Gaussian 09 GINC-KIMIK2033 CBGUSER 000292402 EM64L-G09RevD.01 10-Apr-2018 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 288.2154999999998 0 1 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21899.inp" -scrdir="/scratch/" chk=000292402.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 000292402 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 18 19 14 18 19 15 20 21 6 7 24 25 8 10 9 11 9 12 13 14 26 15 27 16 28 17 29 16 17 30 31 22 23 32 33 34 35 36 37 23 38 39 1.1991 1.1994 1.4447 1.4501 1.4494 1.4247 1.489 1.489 1.5116 1.5134 1.1072 1.1062 1.4322 1.3807 1.4288 1.3799 1.4639 1.3862 1.3878 1.416 1.0907 1.4238 1.0855 1.4047 1.0881 1.3993 1.0887 1.4012 1.4135 1.0924 1.0871 1.5162 1.5163 1.1049 1.1022 1.1012 1.1012 1.1023 1.1047 1.3352 1.0802 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 18 15 15 20 6 6 6 7 7 24 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 12 12 14 13 13 15 1 1 3 2 2 3 4 4 4 32 32 33 4 4 4 35 35 36 18 18 23 19 19 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 18 19 19 20 21 21 7 24 25 24 25 25 8 10 10 9 11 11 9 12 12 8 13 13 14 26 26 15 27 27 16 28 28 17 29 29 10 16 16 11 17 17 14 30 30 15 31 31 3 22 22 3 23 23 32 33 34 33 34 34 35 36 37 36 37 37 23 38 38 22 39 39 125.1276 125.2224 109.6499 116.7573 116.7798 111.5046 102.9668 111.7052 111.9229 111.8 111.9787 106.5904 110.1242 128.526 121.3498 110.115 128.3181 121.5666 108.3062 120.0856 131.6082 108.4873 119.7455 131.7672 117.8087 120.9267 121.2595 118.6641 120.4349 120.8928 119.1643 121.0092 119.8265 119.3179 120.6823 119.9997 119.0151 119.6633 121.3216 119.8036 120.408 119.5075 120.2692 118.849 120.8781 121.1947 118.5171 120.2815 126.1856 128.5961 105.2178 126.2684 128.5028 105.228 109.5183 109.4734 113.7193 106.8014 108.5156 108.5772 113.7063 109.4865 109.5325 108.5468 108.5524 106.7798 109.948 119.8568 130.1952 109.9552 119.8566 130.1881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 14 14 19 19 14 14 18 18 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 7 7 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 3 3 10 10 4 4 11 11 1 1 3 3 2 2 3 3 18 18 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 10 16 10 16 1 22 1 22 2 23 2 23 11 17 11 17 32 33 34 32 33 34 35 36 37 35 36 37 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 26 14 26 8 13 8 13 15 27 15 27 7 13 7 13 16 28 16 28 17 29 17 29 3 16 3 16 4 17 4 17 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 23 38 23 38 22 39 22 39 19 39 19 39 160.1321 -19.8511 -19.9456 160.0712 0.1958 179.9701 -179.7369 0.0374 0.5192 -179.7835 -179.5482 0.149 -161.4165 24.7002 -25.8285 160.2882 -56.4358 -173.2198 65.149 165.7471 48.9631 -72.6681 -64.6688 173.7384 56.9648 73.138 -48.4547 -165.2283 0.2171 -179.7837 -119.9035 60.0956 120.6589 -59.3419 -0.1995 179.595 119.8558 -60.3496 -120.603 59.1915 -0.1596 179.8058 179.8412 -0.1934 -179.7057 -0.518 0.2934 179.481 0.1138 -179.8593 -179.697 0.3298 179.7518 0.7858 -0.4746 -179.4406 0.0282 179.9969 -179.9318 0.0369 -0.0867 179.9662 179.8694 -0.0777 -0.3119 179.8344 179.7222 -0.1315 179.893 -0.1241 0.7082 -179.3089 -173.3289 0.6097 5.6322 179.5708 0.2533 179.5593 -179.7989 -0.4928 0.4647 179.5296 -179.6806 -0.6157 179.8327 0.5409 -0.1501 -179.4419 173.2864 -5.7622 -0.615 -179.6636 179.5266 -0.3718 -0.2403 179.8613 179.3794 -0.5404 -0.3087 179.7715 0.3397 -179.7513 -179.7756 0.