Gaussian 09 GINC-KIMIK2064 CBGUSER 000190579 EM64L-G09RevD.01 18-Oct-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 378.08959999999973 0 1 AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10688.inp" -scrdir="/scratch/" chk=000190579.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 000190579 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 79 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 23 24 24 24 10 8 19 9 20 11 31 19 20 16 22 9 10 25 12 26 11 27 13 28 13 14 15 16 18 17 29 17 30 21 32 23 24 22 33 34 35 36 37 38 39 40 1.9703 1.4553 1.3921 1.4674 1.384 1.4322 0.9843 1.2051 1.209 1.3923 1.3287 1.5464 1.5249 1.1246 1.5066 1.1228 1.5406 1.1198 1.5153 1.1172 1.3816 1.4359 1.4279 1.4253 1.4324 1.3682 1.0954 1.4337 1.0926 1.3709 1.0967 1.484 1.4839 1.4337 1.088 1.0978 1.1029 1.1032 1.1028 1.1044 1.103 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 16 2 2 2 9 9 10 3 3 3 8 8 12 1 1 1 8 8 11 4 4 4 10 10 13 9 9 13 11 11 12 12 12 16 13 13 17 7 7 14 15 15 16 14 14 21 2 2 5 3 3 6 18 18 22 7 7 21 19 19 19 35 35 36 20 20 20 38 38 39 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 20 31 22 9 10 25 10 25 25 8 12 26 12 26 26 8 11 27 11 27 27 10 13 28 13 28 28 13 14 14 12 15 15 16 18 18 17 29 29 14 17 17 16 30 30 21 32 32 5 23 23 6 24 24 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.2201 118.5633 110.8768 118.4346 105.8053 104.5576 109.6471 114.142 109.3909 112.886 102.9256 105.5466 109.645 116.8047 109.4934 111.8116 109.523 110.2738 105.3123 110.6387 110.7261 110.2395 109.5972 106.0644 108.9444 109.3742 111.8903 110.7969 121.1426 119.2692 119.586 120.4588 118.3667 121.1743 118.7591 124.0173 117.2221 120.5308 118.0369 121.4281 122.2137 117.5573 120.2284 119.7128 122.0288 118.2576 120.0624 119.5327 120.4049 121.1502 108.2259 130.6216 121.1008 108.7764 130.1215 119.0728 121.5836 119.3436 122.9892 117.0949 119.9159 110.7795 112.6464 110.7303 107.6405 107.1875 107.6285 110.4699 112.5818 111.0989 107.072 107.2418 108.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 8 8 20 20 20 9 9 31 31 31 22 22 16 16 2 2 2 10 10 10 25 25 25 2 2 2 9 9 9 25 25 25 3 3 8 8 26 26 1 1 1 8 8 8 27 27 27 4 4 10 10 28 28 9 9 14 14 9 9 13 13 11 11 12 12 12 12 18 18 12 12 16 16 13 13 29 29 7 7 14 14 14 14 32 32 2 2 2 5 5 5 3 3 3 6 6 6 18 18 33 33 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 8 8 8 19 19 9 9 9 20 20 11 11 11 16 16 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 22 22 22 22 9 10 25 5 23 8 12 26 6 24 10 13 28 14 17 21 34 3 12 26 3 12 26 3 12 26 1 11 27 1 11 27 1 11 27 13 14 13 14 13 14 4 13 28 4 13 28 4 13 28 12 15 12 15 12 15 11 15 11 15 16 18 16 18 17 29 17 29 7 17 7 17 21 32 21 32 16 30 16 30 15 30 15 30 22 33 22 33 35 36 37 35 36 37 38 39 40 38 39 40 7 34 7 34 109.93 -129.2274 -7.9387 -2.3926 178.0937 115.321 -121.7163 -1.1317 5.6055 -174.7772 68.1605 -173.8723 -54.5656 0.46 -179.2576 0.1661 -179.9623 -120.7277 124.1819 -4.1669 124.8699 9.7795 -118.5693 -2.6878 -117.7782 113.8729 76.2404 -161.9967 -39.4649 -168.6234 -46.8606 75.6713 -42.8824 78.8805 -158.5877 -98.0006 81.456 15.6207 -164.9227 142.8423 -37.701 -63.1601 -179.0449 57.8001 175.5198 59.6351 -63.52 52.7045 -63.1802 173.6647 -154.4413 25.3914 -36.3259 143.5068 87.4752 -92.6921 -1.3469 178.8252 179.1982 -0.6298 -178.4055 2.0448 1.0597 -178.49 179.9774 -0.7581 -0.1912 179.0733 179.5851 -0.7047 -0.8346 178.8756 -179.8459 0.2011 0.598 -179.355 0.5538 -179.776 -178.6853 0.9848 179.6252 -0.0574 -0.0983 -179.7808 -0.0264 -179.9637 179.9262 -0.0111 118.9802 -1.6516 -122.2331 -60.4715 178.8967 58.3152 104.5246 -15.1204 -136.5842 -75.904 164.451 42.9872 -0.3837 179.748 179.555 -0.3132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 78747 LenC2= 13669 LenP2D= 43327. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 3.16D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00097 0.00169 0.00444 0.00908 0.01066 0.01156 0.01287 0.01346 0.01603 0.01679 0.01710 0.01761 0.01911 0.01930 0.02011 0.02035 0.02054 0.02150 0.02200 0.02227 0.02308 0.03153 0.03214 0.03509 0.04088 0.04429 0.04671 0.04968 0.05169 0.05414 0.05980 0.06297 0.07260 0.07282 0.07493 0.07598 0.07744 0.07853 0.08430 0.08949 0.11320 0.13992 0.14473 0.15612 0.15972 0.15995 0.15998 0.16002 0.16004 0.16010 0.16021 0.16076 0.16191 0.16373 0.16412 0.16785 0.18477 0.19502 0.20424 0.22092 0.22550 0.23334 0.23593 0.24166 0.24652 0.24880 0.24975 0.25049 0.25113 0.25436 0.27113 0.27832 0.28692 0.29705 0.30612 0.31166 0.31388 0.31584 0.31852 0.32078 0.33212 0.33304 0.33322 0.33367 0.33463 0.33507 0.33838 0.33929 0.34048 0.34177 0.34258 0.34510 0.34941 0.35768 0.36401 0.37178 0.38505 0.39316 0.39336 0.40353 0.40437 0.42204 0.44618 0.45379 0.46206 0.47849 0.49709 0.49938 0.50499 0.51998 0.57932 0.94941 1.01364 RFO step: Lambda=-9.06110646D-08. 