7.633805 6.584912 10.146954 11.290402 9.665779 5.219054 7.565820 5.145904 6.473929 4.216304 4.090973 2.883540 2.786587 10.567012 1.107153 9.122501 8.730096 11.088612 11.677100 7.205371 6.598569 10.343784 8.560592 6.757798 4.720880 4.523817 2.383990 10.909704 9.917324 11.468905 1.811146 0.000000 10.976889 13.406451 10.591883 2.046971 10.488263 9.828237 9.904317 11.984822 8.330224 8.471547 7.584237 10.991585 12.233845 10.569801 6.148667 8.157818 5.731223 6.911485 5.357912 4.422926 3.966885 3.329863 11.440321 1.099637 10.425209 10.038886 12.283309 12.718135 8.336903 7.975218 11.080608 9.062291 6.952878 6.024940 4.486014 3.676978 11.868737 10.674682 12.269746 1.803249 1.803473 0.000000 C20H18O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,23,18,21,16,19,9,6,20,12,8,17,13,22,15,11,10,7,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:42OO1O1OCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s7;s2s8s12;s1s3s5;s11;s10;s15;s16s17;s15;s17;s19;s4s20s21;s1;s4;s6;s6;s8;s8;s9;s9;s12;s16;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4985266 0.1250722 0.1101989 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= 83994 LenC2= 13803 LenP2D= 43746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.41D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.06702309832 -1072.17226926068 -0.105246162363 -1072.21068384646 -0.038414585775 -1070.92556759822 1.285116248232 -1072.22202167189 -1.296454073670 -1071.13992836450 1.082093307394 -1072.38065522166 -1.240726857162 -1072.39127335171 -0.010618130049 -1072.44868161014 -0.057408258427 -1072.45093372764 -0.002252117507 -1072.45137718473 -0.000443457080 -1072.45139299436 -0.000015809630 -1072.45139611819 -0.000003123833 -1072.45137509079 0.000021027402 -1072.45137473077 0.000000360013 -1072.45137550075 -0.000000769980 -1072.45137564431 -0.000000143560 -1072.45137569707 -0.000000052756 -1072.45137570287 -0.000000005804 -1072.45137570302 -0.000000000145 -1072.45137570302 -0.000000000003 -1072.45137570303 -0.000000000008 -1072.45137570 22 1.067277576836e+03 -6.435109440730e+03 2.328182865429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271989. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.58D+03 2.52D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.39D+02 2.74D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.93D+00 1.23D-01. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.08D-03 2.16D-03. 93 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.81D-07 3.50D-05. 13 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.45D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 4.10D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.974 48.512 219.755 9.175 -28.204 145.232 857.977 174.443 465.296 15.133 -104.008 277.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4958.600S Tue Mar 6 01:23:24 2018 -18.81527 -18.80415 -18.76760 -18.73958 -10.03410 -9.97753 -9.97649 -9.96148 -9.95711 -9.94472 -9.93656 -9.93195 -9.92857 -9.92490 -9.92436 -9.92278 -9.92192 -9.91551 -9.91342 -9.91299 -9.91159 -9.91054 -9.90985 -9.90646 -1.01567 -0.97987 -0.93771 -0.93256 -0.81739 -0.79761 -0.75817 -0.73679 -0.71182 -0.69949 -0.68089 -0.66452 -0.65602 -0.63987 -0.62593 -0.58222 -0.57357 -0.56572 -0.53247 -0.53067 -0.50184 -0.48702 -0.48358 -0.46962 -0.45810 -0.44395 -0.43953 -0.43199 -0.42370 -0.41782 -0.41138 -0.40771 -0.40237 -0.39678 -0.39522 -0.39098 -0.37542 -0.37203 -0.36403 -0.36122 -0.35666 -0.35576 -0.35103 -0.34490 -0.33856 -0.32953 -0.32121 -0.31777 -0.31398 -0.30760 -0.30277 -0.29423 -0.28676 -0.27878 -0.26724 -0.26224 -0.23202 -0.23088 -0.21812 -0.19029 -0.18909 -0.10068 -0.07402 -0.05468 -0.03291 -0.01528 0.00879 0.03101 0.03268 0.06055 0.07323 0.07965 0.08065 0.09248 0.09728 0.09865 