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 11677 LenP2D= 37269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.43D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00382 0.00600 0.00736 0.00838 0.00889 0.01044 0.01051 0.01335 0.01412 0.01514 0.01555 0.01649 0.01706 0.01721 0.01777 0.01889 0.01979 0.02011 0.02021 0.02049 0.02126 0.02132 0.02161 0.02162 0.02174 0.02177 0.02245 0.04395 0.04884 0.04953 0.06931 0.06958 0.07102 0.07147 0.07247 0.08508 0.09295 0.15443 0.15858 0.15973 0.15982 0.16000 0.16000 0.16000 0.16002 0.16002 0.16022 0.16024 0.16068 0.16133 0.16382 0.22423 0.22472 0.22707 0.23151 0.23404 0.23522 0.24176 0.24494 0.24702 0.24905 0.24983 0.25001 0.25016 0.25020 0.25413 0.25733 0.29623 0.29873 0.30334 0.30463 0.32813 0.32899 0.32980 0.33003 0.33250 0.33391 0.33434 0.33533 0.33594 0.34070 0.34565 0.34768 0.34853 0.34983 0.35062 0.35373 0.35566 0.35879 0.35973 0.36214 0.36244 0.37446 0.38562 0.38802 0.40247 0.40632 0.41831 0.43407 0.43942 0.44089 0.44622 0.46740 0.47085 0.47272 0.48315 0.51332 0.56347 0.85946 1.05226 RFO step: Lambda=-3.66462468D-08. 1 2 0.00072736 0.00000055 0.00000164 0.00000157 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 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 2.36980 2.37080 2.72400 2.70928 2.70768 2.64713 2.77308 2.77247 2.88252 2.88533 2.09340 2.09336 2.70306 2.64653 2.69887 2.64535 2.77748 2.67061 2.66889 2.68518 2.06592 2.71310 2.06722 2.66629 2.06974 2.65994 2.07156 2.68056 2.71416 2.06515 2.06609 2.84692 2.84654 2.09649 2.08141 2.09656 2.09696 2.08142 2.09677 2.56721 2.05977 2.05980 2.18915 2.18797 1.90607 2.09699 2.09540 2.09078 1.79611 1.94892 1.95280 1.95411 1.95377 1.86048 1.91745 2.25125 2.11447 1.91619 2.24520 2.12180 1.89568 2.09033 2.29717 1.89934 2.08058 2.30327 2.06972 2.11533 2.09800 2.08866 2.09083 2.10370 2.08480 2.11145 2.08692 2.09216 2.10904 2.08199 2.08773 2.08731 2.10814 2.11019 2.10794 2.06506 2.09877 2.09577 2.08852 2.11812 2.07190 2.09316 2.20851 2.21711 1.85756 2.20770 2.21727 1.85821 1.95246 1.90999 1.95244 1.88196 1.88239 1.88193 1.95269 1.91077 1.95238 1.88213 1.88149 1.88167 1.90153 2.11898 2.26267 1.90142 2.11909 2.26267 2.45823 -0.68454 -0.68091 2.45951 -0.00380 3.14103 3.13567 -0.00268 -0.00369 3.14029 3.14002 0.00081 -3.13803 0.00299 -0.00269 3.13833 -1.06105 3.13760 1.05311 2.08678 0.00224 -2.08225 -1.05727 3.14050 1.05585 2.07809 -0.00732 -2.09197 0.00304 -3.13374 -2.09587 1.05054 2.10348 -1.03330 -0.00213 3.13818 2.09322 -1.04966 -2.10190 1.03841 -0.00288 3.13867 3.13434 -0.00729 -3.13218 -0.00840 0.01470 3.13848 0.00052 3.14063 -3.13990 0.00022 -3.14034 0.00145 -0.00017 -3.14157 0.00147 -3.13839 -3.14007 0.00325 -0.00714 3.14051 3.13440 -0.00113 -0.00035 -3.14073 3.13936 -0.00102 3.13242 -0.00798 0.00846 -3.13194 3.14129 0.00026 -0.00050 -3.14154 0.01377 3.13902 -3.13380 -0.00855 0.00045 -3.14038 3.14084 0.00001 3.13652 0.01121 -0.00626 -3.13158 -3.14143 -0.00061 -0.00040 3.14043 -3.13459 0.00329 0.00375 -3.14157 -3.13759 -0.00007 0.00160 3.13912 -0.00326 -3.14034 -3.14073 0.00538 -0.00007 -0.00007 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00003 0.00001 -0.00005 0.00003 -0.00014 -0.00005 0.00012 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00011 0.00012 0.00000 -0.00017 -0.00005 -0.00027 -0.00014 0.00000 -0.00002 0.00010 0.00008 -0.00038 -0.00016 -0.00074 -0.00051 0.00103 0.00114 0.00105 0.00138 0.00149 0.00141 -0.00016 -0.00013 -0.00014 -0.00051 -0.00048 -0.00049 0.00005 -0.00003 -0.00006 -0.00014 -0.00005 -0.00014 -0.00007 0.00001 0.00003 0.00010 0.00002 0.00010 -0.00001 -0.00009 0.00006 -0.00002 0.00009 0.00000 0.00000 -0.00009 0.00006 -0.00006 0.00000 -0.00013 -0.00014 -0.00009 -0.00005 0.00000 -0.00003 0.00011 0.00006 0.00021 0.00003 0.00008 -0.00007 -0.00002 0.00016 0.00019 0.00000 0.00003 -0.00011 0.00001 -0.00003 0.00009 0.00041 0.00019 0.00036 0.00015 -0.00003 0.00005 -0.00008 0.00000 -0.00002 0.00014 -0.00005 0.00011 0.00012 0.00004 0.00001 -0.00007 -0.00038 -0.00053 -0.00016 -0.00032 0.00029 0.00021 0.00016 0.00009 0.00001 -0.00005 0.00003 -0.00003 -0.00012 -0.00006 -0.00003 0.00003 -0.00008 -0.00008 0.00002 0.00008 0.00009 0.00000 -0.00009 -0.00008 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 0.00001 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00007 0.00006 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00006 -0.00005 -0.00001 -0.00009 -0.00005 0.00013 0.00000 0.00008 -0.00006 0.00009 -0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00006 0.00006 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00017 -0.00006 0.00012 -0.00002 0.00003 0.00010 0.00003 -0.00004 -0.00007 0.00001 0.00002 0.00005 0.00003 -0.00007 0.00004 0.00002 -0.00006 0.00004 0.00049 0.00041 0.00063 0.00055 -0.00023 -0.00004 -0.00035 -0.00016 -0.00018 0.00011 -0.00007 0.00022 -0.00042 -0.00006 -0.00109 -0.00072 0.00148 0.00164 0.00148 0.00214 0.00231 0.00214 -0.00037 -0.00037 -0.00036 -0.00103 -0.00104 -0.00103 0.00006 0.00000 -0.00008 -0.00014 -0.00007 -0.00013 -0.00005 -0.00002 0.00008 0.00012 0.00006 0.00010 -0.00005 -0.00011 0.00000 -0.00005 0.00008 0.00003 0.00002 -0.00003 0.00002 -0.00022 -0.00001 -0.00025 -0.00007 -0.00021 -0.00003 -0.00017 0.00002 0.00031 0.00008 0.00037 0.00005 0.00009 -0.00002 0.00002 0.00029 0.00036 -0.00002 0.00005 -0.00006 0.00002 -0.00001 0.00007 0.00063 0.00028 0.00077 0.00041 -0.00002 0.00006 -0.00006 0.00002 -0.00005 0.00034 -0.00012 0.00027 0.00006 -0.00001 -0.00002 -0.00010 -0.00059 -0.00098 -0.00024 -0.00063 0.00021 0.00026 0.00003 0.00008 0.00008 0.00016 -0.00021 -0.00013 0.00011 0.00003 0.00005 -0.00002 2.36971 2.37072 2.72402 2.70936 2.70776 2.64713 2.77300 2.77239 2.88253 2.88534 2.09339 2.09338 2.70309 2.64654 2.69890 2.64535 2.77750 2.67061 2.66891 2.68522 2.06592 2.71314 2.06723 2.66634 2.06975 2.65997 2.07157 2.68056 2.71415 2.06514 2.06610 2.84699 2.84660 2.09648 2.08142 2.09660 2.09697 2.08143 2.09679 2.56716 2.05980 2.05983 2.18920 2.18792 1.90606 2.09690 2.09536 2.09090 1.79611 1.94900 1.95273 1.95419 1.95368 1.86046 1.91746 2.25124 