1 2 0.00094189 0.00000052 0.00000048 0.00000010 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 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 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 3.86912 2.80510 2.66786 2.85488 2.66054 2.75662 1.87745 2.36094 2.36730 2.62813 2.54434 2.93883 2.87934 2.09106 2.86370 2.09067 2.91348 2.08187 2.88742 2.10504 2.65454 2.72794 2.70351 2.73940 2.71335 2.63039 2.06382 2.70414 2.06712 2.63780 2.06796 2.84831 2.84624 2.70390 2.06797 2.07253 2.08913 2.08116 2.07819 2.08992 2.08076 2.07880 2.03911 2.04024 1.88639 2.05260 1.89397 1.88694 1.89938 1.96828 1.88518 1.92887 1.84523 1.88530 1.86994 2.02993 1.88035 1.94456 1.90413 1.90308 1.81090 1.92062 1.97681 1.94398 1.96061 1.88450 1.91836 1.89342 1.88521 1.92172 2.11746 2.07947 2.08626 2.10033 2.07448 2.10833 2.08094 2.16158 2.04060 2.10409 2.06133 2.11771 2.14747 2.05137 2.08430 2.10207 2.12868 2.05236 2.08651 2.10858 2.08807 2.14446 1.92187 2.21658 2.14515 1.92592 2.21199 2.08294 2.11084 2.08941 2.15610 2.02783 2.09925 1.90088 1.93586 1.91559 1.88317 1.89658 1.93083 1.88372 1.94048 1.92142 1.88563 1.89722 1.93382 1.68147 -2.46158 -0.36590 0.00437 -3.11397 1.76032 -2.33857 -0.24173 0.16707 -2.95831 1.00226 3.08932 -1.09727 0.00993 -3.12041 0.00575 -3.14112 -1.78399 2.40748 0.21089 2.40917 0.31745 -1.87914 0.27244 -1.81928 2.26731 1.14994 -3.04601 -0.85738 -3.03917 -0.95194 1.23670 -0.92714 1.16009 -2.93446 -1.88965 1.24964 0.18034 -2.96355 2.34422 -0.79967 -1.02874 -3.11060 1.08986 -3.11662 1.08471 -0.99802 0.95933 -1.12252 3.07793 -2.73462 0.39750 -0.60558 2.52654 1.45408 -1.69699 -0.02141 3.12985 3.12250 -0.00944 -3.11465 0.03930 0.02468 -3.10455 3.13674 -0.01678 -0.01437 3.11529 3.13617 -0.01688 -0.01693 3.11320 3.13793 0.00352 0.00843 -3.12598 0.02232 -3.13200 -3.10695 0.02191 3.12418 -0.00522 -0.00657 -3.13598 0.00577 -3.13540 3.14026 -0.00091 1.39486 -0.67513 -2.81400 -1.72228 2.49092 0.35205 1.46305 -0.60204 -2.75188 -1.66155 2.55654 0.40670 -0.01374 3.13333 3.12744 -0.00868 0.00000 -0.00001 0.00001 0.00012 -0.00007 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 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0.00040 0.00049 0.00039 0.00048 0.00028 0.00037 0.00001 -0.00008 -0.00003 -0.00012 0.00013 0.00011 0.00017 0.00014 -0.00004 -0.00008 0.00005 0.00001 0.00004 -0.00015 0.00006 -0.00013 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00009 -0.00009 0.00009 0.00009 -0.00022 -0.00015 -0.00020 -0.00013 0.00046 0.00052 0.00035 0.00070 0.00076 0.00059 0.00053 0.00066 0.00042 0.00081 0.00094 0.00071 0.00045 -0.00045 0.00038 -0.00051 0.00011 -0.00002 -0.00004 0.00038 -0.00016 0.00005 -0.00001 0.00000 0.00005 -0.00003 0.00001 -0.00007 -0.00001 -0.00002 -0.00005 -0.00001 -0.00011 -0.00002 0.00004 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00015 0.00002 0.00001 0.00009 -0.00005 0.00007 -0.00012 -0.00001 0.00003 -0.00021 0.00006 -0.00016 0.00003 0.00016 0.00009 0.00003 -0.00019 -0.00004 0.00010 0.00006 0.00002 -0.00015 0.00012 0.00004 0.00004 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00012 0.00014 -0.00002 0.00004 -0.00011 0.00007 -0.00012 0.00006 0.00001 -0.00003 0.00009 -0.00001 -0.00023 -0.00035 -0.00031 0.00037 0.00043 0.00000 -0.00006 -0.00001 0.00044 0.00051 0.00111 0.00115 0.00125 0.00017 0.00037 -0.00047 0.00052 0.00055 0.00061 0.00034 0.00063 0.00069 0.00041 0.00067 0.00073 0.00046 -0.00020 -0.00034 -0.00020 -0.00019 -0.00034 -0.00019 -0.00026 -0.00041 -0.00026 -0.00041 -0.00033 -0.00062 -0.00054 -0.00030 -0.00022 -0.00015 -0.00024 -0.00024 -0.00014 -0.00022 -0.00022 -0.00030 -0.00039 -0.00039 0.00050 0.00060 0.00041 0.00052 0.00037 0.00048 0.00003 -0.00008 -0.00005 -0.00016 0.00011 0.00010 0.00019 0.00018 -0.00003 -0.00007 0.00008 0.00004 0.00006 -0.00015 0.00007 -0.00014 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00007 0.00000 -0.00002 -0.00012 -0.00010 0.00008 0.00010 -0.00026 -0.00018 -0.00025 -0.00017 0.00223 0.00218 0.00201 0.00230 0.00224 0.00208 -0.00082 -0.00074 -0.00078 -0.00075 -0.00067 -0.00071 0.00053 -0.00050 0.00045 -0.00058 3.86922 2.80509 2.66782 2.85526 2.66038 2.75667 1.87743 2.36094 2.36735 2.62810 2.54435 2.93876 2.87933 2.09104 2.86365 2.09066 2.91336 2.08185 2.88746 2.10503 2.65458 2.72797 2.70351 2.73942 2.71335 2.63040 2.06381 2.70414 2.06712 2.63782 2.06796 2.84831 2.84626 2.70389 2.06798 2.07253 2.08915 2.08116 2.07820 2.08993 2.08077 2.07879 2.03912 2.04009 1.88641 2.05261 1.89406 1.88689 1.89945 1.96816 1.88517 1.92890 1.84502 1.88536 1.86978 2.02996 1.88051 1.94465 1.90416 1.90290 1.81086 1.92072 1.97687 1.94400 1.96045 1.88462 1.91840 1.89346 1.88516 1.92172 2.11749 2.07945 2.08624 2.10038 2.07445 2.10832 2.08096 2.16157 2.04059 2.10411 2.06131 2.11769 2.14748 2.05136 2.08429 2.10207 2.12868 2.05237 2.08651 2.10860 2.08805 2.14447 1.92187 2.21658 2.14519 1.92595 2.21192 2.08294 2.11081 2.08943 2.15609 2.02782 2.09927 1.90076 1.93600 1.91557 1.88321 1.89646 1.93090 1.88360 1.94054 1.92143 1.88560 1.89730 1.93381 1.68124 -2.46193 -0.36620 0.00474 -3.11354 1.76032 -2.33863 -0.24174 0.16751 -2.95780 1.00337 3.09047 -1.09602 0.01009 -3.12003 0.00528 -3.14060 -1.78344 2.40809 0.21122 2.40980 0.31814 -1.87873 0.27311 -1.81855 2.26777 1.14974 -3.04635 -0.85757 -3.03936 -0.95227 1.23651 -0.92741 1.15968 -2.93472 -1.89006 1.24932 0.17972 -2.96409 2.34392 -0.79989 -1.02890 -3.11083 1.08962 -3.11676 1.08449 -0.99824 0.95903 -1.12291 3.07755 -2.73412 0.39810 -0.60517 2.52705 1.45445 -1.69651 -0.02137 3.12977 3.12245 -0.00959 -3.11454 0.03940 0.02487 -3.10437 3.13672 -0.01685 -0.01429 3.11534 3.13623 -0.01704 -0.01686 3.11306 3.13793 0.00351 0.00842 -3.12600 0.02228 -3.13207 -3.10695 0.02189 3.12406 -0.00532 -0.00649 -3.13588 0.00551 -3.13559 3.14001 -0.00108 1.39709 -0.67296 -2.81199 -1.71998 2.49316 0.35412 1.46224 -0.60278 -2.75266 -1.66230 2.55587 0.40599 -0.01321 3.13283 3.12789 -0.00925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.006100 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.454461e-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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 23 24 24 24 10 8 19 9 20 11 31 19 20 16 22 9 10 25 12 26 11 27 13 28 13 14 15 16 18 17 29 17 30 21 32 23 24 22 33 34 35 36 37 38 39 40 2.0474 1.4844 1.4118 1.5107 1.4079 1.4587 0.9935 1.2494 1.2527 1.3907 1.3464 1.5552 1.5237 1.1065 1.5154 1.1063 1.5417 1.1017 1.528 1.1139 1.4047 1.4436 1.4306 1.4496 1.4358 1.3919 1.0921 1.431 1.0939 1.3959 1.0943 1.5073 1.5062 1.4308 1.0943 1.0967 1.1055 1.1013 1.0997 1.1059 1.1011 1.1001 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 16 2 2 2 9 9 10 3 3 3 8 8 12 1 1 1 8 8 11 4 4 4 10 10 13 9 9 13 11 11 12 12 12 16 13 13 17 7 7 14 15 15 16 14 14 21 2 2 5 3 3 6 18 18 22 7 7 21 19 19 19 35 35 36 20 20 20 38 38 39 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 20 31 22 9 10 25 10 25 25 8 12 26 12 26 26 8 11 27 11 27 27 10 13 28 13 28 28 13 14 14 12 15 15 16 18 18 17 29 29 14 17 17 16 30 30 21 32 32 5 23 23 6 24 24 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.8326 116.897 108.0822 117.6053 108.5164 108.1139 108.8265 112.774 108.013 110.5159 105.7239 108.0195 107.1396 116.3064 107.7362 111.415 109.0989 109.0385 103.7572 110.0434 113.263 111.3821 112.3345 107.9736 109.9138 108.4851 108.0146 110.1062 121.3213 119.1447 119.5339 120.3402 118.859 120.7985 119.2291 123.8493 116.918 120.5555 118.1053 121.3356 123.0409 117.5346 119.4214 120.44 121.9644 117.5918 119.5484 120.8128 119.6375 122.8687 110.1151 127.0009 122.9083 110.3469 126.7374 119.3434 120.9422 119.7144 123.5353 116.1859 120.2781 108.9122 110.9168 109.7551 107.8977 108.666 110.6285 107.9291 111.1812 110.0894 108.0385 108.7025 110.7996 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 8 8 20 20 20 9 9 31 31 31 22 22 16 16 2 2 2 10 10 10 25 25 25 2 2 2 9 9 9 25 25 25 3 3 8 8 26 26 1 1 1 8 8 8 27 27 27 4 4 10 10 28 28 9 9 14 14 9 9 13 13 11 11 12 12 12 12 18 18 12 12 16 16 13 13 29 29 7 7 14 14 14 14 32 32 2 2 2 5 5 5 3 3 3 6 6 6 18 18 33 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 8 8 8 19 19 9 9 9 20 20 11 11 11 16 16 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 22 22 22 9 10 25 5 23 8 12 26 6 24 10 13 28 14 17 21 34 3 12 26 3 12 26 3 12 26 1 11 27 1 11 27 1 11 27 13 14 13 14 13 14 4 13 28 4 13 28 4 13 28 12 15 12 15 12 15 11 15 11 15 16 18 16 18 17 29 17 29 7 17 7 17 21 32 21 32 16 30 16 30 15 30 15 30 22 33 22 33 35 36 37 35 36 37 38 39 40 38 39 40 7 34 7 96.3412 -141.0381 -20.9644 0.2504 -178.4172 100.8589 -133.9904 -13.8502 9.5725 -169.4984 57.4252 177.0051 -62.8687 0.5687 -178.7861 0.3293 -179.9728 -102.2151 137.9384 12.0828 138.0352 18.1888 -107.6668 15.6095 -104.237 129.9074 65.8867 -174.5235 -49.124 -174.1317 -54.5419 70.8577 -53.1214 66.4684 -168.132 -108.269 71.5992 10.3328 -169.799 134.314 -45.8178 -58.9427 -178.224 62.4443 -178.5691 62.1495 -57.1822 54.9657 -64.3157 176.3527 -156.6822 22.7749 -34.6972 144.7598 83.3127 -97.2302 -1.2265 179.327 178.9058 -0.5406 -178.4563 2.2518 1.4142 -177.8777 179.7221 -0.9614 -0.8234 178.4931 179.6894 -0.9673 -0.9701 178.3732 179.7901 0.2017 0.4831 -179.1052 1.2789 -179.4506 -178.0153 1.2552 179.0024 -0.2993 -0.3767 -179.6784 0.3306 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.08959999999973 AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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8.127198 8.766010 7.885689 4.823774 6.792928 8.591733 5.121835 6.030336 5.144608 0.000000 7.249608 5.419995 2.508315 7.421321 4.339065 3.289474 6.710689 4.750701 4.014202 6.035336 6.009573 4.700857 5.613348 4.937626 6.579618 6.016316 6.745283 4.672143 5.154798 2.163182 5.532974 6.477029 6.354248 1.101089 4.257010 4.417319 6.777517 5.533674 7.403913 7.659440 7.851863 4.172750 5.762517 7.291623 6.313474 7.237898 6.648694 1.785961 0.000000 8.000401 5.562059 3.311591 8.583284 4.320833 2.665422 7.501529 5.356937 4.613694 6.814904 7.128697 5.583493 6.718044 5.698633 7.783906 6.932701 7.871257 5.035042 5.025226 2.148690 5.791124 6.988803 5.874700 1.100056 5.029777 4.596233 7.400664 6.816562 8.692461 8.825292 8.990860 4.232007 5.716220 7.723879 5.599789 6.876685 6.061407 1.792605 1.811838 0.000000 0.2624684 0.1555814 0.1069894 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15400 NPrTT= 78747 LenC2= 13622 LenP2D= 43134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 3.36D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1099.90315902940 -1099.86235160654 0.040807422858 -1100.14784480335 -0.285493196805 -1100.19877706789 -0.050932264548 -1100.29762951098 -0.098852443086 -1100.30140014675 -0.003770635770 -1100.30169626220 -0.000296115454 -1100.30188955980 -0.000193297599 -1100.30190232648 -0.000012766679 -1100.30190373470 -0.000001408224 -1100.30190384756 -0.000000112851 -1100.30190387629 -0.000000028737 -1100.30190388005 -0.000000003756 -1100.30190388030 -0.000000000255 -1100.30190388031 -0.000000000005 -1100.30190388035 -0.000000000039 -1100.30190388 16 1.087465394947e+03 -6.727414315483e+03 2.458561697234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 245493 IEndB= 245493 NGot= 402653184 MDV= 402499134 LenX= 402499134 LenY= 402424164 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. -5.96296067e-01 3.25169519e-01 2.54276909e-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 35 8 8 8 8 8 7 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 -0.017416630 -0.008631204 -0.004756231 0.006741226 -0.013787718 0.009025247 -0.003687880 0.007700576 -0.017603327 0.008266080 -0.017083176 -0.013068323 -0.043471317 0.049726358 -0.023139763 0.015682752 0.004936303 0.066813560 0.002746434 -0.009499481 -0.012923201 -0.001139659 -0.003444919 -0.000439410 0.002483329 -0.005490221 0.001247802 0.018554572 0.009610176 0.002780356 -0.003411230 -0.000121919 0.000111002 0.003351878 0.000826899 0.013185772 -0.002279686 -0.004709556 -0.008705595 -0.005664419 0.001063133 0.003565485 -0.014567517 -0.009238706 -0.009710006 0.014678427 -0.001340595 -0.006430111 0.016772789 0.008318542 0.005881506 -0.021536667 -0.003959977 0.001172250 0.032860096 -0.036656133 0.018744655 -0.012569675 -0.000020229 -0.049039411 0.018834214 0.004843914 0.002136128 0.000919077 0.008154902 0.010261928 -0.005469809 -0.008806388 0.020390283 -0.006141951 0.020087539 -0.008453013 0.009522448 -0.007471898 0.002604823 -0.004456709 -0.001294573 -0.011274837 -0.003714018 0.007970817 -0.007344039 -0.001888272 0.001686211 0.006908616 0.000036297 0.001310939 0.002362436 0.001316550 0.000708639 0.000582441 -0.005644166 -0.001238262 -0.000444502 0.003015331 0.000825247 -0.000174614 0.000351853 0.002487626 0.003520233 -0.000086544 -0.000508041 -0.000707771 -0.001691925 0.002274539 -0.000379051 -0.000243846 0.002659510 -0.003870915 -0.002120136 0.001724055 -0.000716988 -0.000316011 -0.000619399 0.002349204 0.001162425 -0.003247714 0.002710243 0.000222286 0.000254181 0.002827137 0.066813560 0.013368981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.32393355534 -1100.32399444183 -0.000060886485 -1100.32399374998 0.000000691851 -1100.32399476042 -0.000001010442 -1100.32399484771 -0.000000087296 -1100.32399488422 -0.000000036510 -1100.32399488495 -0.000000000727 -1100.32399488511 -0.000000000154 -1100.32399488513 -0.000000000020 -1100.32399489 9 1.086399227946e+03 -6.696112994500e+03 2.443460343217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 245493 IEndB= 245493 NGot= 402653184 MDV= 402499134 LenX= 402499134 LenY= 402424164 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821852 -18.818245 -18.782436 -18.776960 -18.775990 -14.006709 -10.046816 -10.044743 -9.994970 -9.991551 -9.990520 -9.985967 -9.952873 -9.946121 -9.942772 -9.942102 -9.939586 -9.930583 -9.925493 -9.918903 -9.918049 -9.916368 -9.913434 -1.026257 -1.017294 -0.957605 -0.950653 -0.942823 -0.874889 -0.814291 -0.782500 -0.749815 -0.741287 -0.718343 -0.708135 -0.691512 -0.681049 -0.667267 -0.614872 -0.600018 -0.582794 -0.566638 -0.547011 -0.535990 -0.523106 -0.490723 -0.484636 -0.480286 -0.465631 -0.455442 -0.449219 -0.441648 -0.437334 -0.427523 -0.421111 -0.415443 -0.410864 -0.402748 -0.398651 -0.389805 -0.384149 -0.380103 -0.375477 -0.373023 -0.369245 -0.365817 -0.351445 -0.348497 -0.344251 -0.331568 -0.327962 -0.321139 -0.317363 -0.307962 -0.302023 -0.289179 -0.280460 -0.269346 -0.265980 -0.259609 -0.249319 -0.245890 -0.244745 -0.239231 -0.221067 -0.211384 -0.099478 -0.081690 -0.065575 -0.060445 -0.053541 -0.041362 0.011805 0.023707 0.024841 0.029044 0.046722 0.050331 0.067376 0.081493 0.089340 0.100489 0.107325 0.109263 0.113592 0.119400 0.122086 0.125730 0.129020 0.132222 0.137840 0.141809 0.149669 0.153069 0.156268 0.158140 0.162337 0.166504 0.171559 0.176602 0.178432 0.181215 0.189368 0.197953 0.207083 0.210682 0.215841 0.223992 0.232095 0.236476 0.244860 0.249616 0.257175 0.258925 0.261980 0.263346 0.272566 0.278253 0.279851 0.290130 0.295486 0.306473 0.309060 0.320937 0.327480 0.331883 0.334028 0.338221 0.348079 0.352260 0.358173 0.364444 0.366931 0.369192 0.372258 0.377216 0.383036 0.390165 0.393448 0.397033 0.401387 0.407407 0.416339 0.430167 0.433988 0.438507 0.445583 0.446049 0.460621 0.462469 0.475762 0.483594 0.488119 0.498260 0.509857 0.520521 0.534297 0.537765 0.542019 0.554182 0.561157 0.576272 0.586595 0.602981 0.606515 0.619565 0.628319 0.633372 0.639119 0.655997 0.662021 0.677953 0.682294 0.697576 0.714447 0.740065 0.763233 0.773830 0.785715 0.796459 0.807516 0.816125 0.831896 0.845896 0.850063 0.857967 0.869949 0.871630 0.896369 0.912455 0.927489 0.935097 0.946231 0.950803 0.964552 0.980452 0.990569 1.004813 1.012654 1.034334 1.049617 1.060923 1.068001 1.084867 1.086771 1.098716 1.114292 1.135422 1.144202 1.169262 1.176869 1.193055 1.212053 1.222648 1.239232 1.282417 1.304253 1.317054 1.336773 1.381184 1.433843 1.456612 1.483624 1.496471 1.646059 1.667751 1.723920 1.753381 1.826338 7.323618 22.290537 22.368227 22.375869 22.456125 22.491362 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21445 0.76717 1.03956 1.27544 1.33408 0.27832 0.47095 0.52939 0.02433 0.02986 0.02939 1.13242 0.85925 0.95102 0.91131 1.12832 1.20735 1.07668 0.31205 0.38766 0.28933 1.13246 