0.11334 0.11903 0.12120 0.12757 0.13066 0.13493 0.13907 0.14102 0.14512 0.15378 0.15883 0.16176 0.16568 0.16901 0.17343 0.17476 0.18166 0.18502 0.18826 0.18936 0.19818 0.20840 0.21011 0.22067 0.22488 0.22984 0.23120 0.23900 0.24421 0.24731 0.25989 0.26538 0.26868 0.27398 0.27650 0.27930 0.28953 0.29014 0.29640 0.30231 0.30465 0.31316 0.31741 0.32358 0.32986 0.34105 0.34478 0.34632 0.35198 0.35404 0.35821 0.36649 0.37146 0.37569 0.37814 0.38275 0.38995 0.39422 0.39940 0.40558 0.41081 0.41614 0.41997 0.42637 0.43926 0.44697 0.45081 0.45538 0.45947 0.47791 0.49094 0.49160 0.50104 0.50447 0.50887 0.51040 0.51954 0.53965 0.54844 0.56292 0.56913 0.57066 0.57443 0.59135 0.59935 0.61469 0.62241 0.63056 0.65080 0.66963 0.67283 0.67775 0.68582 0.70727 0.72313 0.73597 0.75467 0.75814 0.77830 0.79042 0.79781 0.80872 0.81736 0.82522 0.84022 0.85155 0.85955 0.86872 0.87947 0.89236 0.90739 0.92674 0.94432 0.96209 0.96982 0.97508 0.97788 0.98415 0.99785 1.01596 1.02427 1.03160 1.03785 1.04897 1.06036 1.06701 1.08346 1.09990 1.10297 1.11434 1.14379 1.15377 1.16243 1.17663 1.18727 1.21272 1.22836 1.24954 1.26777 1.29221 1.30398 1.32957 1.35145 1.38216 1.43104 1.44543 1.45960 1.54032 1.68212 1.71966 1.75843 1.78025 22.27222 22.43989 22.47197 22.48579 22.50009 22.50205 22.55201 22.55511 22.59648 22.60246 22.64772 22.65977 22.68136 22.70130 22.71678 22.72641 22.75236 22.76926 22.78580 22.81980 41.51470 41.54760 41.55383 41.56856 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 O O O O 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 -0.273189 -0.210333 -0.204745 -0.260291 0.079493 -0.540490 0.382494 -0.619996 -0.554071 0.170429 0.167496 -0.513858 0.112331 0.185105 0.206788 -0.394547 0.458196 -0.500175 -0.389872 -0.590492 -0.385123 0.325966 -0.505945 -0.535970 0.247446 0.228961 0.262050 0.258856 0.245782 0.227241 0.266907 0.239364 0.242817 0.243057 0.268379 0.243346 0.233242 0.243345 0.245585 0.222440 0.222552 0.249429 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 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.273189 -0.210333 -0.204745 -0.260291 0.079493 -0.064082 0.382494 -0.099091 -0.081048 0.170429 0.167496 -0.246952 0.112331 0.185105 0.206788 -0.155184 0.458196 -0.257357 -0.146816 -0.322113 -0.141777 0.325966 0.216228 0.158451 0.00000 2.38035637e+00 2.21628355e+00 -8.21623302e-01 4.26973659e+02 4.85122096e+01 2.19754894e+02 9.17520212e+00 -2.82040177e+01 1.45232415e+02 -9.8673 -2.7678 -0.0005 -0.0004 0.0005 4.8141 18.4465 31.3896 44.6809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3026 31.3514 44.6510 67.4332 72.9243 102.6892 111.2762 118.2238 132.6891 155.4551 185.6717 193.2024 199.5986 224.1120 236.0996 249.8309 267.7013 281.1082 301.5173 319.0732 343.6904 374.9563 408.8789 419.5832 429.7279 477.4832 483.6522 505.8340 512.3101 536.2814 551.9162 560.1554 565.4962 604.5141 632.7133 661.0555 692.9764 706.3023 716.7844 740.7301 755.7647 784.0135 806.3930 815.0713 823.9678 841.9246 849.5711 876.3503 884.4598 901.8856 902.2193 916.3759 948.2340 950.7991 972.3420 979.4587 992.6591 1006.0159 1049.0723 1066.6259 1101.1276 1111.3756 1114.9982 1124.4914 1132.9385 1144.5555 1147.1983 1161.3722 1165.6273 1181.6294 1199.4254 1204.8603 1220.6545 1235.2714 1246.8356 1252.7256 1270.0201 1273.8236 1307.0624 1323.6325 1350.6734 1368.6585 1392.3469 1416.4721 1422.7337 1434.1756 1436.8175 1439.8889 1452.4578 1455.2066 1459.5899 1465.2906 1469.4264 1471.2113 1478.5845 1512.9133 1562.3321 1595.1325 1607.0538 1627.5079 1631.4106 1635.6160 2961.4440 2962.9647 2996.1025 3005.5208 3007.8139 3025.4795 3052.4329 3076.5242 3079.2527 3107.9905 3127.7914 3131.7001 3144.3524 3149.5868 3154.7508 3157.4144 3167.5967 3186.0117 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