2.11448 1.91619 2.24520 2.12179 1.89568 2.09032 2.29719 1.89933 2.08059 2.30326 2.06972 2.11528 2.09804 2.08864 2.09089 2.10366 2.08481 2.11146 2.08689 2.09216 2.10904 2.08199 2.08768 2.08737 2.10813 2.11017 2.10792 2.06510 2.09877 2.09572 2.08858 2.11809 2.07195 2.09314 2.20854 2.21711 1.85753 2.20772 2.21728 1.85819 1.95228 1.90993 1.95256 1.88194 1.88242 1.88203 1.95272 1.91073 1.95232 1.88214 1.88151 1.88172 1.90155 2.11891 2.26271 1.90144 2.11903 2.26271 2.45872 -0.68413 -0.68028 2.46005 -0.00403 3.14099 3.13533 -0.00284 -0.00387 3.14039 3.13996 0.00104 -3.13845 0.00293 -0.00377 3.13761 -1.05958 3.13924 1.05458 2.08891 0.00455 -2.08011 -1.05764 3.14013 1.05549 2.07706 -0.00836 -2.09300 0.00310 -3.13374 -2.09595 1.05039 2.10341 -1.03342 -0.00218 3.13816 2.09330 -1.04954 -2.10184 1.03850 -0.00293 3.13856 3.13434 -0.00735 -3.13210 -0.00837 0.01472 3.13845 0.00054 3.14041 -3.13990 -0.00004 -3.14042 0.00124 -0.00021 3.14145 0.00149 -3.13808 -3.13999 0.00363 -0.00709 3.14061 3.13438 -0.00111 -0.00006 -3.14037 3.13934 -0.00097 3.13236 -0.00796 0.00845 -3.13187 -3.14127 0.00053 0.00027 -3.14112 0.01376 3.13908 -3.13385 -0.00853 0.00040 -3.14005 3.14073 0.00028 3.13658 0.01119 -0.00628 -3.13168 3.14116 -0.00159 -0.00064 3.13980 -3.13437 0.00355 0.00377 -3.14149 -3.13751 0.00009 0.00140 3.13899 -0.00315 -3.14031 -3.14068 0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.005672 0.000727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.009977e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 18 19 14 18 19 15 20 21 6 7 24 25 8 10 9 11 9 12 13 14 26 15 27 16 28 17 29 16 17 30 31 22 23 32 33 34 35 36 37 23 38 39 1.254 1.2546 1.4415 1.4337 1.4328 1.4008 1.4675 1.4671 1.5254 1.5268 1.1078 1.1078 1.4304 1.4005 1.4282 1.3999 1.4698 1.4132 1.4123 1.4209 1.0932 1.4357 1.0939 1.4109 1.0953 1.4076 1.0962 1.4185 1.4363 1.0928 1.0933 1.5065 1.5063 1.1094 1.1014 1.1095 1.1097 1.1014 1.1096 1.3585 1.09 1.09 -DE/DX = -0.0001|-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 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 14 14 18 15 15 20 6 6 6 7 7 24 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 12 12 14 13 13 15 1 1 3 2 2 3 4 4 4 32 32 33 4 4 4 35 35 36 18 18 23 19 19 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 18 19 19 20 21 21 7 24 25 24 25 25 8 10 10 9 11 11 9 12 12 8 13 13 14 26 26 15 27 27 16 28 28 17 29 29 10 16 16 11 17 17 14 30 30 15 31 31 3 22 22 3 23 23 32 33 34 33 34 34 35 36 37 36 37 37 23 38 38 22 39 39 125.4289 125.3614 109.2096 120.1486 120.0578 119.7926 102.9096 111.6652 111.8869 111.962 111.9427 106.5977 109.862 128.9871 121.1503 109.7896 128.6403 121.5701 108.6145 119.7672 131.6182 108.824 119.2083 131.9677 118.5861 121.1993 120.2067 119.6712 119.7956 120.5331 119.4502 120.9773 119.5716 119.8717 120.8391 119.2892 119.6183 119.5939 120.7878 120.9048 120.7759 118.3193 120.2507 120.079 119.6637 121.3594 118.7113 119.9293 126.5384 127.0311 106.4302 126.4921 127.0403 106.4674 111.8675 109.4344 111.8666 107.8281 107.8528 107.8266 111.8806 109.4792 111.8633 107.8381 107.8014 107.8119 108.9494 121.4088 129.6413 108.9431 121.415 129.