0.85919 0.95374 0.91471 1.23760 0.99868 1.16318 0.44395 0.21434 0.33732 1.13234 0.85944 0.94490 0.92151 1.12413 1.05474 1.26286 0.35898 0.30829 0.47413 1.13252 0.85916 0.97373 0.86904 1.15130 1.04770 1.18067 0.39048 0.29008 0.35674 1.13252 0.85915 0.97217 0.87389 1.05536 1.25302 1.07074 0.38935 0.41844 0.24495 1.15980 0.83025 0.89168 0.76061 1.04733 0.88050 0.98249 0.14945 0.14720 0.16252 1.17441 0.81389 0.73811 0.59574 0.89737 0.91093 0.75146 0.09444 0.02950 -0.00469 1.17440 0.81378 0.73277 0.69988 0.88229 0.69500 0.98451 0.06086 0.03682 0.19442 1.17455 0.81383 0.72501 0.82044 0.74655 0.87956 0.90787 0.23121 0.19097 0.19167 1.17439 0.81396 0.73557 0.59464 0.91308 0.79320 0.85829 0.16583 0.02842 0.09669 1.17429 0.81373 0.74324 0.47237 0.88885 0.85815 0.86458 -0.13425 0.09637 -0.01975 1.17436 0.81374 0.75331 0.45765 0.89151 0.83890 0.86387 -0.07504 0.09181 -0.04135 1.17432 0.81374 0.74998 0.49069 0.90831 0.83658 0.87023 -0.16709 0.09585 -0.00690 1.17437 0.81399 0.75311 0.57240 0.90275 0.84375 0.87392 0.01819 0.20299 0.20924 1.17437 0.81380 0.76274 0.41358 0.86501 0.83635 0.87919 0.10999 0.13347 0.09835 1.17440 0.81396 0.75618 0.56471 0.94141 0.81068 0.85520 0.09748 0.15948 0.15664 1.17438 0.81395 0.75654 0.55622 0.94439 0.80381 0.86425 0.06910 0.15126 0.15877 1.17471 0.81396 0.81769 0.21742 0.75034 0.78312 0.88137 0.10219 0.08011 0.03373 1.17472 0.81392 0.81863 0.22117 0.73077 0.86247 0.82079 0.13443 0.02459 0.05562 1.17439 0.81407 0.75404 0.53514 0.90953 0.82830 0.87615 -0.05714 0.21390 0.16149 1.17444 0.81414 0.77054 0.51048 0.95100 0.79870 0.82833 0.17187 0.18367 0.16736 1.17415 0.81433 0.72668 0.72382 0.93982 0.94688 0.86494 0.21050 0.21039 0.15654 1.17415 0.81432 0.72658 0.72565 0.93033 0.87381 0.94786 0.21489 0.15413 0.20743 0.50117 0.19543 0.50288 0.20805 0.50622 0.14865 0.51037 0.23563 0.51013 0.19704 0.51099 0.22213 0.47901 0.16241 0.51509 0.20209 0.51333 0.25351 0.51606 0.24039 0.50011 0.23654 0.50392 0.24031 0.50455 0.24781 0.49827 0.22575 0.50427 0.24541 0.50481 0.25255 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 Br O O O O O N 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 0.007074 -0.255378 -0.255169 -0.441323 -0.251424 -0.269613 -0.011820 -0.001174 -0.274724 -0.681666 -0.174069 0.242404 0.231235 0.234289 -0.364713 -0.086853 -0.330155 -0.292677 0.345371 0.342890 -0.209868 -0.370520 -0.768070 -0.769158 0.303408 0.289070 0.345130 0.253999 0.292824 0.266877 0.358576 0.282821 0.233154 0.243551 0.263350 0.255772 0.247641 0.275977 0.250320 0.242640 0.00000 -5.11813598e-01 3.44648605e-01 4.46797214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3009 0.8760 1.1356 1.9363 -155.1683 -143.5398 -143.9777 6.0243 3.4884 0.5126 -7.6064 4.0221 3.5842 6.0243 3.4884 0.5126 53.7957 188.1591 83.0166 19.9804 57.2256 81.2245 -4.6895 21.9679 26.5913 17.8025 -6364.3832 -3054.1039 -2165.9300 -419.8580 617.0738 -623.9158 -650.8316 487.0914 -688.6965 -1488.4651 -1263.9553 -883.4344 -169.2164 245.5930 -154.2921 0 -1100.3239949 9.482E-9 3.063E-5 -5.6551441,2.9903665,2.6647776,4.4789027,2.5935389,0.3811338 C01 [X(C17H16Br1N1O5)] -0.5118136 0.3446486 0.4467972 @ 0.000005526 -0.000004437 -0.000006565 0.000003752 -0.000038713 -0.000011193 -0.000067387 0.000166322 0.000008957 -0.000024724 -0.000021569 0.000025867 0.000005498 0.000004521 -0.000012093 0.000012984 -0.000014715 0.000078700 -0.000006027 0.000010439 -0.000016734 -0.000025692 0.000068796 0.000041643 0.000054391 -0.000148349 0.000020233 0.000031491 -0.000006280 -0.000004431 -0.000004043 -0.000039658 -0.000029512 -0.000017434 0.000007007 0.000025078 -0.000001987 0.000000253 0.000012765 0.000009817 0.000002310 -0.000005367 -0.000006876 -0.000008222 -0.000015183 0.000006064 0.000015291 -0.000008808 0.000017530 -0.000000737 0.000003351 -0.000019783 0.000000341 0.000007891 -0.000013690 0.000026516 -0.000000825 0.000007680 -0.000054926 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AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000190579 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.08959999999973 0 1 AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11845.inp" -scrdir="/scratch/" chk=000190579-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 000190579 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 79 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000079 0.080663 0.027362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.9293803399 273 635 273 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.08959999999973 AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248537 0.000000 5.216939 3.300923 0.000000 3.242161 4.926516 5.302088 0.000000 4.392878 2.338476 3.274253 6.366555 0.000000 6.479681 3.540191 2.338352 7.112083 3.383153 0.000000 8.450388 7.318950 5.438411 6.321816 8.484721 6.339892 0.000000 2.924916 1.484395 2.444231 3.819240 2.773543 3.653571 6.378611 0.000000 4.374269 2.467426 1.510739 4.336143 3.515589 2.794717 5.047775 1.555162 0.000000 2.047448 2.435450 3.694794 2.492832 4.084749 5.065637 6.450140 1.523679 2.564105 0.000000 2.937423 3.804538 3.855010 1.458740 5.084588 5.714859 5.760594 2.511737 2.964536 1.541747 0.000000 4.855738 3.734418 2.448508 3.702451 4.962771 3.980814 3.790511 2.608416 1.515407 2.850594 2.544853 0.000000 4.325590 4.245242 3.456151 2.416227 5.577046 5.258021 4.233854 2.950456 2.546149 2.491070 1.527956 1.404721 0.000000 6.276513 4.866074 3.118243 4.839736 6.009347 4.198706 2.496812 3.930315 2.551690 4.247223 3.869069 1.443565 2.460953 0.000000 5.414411 5.637021 4.655232 2.722245 6.997610 6.437540 3.693764 4.377231 3.863046 3.745664 2.547837 2.465342 1.430634 2.848978 0.000000 7.076144 6.133479 4.418185 4.994789 7.358496 5.623235 1.390748 5.099582 3.879247 5.092617 4.371873 2.495792 2.844353 1.449628 2.450194 0.000000 6.685214 6.434691 5.034809 4.096089 7.761109 6.586912 2.412853 5.257292 4.372829 4.869543 3.834768 2.857570 2.451311 2.487385 1.391944 1.430970 0.000000 7.178788 5.153322 3.237241 6.164381 6.079868 3.525136 2.860307 4.520286 2.984660 5.177308 5.084648 2.540587 3.800982 1.435840 4.282394 2.459197 3.773248 0.000000 4.014712 1.411769 3.588905 6.095925 1.249358 3.401588 8.303878 2.467467 3.318582 3.641048 4.907228 4.767430 5.387952 5.819136 6.812084 7.172967 7.576360 5.894402 0.000000 6.151094 3.655050 1.407894 6.624424 3.137958 1.252720 6.154624 3.335552 2.487755 4.768551 5.176153 3.607260 4.772049 3.969238 5.950532 5.340377 6.180087 3.565691 3.520567 0.000000 8.526277 6.509181 4.518768 7.264359 7.398978 4.572754 2.447184 5.913140 4.379958 6.502667 6.302157 3.794538 4.905400 2.446813 5.071762 2.781613 4.212257 1.395865 7.221966 4.689282 0.000000 9.050946 7.446113 5.445327 7.287540 8.473511 5.885286 1.346407 6.680679 5.209342 7.010180 6.543494 4.246075 5.036475 2.805148 4.790263 2.341444 3.636302 2.439927 8.296419 5.860174 1.430842 0.000000 4.905457 2.393435 4.906937 7.225242 2.469684 4.117076 9.304698 3.777092 4.527382 4.746338 6.155734 5.946896 6.615425 6.881998 8.008688 8.248498 8.721947 6.795583 1.507260 4.590171 8.039792 9.189237 0.000000 7.023392 4.823811 2.392764 7.572032 3.614533 2.468807 7.060846 4.440975 3.793345 5.865701 6.119638 4.775688 5.805377 5.088795 6.913704 6.331585 7.131603 4.679990 4.388515 1.506163 5.623556 6.734867 5.454489 0.000000 3.012367 2.118485 2.365485 4.149925 2.324764 3.866651 6.934219 1.106543 2.169622 2.174356 2.815369 3.202390 3.438664 4.513358 4.833081 5.654765 5.762542 5.088488 2.522683 3.256786 6.471244 7.242806 3.998043 4.024180 0.000000 4.938555 2.403642 2.119296 5.123169 3.660830 2.270940 5.181952 2.165818 1.106332 3.184805 3.855022 2.178235 3.353789 2.778003 4.565785 4.180012 4.890843 2.771850 3.213374 2.497138 4.111939 5.122387 4.129817 3.982365 2.938185 0.000000 2.545301 2.646456 4.319198 2.742716 4.717616 5.346799 6.368874 2.204820 2.947259 1.101679 2.197541 3.081645 2.785352 4.301784 3.861050 5.075736 4.875919 5.188690 4.015678 5.280851 6.442673 6.915674 4.854051 6.533828 3.107720 3.252792 0.000000 3.081356 4.099560 3.708096 2.115588 4.857004 5.797559 6.240823 2.707051 3.242592 2.163351 1.113938 3.022484 2.178464 4.334616 3.124304 4.874014 4.363438 5.486891 4.949672 5.053281 6.716821 6.994625 6.324776 5.750385 2.548802 4.274964 3.094843 0.000000 5.409926 6.222896 5.514508 2.315295 7.599419 7.391249 4.581104 4.955426 4.715792 4.056250 2.708732 3.436104 2.170610 3.940256 1.092124 3.449804 2.170571 5.373836 7.416800 6.860716 6.139081 5.764231 8.616178 7.770220 5.337984 5.470416 4.177427 3.228891 0.000000 7.572867 7.503901 6.086116 4.742253 8.845191 7.623828 2.593991 6.325772 5.466295 5.843412 4.725224 3.951148 3.456360 3.464595 2.178575 2.166619 1.093875 4.624426 8.663237 7.215020 4.808690 3.935795 9.799132 8.111974 6.812448 5.961508 5.805138 5.226292 2.539079 0.000000 2.691289 5.014177 5.781663 0.993502 6.357976 7.556355 7.299409 4.040781 4.859634 2.648009 2.003651 4.471357 3.279809 5.707063 3.707093 5.959073 5.086546 6.980007 6.093996 7.062014 8.139570 8.234382 7.172793 7.953614 4.251266 5.640678 2.968167 2.386263 3.246661 5.719357 0.000000 6.975855 4.557474 2.767227 6.475565 5.304613 2.486290 3.954298 4.153858 2.656386 5.075583 5.261732 2.812427 4.203535 2.206554 4.968115 3.466984 4.682820 1.094317 5.119354 2.741538 2.157943 3.434104 5.937120 3.956259 4.691722 2.187206 5.127607 5.603108 6.041540 5.608785 7.191267 0.000000 9.303061 7.010052 5.049441 8.265265 7.749786 4.633324 3.417393 6.580454 5.048344 7.312662 7.243840 4.704420 5.903653 3.449180 6.151382 3.874824 5.305017 2.171823 7.580931 4.919382 1.094325 2.190233 8.271179 5.757229 7.117624 4.620786 7.239108 7.631141 7.224107 5.872414 9.112537 2.499721 0.000000 10.139643 8.498818 6.463035 8.300238 9.494460 6.760257 2.078196 7.769009 6.286623 8.097958 7.610962 5.342027 6.094479 3.901764 5.738309 3.322361 4.489998 3.435087 9.322178 6.781380 2.198313 1.096738 10.168048 7.572931 8.325406 6.151101 7.973283 8.057316 6.655447 4.583414 9.260569 4.342873 2.526262 0.000000 5.719547 2.809535 4.925687 7.710225 3.042278 3.648509 9.020513 4.165158 4.557004 5.227091 6.590040 5.959518 6.812104 6.691926 8.163887 8.084558 8.717167 6.395987 2.138733 4.394485 7.538913 8.762208 1.105522 5.344958 4.525387 3.921415 5.217047 6.841803 8.872761 9.787165 7.779865 5.466662 7.650377 9.682933 0.000000 4.566738 2.525727 5.539805 7.020867 3.274465 4.930454 9.557342 3.980447 4.892588 4.620116 6.127101 6.180922 6.695700 7.174995 8.042456 8.464289 8.824934 7.214983 2.161005 5.416647 8.464564 9.531819 1.101303 6.396765 