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 14 14 19 19 14 14 18 18 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 7 7 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 3 3 10 10 4 4 11 11 1 1 3 3 2 2 3 3 18 18 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 10 16 10 16 1 22 1 22 2 23 2 23 11 17 11 17 32 33 34 32 33 34 35 36 37 35 36 37 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 26 14 26 8 13 8 13 15 27 15 27 7 13 7 13 16 28 16 28 17 29 17 29 3 16 3 16 4 17 4 17 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 23 38 23 38 22 39 22 39 19 39 19 140.846 -39.2215 -39.0132 140.9193 -0.2177 179.9679 179.6607 -0.1537 -0.2113 179.9251 179.9102 0.0466 -179.7957 0.1714 -0.1539 179.8132 -60.7938 179.7712 60.3386 119.5635 0.1284 -119.3042 -60.5771 179.9375 60.4959 119.066 -0.4194 -119.861 0.1742 -179.55 -120.0846 60.1912 120.5206 -59.2035 -0.1218 179.8044 119.9324 -60.1413 -120.43 59.4963 -0.165 179.8326 179.5844 -0.4179 -179.4607 -0.4814 0.8425 179.8217 0.0296 179.9449 -179.9028 0.0125 -179.9284 0.0829 -0.0099 180.0015 0.0843 -179.8163 -179.913 0.1865 -0.4094 179.9381 179.5876 -0.0649 -0.0202 -179.9503 179.872 -0.0582 179.4744 -0.4573 0.4847 -179.447 -180.0175 0.0146 -0.0289 -179.9968 0.7892 179.8528 -179.5533 -0.4897 0.0259 -179.9307 179.9571 0.0005 179.7095 0.642 -0.3588 -179.4263 180.0092 -0.0347 -0.0229 179.9332 -179.5986 0.1882 0.2146 -179.9986 -179.7706 -0.004 0.0919 179.8586 -0.1869 -179.9283 -179.9506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643185 0.000000 2.365066 2.365574 0.000000 10.855127 10.003669 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2.823319 8.870409 2.862700 11.717406 11.760136 1.109453 3.282475 13.107377 13.129350 7.152402 6.921877 9.420902 4.677854 7.280023 4.672986 9.626890 2.309585 1.793426 1.786683 0.000000 11.349766 10.265714 10.154856 2.144124 5.124726 6.445801 4.196192 6.473177 5.210255 7.719027 2.866001 7.788931 5.193424 8.847312 2.823463 8.878570 4.179738 11.246299 10.717453 3.281358 1.109665 12.415937 12.140199 5.334852 5.018206 7.979703 2.324764 8.098737 6.200522 9.883191 4.666374 4.166486 3.345032 3.757683 0.000000 12.659134 11.541492 11.462974 2.107929 6.467382 7.718181 5.356982 7.559854 6.175139 9.050495 3.959175 8.804034 5.839673 10.107120 3.390826 9.998774 4.574488 12.577166 12.032773 2.574312 1.101441 13.778023 13.491893 6.567980 6.560710 9.387220 3.612407 8.964828 6.738119 10.958806 4.720252 3.347703 2.131789 3.349243 1.786990 0.000000 11.581059 10.003203 10.154160 2.143831 5.121755 6.445032 4.193637 6.472733 5.209443 7.720495 2.862602 7.788913 5.193978 8.847001 2.822602 8.876852 4.180756 11.361682 10.593603 3.285920 1.109562 12.475982 12.076242 5.023035 5.321925 7.980272 2.318359 8.099146 6.202041 9.882287 4.668918 3.765656 3.351437 4.168011 1.793130 1.786609 0.000000 2.830693 4.582125 3.386104 13.090673 8.409301 7.072968 9.432080 7.480928 8.940567 5.787045 10.817231 6.706410 9.982430 4.740016 11.715206 5.311489 11.305431 2.273588 3.404762 14.072091 13.671444 1.089986 2.218783 8.709476 8.539646 5.769652 11.297196 7.318474 9.879612 4.884173 12.124691 14.101310 15.076155 13.984513 13.386580 