4.356826 4.497825 4.548424 6.422642 8.564172 9.873072 6.895582 6.447731 8.761154 10.521002 1.784203 0.000000 5.491465 3.319278 5.544902 8.034139 2.655093 4.714638 10.244010 4.584334 5.386021 5.587704 6.955953 6.849091 7.500513 7.800555 8.915681 9.186835 9.659433 7.677538 2.145172 5.105465 8.912767 10.099931 1.099732 5.712070 4.585374 5.065648 5.804259 6.994520 9.499929 10.744380 7.905980 6.774613 9.094975 11.071236 1.791594 1.809880 0.000000 6.683845 4.668531 2.829941 7.637926 2.993023 3.007548 7.942980 4.396948 4.138321 5.832731 6.201593 5.275202 6.158258 5.828461 7.361595 7.095121 7.758851 5.570922 3.988506 2.125366 6.615125 7.711316 5.056976 1.105938 3.782881 4.401680 6.586707 5.727468 8.127198 8.766011 7.885689 4.823774 6.792928 8.591733 5.121836 6.030336 5.144608 0.000000 7.249609 5.419994 2.508315 7.421320 4.339065 3.289474 6.710690 4.750700 4.014203 6.035337 6.009573 4.700857 5.613348 4.937626 6.579618 6.016317 6.745283 4.672143 5.154799 2.163182 5.532974 6.477029 6.354249 1.101089 4.257011 4.417319 6.777516 5.533674 7.403913 7.659440 7.851863 4.172750 5.762517 7.291623 6.313475 7.237898 6.648694 1.785961 0.000000 8.000402 5.562058 3.311591 8.583284 4.320833 2.665422 7.501529 5.356937 4.613694 6.814905 7.128697 5.583493 6.718044 5.698633 7.783906 6.932702 7.871258 5.035043 5.025226 2.148690 5.791124 6.988803 5.874700 1.100056 5.029777 4.596234 7.400663 6.816562 8.692461 8.825292 8.990860 4.232007 5.716220 7.723879 5.599788 6.876684 6.061407 1.792605 1.811838 0.000000 C17H16BrNO5 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 0 378.08959999999973 AuxInfo=1/0/N:24,23,21,18,15,17,22,20,19,14,13,16,12,10,11,9,8,1,7,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40BrOOOO1O1N2CCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s4s10;s9;s11s12;s12;s13;s7s14;s15s16;s14;s2s5;s3s6;s18;s7s21;s19;s20;s8;s9;s10;s11;s15;s17;s4;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624684 0.1555813 0.1069894 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= 15400 NPrTT= 78747 LenC2= 13622 LenP2D= 43134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 3.36D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1099.92965457619 -1099.81224929974 0.117405276452 -1100.14315033179 -0.330901032049 -1100.18467478315 -0.041524451360 -1100.31760056183 -0.132925778689 -1100.32317710482 -0.005576542985 -1100.32362390260 -0.000446797784 -1100.32395753128 -0.000333628673 -1100.32398632484 -0.000028793563 -1100.32398901526 -0.000002690423 -1100.32398933910 -0.000000323842 -1100.32398939001 -0.000000050904 -1100.32398939609 -0.000000006079 -1100.32398939645 -0.000000000359 -1100.32398939652 -0.000000000076 -1100.32398939653 -0.000000000010 -1100.32398940 16 1.086399151786e+03 -6.696112622879e+03 2.443460101356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 245941 IEndB= 245941 NGot= 402653184 MDV= 402498686 LenX= 402498686 LenY= 402423716 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652507 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= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.63D+02 1.06D+01. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.58D+02 2.42D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 7.64D-01 6.18D-02. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.49D-04 1.43D-03. 102 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 8.66D-08 2.84D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 9.17D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.72D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.58D-15 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.481 -11.893 250.406 14.848 -14.138 137.985 516.724 -35.847 484.555 47.608 -51.188 267.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7534.700S 2017-10-18T09:44:32.000+02:00 -18.82184 -18.81822 -18.78245 -18.77695 -18.77599 -14.00672 -10.04681 -10.04474 -9.99498 -9.99156 -9.99053 -9.98597 -9.95287 -9.94613 -9.94279 -9.94212 -9.93958 -9.93059 -9.92551 -9.91891 -9.91806 -9.91637 -9.91343 -1.02625 -1.01729 -0.95761 -0.95065 -0.94282 -0.87489 -0.81430 -0.78250 -0.74982 -0.74129 -0.71835 -0.70813 -0.69151 -0.68105 -0.66727 -0.61487 -0.60002 -0.58280 -0.56664 -0.54701 -0.53599 -0.52310 -0.49073 -0.48464 -0.48029 -0.46563 -0.45544 -0.44922 -0.44165 -0.43733 -0.42752 -0.42111 -0.41544 -0.41086 -0.40275 -0.39865 -0.38980 -0.38415 -0.38011 -0.37548 -0.37303 -0.36924 -0.36582 -0.35144 -0.34850 -0.34425 -0.33157 -0.32796 -0.32114 -0.31737 -0.30796 -0.30203 -0.28918 -0.28046 -0.26934 -0.26598 -0.25960 -0.24932 -0.24589 -0.24474 -0.23923 -0.22108 -0.21139 -0.09948 -0.08169 -0.06557 -0.06045 -0.05354 -0.04136 0.01179 0.02371 0.02484 0.02904 0.04671 0.05032 0.06738 0.08148 0.08934 0.10049 0.10732 0.10926 0.11359 0.11940 0.12209 0.12574 0.12902 0.13223 0.13784 0.14180 0.14965 0.15306 0.15628 0.15813 0.16235 0.16650 0.17156 0.17660 0.17842 0.18121 0.18936 0.19794 0.20706 0.21068 0.21585 0.22399 0.23208 0.23649 0.24486 0.24962 0.25716 0.25894 0.26194 0.26331 0.27255 0.27823 0.27984 0.29013 0.29546 0.30642 0.30904 0.32093 0.32748 0.33187 0.33400 0.33820 0.34807 0.35224 0.35816 0.36446 0.36691 0.36918 0.37227 0.37722 0.38306 0.39015 0.39344 0.39702 0.40138 0.40736 0.41633 0.43013 0.43397 0.43850 0.44554 0.44602 