14.763870 13.500080 0.000000 4.581784 2.831087 3.385745 12.762058 7.775123 6.693463 9.037580 7.486098 8.873336 5.310700 10.356106 7.092831 10.102345 4.739044 11.450305 5.784496 11.304581 3.405032 2.273481 13.903877 13.121285 2.218796 1.089999 7.730830 7.931032 4.893110 10.638760 7.937544 10.232616 5.757540 12.241751 13.923672 14.831195 14.026483 12.865685 14.219764 12.743847 2.749301 0.000000 0.9370722 0.0963053 0.0892609 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= 245 245 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 11633 LenP2D= 37076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 243 243 244 244 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.860127561915 -991.938265723020 -0.078138161105 -991.910312120858 0.027953602162 -990.999515770990 0.910796349867 -990.999561503611 -0.000045732620 -983.205180787460 7.794380716150 -971.157691243949 12.047489543511 -991.252458385529 -20.094767141580 -992.165921500508 -0.913463114979 -992.141843178149 0.024078322359 -992.211999138834 -0.070155960685 -992.266067141542 -0.054068002708 -992.268348646136 -0.002281504594 -992.269608587234 -0.001259941098 -992.269720660488 -0.000112073254 -992.269760740215 -0.000040079726 -992.269785878640 -0.000025138425 -992.269790091528 -0.000004212889 -992.269790648267 -0.000000556739 -992.269790680312 -0.000000032045 -992.269790697980 -0.000000017669 -992.269790698470 -0.000000000489 -992.269790698566 -0.000000000096 -992.269790698581 -0.000000000015 -992.269790699 24 9.883191571320e+02 -5.747481049543e+03 2.048818631644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71969491e-01 4.10316418e-01 -4.03420414e-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 8 8 7 7 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 0.006502561 -0.080210846 -0.007931541 0.031369631 0.074042466 0.010238069 -0.001722928 -0.000218872 0.000144528 0.009613796 -0.003639629 -0.019820952 0.000112310 0.005026527 -0.000788503 0.009135917 -0.005521226 0.001838382 -0.009818951 -0.003682501 -0.000412940 0.011431683 0.014983602 -0.003440461 -0.011281395 0.012341026 -0.002952867 -0.005455976 0.005300106 -0.002962119 0.006322466 -0.000794575 -0.000274888 -0.006413419 -0.009240881 0.001968831 0.003934595 -0.009489840 0.001635245 -0.017239123 0.008736281 -0.002465472 0.014716916 0.010665682 0.007235944 -0.000359937 -0.015078912 0.005153918 0.001294657 -0.007919339 0.001330553 -0.006252995 0.087290104 0.007911285 -0.033445143 -0.081056233 -0.010270589 -0.002160567 0.003336380 0.014731362 -0.002024574 0.003093824 0.014792643 0.002022472 -0.021242174 -0.001834263 0.008602832 0.019371581 0.002443878 -0.000164340 0.000662248 -0.000007525 -0.000016262 0.000727472 -0.000785019 -0.000208472 -0.000871111 0.000046128 -0.000072142 0.004170970 -0.001460027 0.000787638 -0.004705214 0.001199304 -0.000346345 -0.004913747 0.001069328 0.000349710 0.002290098 -0.000455910 0.001560657 -0.002626166 0.000268134 0.002476733 0.001053514 -0.001508194 0.000039054 0.001804029 -0.000226297 -0.001740908 -0.002159363 -0.006495997 -0.001790615 -0.002052385 -0.006572469 0.000774494 -0.001477201 0.000673521 0.002812915 -0.000260023 -0.001182587 -0.007262313 -0.002533381 -0.000807001 -0.006084630 0.004797708 -0.000025432 0.087290104 0.016839067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.288212806036 -992.288234530576 -0.000021724540 -992.288234044833 0.000000485743 -992.288234668031 -0.000000623198 -992.288234704687 -0.000000036656 -992.288234713137 -0.000000008450 -992.288234715402 -0.000000002265 -992.288234715515 -0.000000000113 -992.288234715465 0.000000000050 -992.288234715552 -0.000000000088 -992.288234716 10 9.874384486284e+02 -5.718792256650e+03 2.035017853247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778006 -18.777986 -14.063909 -14.023082 -10.033077 -10.033053 -9.950712 -9.950195 -9.948444 -9.943349 -9.932196 -9.931879 -9.906702 -9.905237 -9.904824 -9.903425 -9.902841 -9.902692 -9.899786 -9.898871 -9.894507 -9.894073 -9.893829 -0.992837 -0.976495 -0.893988 -0.867339 -0.801884 -0.778926 -0.749192 -0.716106 -0.688973 -0.675578 -0.660816 -0.654411 -0.628458 -0.618065 -0.608350 -0.568447 -0.562845 -0.543577 -0.521585 -0.506120 -0.497710 -0.467723 -0.455483 -0.449740 -0.444001 -0.430539 -0.428542 -0.415944 -0.415303 -0.402907 -0.393371 -0.390934 -0.389350 -0.385091 -0.375048 -0.373620 -0.367129 -0.366730 -0.364477 -0.359330 -0.352473 -0.341753 -0.330092 -0.324205 -0.316748 -0.314280 -0.294151 -0.284911 -0.280842 -0.275099 -0.249535 -0.248825 -0.228057 -0.219879 -0.211909 -0.205819 -0.154823 -0.140398 -0.053210 -0.037591 -0.020765 -0.007605 0.005273 0.022710 0.067621 0.074474 0.083824 0.086376 0.091565 0.096988 0.104455 0.111753 0.112708 0.118879 0.128321 0.130865 0.135042 0.137360 0.139368 0.145367 0.146134 0.151511 0.154883 0.166554 0.173413 0.181075 0.185009 0.191769 0.205257 0.206185 0.213171 0.216047 0.219474 0.225862 0.232601 0.239622 0.243754 0.246642 0.251717 0.256878 0.271636 0.278674 0.285046 0.291254 0.300184 0.307330 0.312270 0.314773 0.316302 0.318201 0.325149 0.327469 0.331122 0.336791 0.337547 0.343827 0.353118 0.354290 0.355295 0.360700 0.364602 0.366052 0.369484 0.375442 0.388307 0.397156 0.399958 0.403966 0.408747 0.415152 0.423113 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13256 0.85910 0.98253 0.85286 1.32536 1.04355 0.99270 0.41862 0.22972 0.33949 1.13256 0.85910 0.98202 0.85428 1.28657 1.08806 0.98752 0.38746 0.26638 0.33623 1.15921 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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 O O N N 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 -0.176501 -0.180168 -0.354571 -0.161922 -0.706631 0.295232 0.311014 0.198118 0.198350 -0.580763 -0.598591 -0.408855 -0.418633 0.528825 0.428113 -0.382546 -0.372219 0.142764 0.145621 -0.646304 -0.646696 -0.255593 -0.255026 0.246086 0.242993 0.271056 0.250542 0.239374 0.233591 0.259416 0.235706 0.233422 0.215923 0.233295 0.233330 0.217572 0.233765 0.275598 0.275310 0.00000 1.21269862e+00 4.99189479e-01 -1.57465849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0824 1.2688 -0.4002 3.3572 -76.3805 -133.4245 -138.8830 -1.0606 -0.9785 -10.7411 39.8489 -17.1952 -22.6537 -1.0606 -0.9785 -10.7411 17.8224 -10.2598 -4.8973 46.7729 47.2615 -6.2056 -17.1555 