0.46061 0.46243 0.47576 0.48358 0.48807 0.49826 0.50984 0.52051 0.53430 0.53773 0.54202 0.55418 0.56116 0.57624 0.58657 0.60298 0.60649 0.61955 0.62832 0.63336 0.63912 0.65599 0.66203 0.67795 0.68225 0.69758 0.71444 0.74004 0.76321 0.77381 0.78572 0.79646 0.80753 0.81610 0.83190 0.84588 0.85006 0.85798 0.86995 0.87162 0.89635 0.91246 0.92748 0.93508 0.94621 0.95080 0.96456 0.98046 0.99055 1.00481 1.01268 1.03435 1.04962 1.06093 1.06801 1.08487 1.08678 1.09870 1.11427 1.13542 1.14418 1.16926 1.17686 1.19302 1.21204 1.22263 1.23924 1.28239 1.30426 1.31703 1.33673 1.38120 1.43384 1.45660 1.48357 1.49647 1.64610 1.66777 1.72394 1.75337 1.82630 7.32363 22.29053 22.36824 22.37587 22.45612 22.49136 22.54648 22.58036 22.59141 22.59817 22.60854 22.61169 22.63246 22.67136 22.68140 22.72947 22.73970 22.79903 31.53714 41.48890 41.51679 41.52075 41.53249 41.54596 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 Br O O O O O N 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 0.006998 -0.255333 -0.255158 -0.441249 -0.251439 -0.269591 -0.011682 -0.001022 -0.275116 -0.681507 -0.174208 0.242118 0.231014 0.234455 -0.364581 -0.087184 -0.330022 -0.292697 0.345452 0.343028 -0.209829 -0.370556 -0.768067 -0.769168 0.303440 0.289296 0.345115 0.254062 0.292813 0.266845 0.358588 0.282831 0.233157 0.243551 0.263346 0.255761 0.247635 0.275964 0.250321 0.242619 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 Br O O O O O N C C C C C C C C C C C C C C C C C 0.006998 -0.255333 -0.255158 -0.082661 -0.251439 -0.269591 -0.011682 0.302418 0.014180 -0.336392 0.079853 0.242118 0.231014 0.234455 -0.071768 -0.087184 -0.063177 -0.009866 0.345452 0.343028 0.023327 -0.127005 -0.001325 -0.000264 0.00000 3.57429084e-01 6.72501283e-01 7.70875199e-03 2.98480971e+02 -1.18931078e+01 2.50405978e+02 1.48480861e+01 -1.41379463e+01 1.37984682e+02 -9.3366 -4.1689 -0.0001 0.0006 0.0007 2.5517 19.5360 33.3872 40.3243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4633 33.2751 40.3017 46.1961 55.9355 63.2307 73.0179 77.8505 87.7170 114.4853 115.3532 140.4533 173.3828 178.7870 187.6960 205.9589 216.7892 258.7904 274.8569 285.8279 297.2693 354.3518 366.5171 383.3196 399.8501 439.9840 450.8322 468.2885 484.8800 504.0603 525.6596 543.6497 550.5695 562.3736 574.2022 592.5363 612.2982 617.2206 632.2651 668.8944 685.6698 744.4546 775.9774 796.1953 815.1916 832.4993 846.8562 866.1822 885.3996 903.0267 910.4886 946.1311 947.3173 990.3341 995.4356 997.8502 1000.8136 1004.4327 1034.3847 1041.1856 1043.0503 1044.6756 1073.6645 1079.9698 1130.4343 1149.3769 1169.5225 1180.9069 1182.7197 1184.2441 1200.1312 1208.7086 1232.3069 1241.1259 1255.5418 1279.0211 1287.4039 1318.8382 1328.5613 1340.6838 1360.6716 1364.1753 1378.9647 1381.4563 1385.5872 1388.4883 1419.1527 1451.8826 1452.1031 1453.3793 1454.0110 1465.2864 1497.0978 1559.9138 1590.1149 1619.4279 1643.1912 1659.6887 2931.3118 3005.0536 3007.2451 3021.5719 3030.7848 3093.5569 3100.7211 3100.8653 3124.6537 3142.4071 3143.9805 3144.9231 3163.2995 3167.7702 3187.3318 3517.0319 6.1958 1.5211 8.5146 8.4477 3.5013 2.2505 4.3930 5.4823 5.0898 1.6978 2.1042 5.1937 5.3532 11.1804 9.1188 8.3234 5.4433 5.0876 5.1536 4.9600 4.9480 4.3980 5.7019 1.1955 4.1386 3.8039 5.3654 4.3551 4.6672 4.4791 5.4998 3.4112 3.7075 3.3085 3.9105 5.2829 5.5606 6.1299 5.5597 4.8127 5.2599 3.3492 3.3577 2.4438 2.8052 4.4583 4.6316 1.7531 5.8630 6.4071 4.8680 2.1950 2.5478 2.0656 1.3618 1.9587 1.4610 3.6074 4.3305 2.5520 1.7329 1.6906 2.6549 4.6896 3.4264 1.3138 1.3024 1.9948 1.5147 1.5642 2.9460 1.5233 2.0197 1.3846 2.0402 1.3999 1.2770 1.3072 1.4849 1.8740 1.8065 1.8195 2.0319 1.3045 1.2979 2.5944 2.9168 1.0581 1.0552 1.0555 1.0558 3.3527 3.8327 7.5618 6.0367 7.3001 9.7204 9.8372 1.0819 1.0383 1.0383 1.0831 1.0839 1.0873 1.0941 1.0942 1.0895 1.1026 1.1022 1.0902 1.0890 1.0995 1.0967 1.0653 0.0014 0.0010 0.0081 0.0106 0.0065 0.0053 0.0138 0.0196 0.0231 0.0131 0.0165 0.0604 0.0948 0.2106 0.1893 0.2080 0.1507 0.2008 0.2294 0.2387 0.2576 0.3254 0.4513 0.1035 0.3899 0.4339 0.6425 0.5627 0.6465 0.6705 0.8954 0.5940 0.6622 0.6165 0.7596 1.0928 1.2283 1.3759 1.3095 1.2687 1.4570 1.0936 1.1912 0.9127 1.0983 1.8205 1.9570 0.7749 2.7080 3.0783 2.3777 1.1577 1.3471 1.1936 0.7950 1.1491 0.8622 2.1443 2.7299 1.6300 1.1108 1.0871 1.8031 3.2226 2.5798 1.0226 1.0496 1.6390 1.2484 1.2925 2.5000 1.3112 1.8071 1.2566 1.8949 1.3493 1.2470 1.3396 1.5443 1.9846 1.9706 1.9950 2.2765 1.4668 1.4681 2.9469 3.4611 1.3141 1.3109 1.3136 1.3151 4.2413 5.0613 10.8411 8.9930 11.2799 15.4636 15.9653 5.4773 5.5243 5.5325 5.8263 5.8660 6.1309 6.1979 6.1988 6.2671 6.4147 6.4189 6.3532 6.4203 6.5007 6.5644 7.7635 0.0451 3.7439 0.1051 1.7305 0.6019 6.3882 0.6072 0.8783 0.5016 0.0682 0.4584 1.2450 4.0830 2.8432 4.5253 1.2908 5.6783 7.3172 3.6894 9.0411 9.9782 13.8724 1.3543 137.6611 3.0216 4.8017 14.4495 28.7149 39.6253 7.3788 2.0904 5.7563 4.5930 3.9549 14.3871 8.4125 7.5636 8.0531 12.5532 7.3724 32.5407 7.4074 11.0863 22.6795 15.6429 20.5547 14.4488 47.4512 22.2369 139.0344 10.6424 23.7210 36.9063 13.8970 4.3572 90.4303 23.1575 29.1486 14.7274 5.0282 10.9920 5.7777 3.2549 35.1863 10.3103 14.5415 90.7502 45.4761 42.2330 2.8859 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