1.3637 4.3799 9.8718 -9897.1596 -1394.3857 -316.5006 -137.1049 -27.7943 -16.7643 -21.3821 -26.0105 41.8881 -2527.1286 -2435.3889 -291.5451 -118.6421 -16.7875 -1.4405 0 -992.2882347 3.344E-9 1.996E-5 29.6266579,-12.784202,-16.8424559,-0.7885319,-0.7275182,-7.9857341 C01 [X(C19H16N2O2)] 1.2126986 0.4991895 -0.1574658 @ -0.000011119 0.000063522 0.000017420 -0.000028944 -0.000063743 -0.000021178 0.000010077 -0.000007335 0.000003671 0.000049258 0.000022345 0.000016534 -0.000002703 0.000006097 0.000026262 0.000000312 0.000005240 -0.000012551 0.000004585 -0.000000310 -0.000012478 0.000001533 -0.000010309 -0.000000689 0.000000915 0.000003583 0.000011011 -0.000004500 0.000006852 -0.000002366 -0.000017456 0.000020826 0.000010481 0.000013975 -0.000000578 0.000004398 -0.000003440 0.000001075 -0.000001031 -0.000000850 -0.000016631 0.000007892 0.000017998 -0.000021998 -0.000028757 -0.000018857 0.000007510 -0.000003738 0.000007958 0.000004583 0.000019878 0.000011487 -0.000095566 -0.000017042 0.000041779 0.000097726 0.000005722 -0.000031613 0.000008504 -0.000003619 -0.000023367 -0.000027195 -0.000002910 -0.000004481 0.000040845 0.000005695 -0.000016124 -0.000040441 -0.000002017 -0.000000824 0.000004858 -0.000008031 0.000000925 -0.000004710 -0.000006150 0.000001533 0.000001157 -0.000001618 0.000006627 -0.000001998 -0.000007896 -0.000000218 -0.000002193 0.000004484 -0.000000928 -0.000002764 0.000001143 0.000005953 -0.000000912 0.000004328 0.000008286 -0.000002989 -0.000010146 -0.000009215 0.000004151 0.000003138 -0.000000219 0.000009192 0.000005169 0.000000406 -0.000003839 -0.000002918 0.000001942 -0.000004304 0.000000654 0.000003556 -0.000004967 -0.000006543 -0.000008766 0.000007343 0.000005228 -0.000003217 -0.000009143 -0.000003381 -0.000002265 0.000006516 0.000001951 288.2154999999998 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292402 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22687.inp" -scrdir="/scratch/" chk=000292402-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 000292402 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000026 0.022305 0.005270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.943550e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.0477363870 262 616 262 80 80 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 39 39 39 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 0 288.2154999999998 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721343 0.000000 2.401853 2.401062 0.000000 10.849332 10.155509 9.807713 0.000000 6.684078 5.203390 5.111728 5.102282 0.000000 5.233564 4.293019 3.744854 6.112091 1.525365 0.000000 7.392368 6.492285 6.119768 3.736274 1.526848 2.387187 0.000000 5.255688 5.268020 4.261884 5.705328 2.419791 1.430397 2.356812 0.000000 6.663677 6.507460 5.708236 4.259191 2.418167 2.355514 1.428181 1.469781 0.000000 4.278538 3.039874 2.474164 7.501234 2.641233 1.400483 3.766858 2.465742 3.687936 0.000000 8.764028 7.749987 7.507700 2.467671 2.638211 3.764927 1.399861 3.690681 2.468338 5.119621 0.000000 4.303158 5.259055 3.766199 6.854927 3.755918 2.459772 3.745972 1.413226 2.629938 2.856634 5.031360 0.000000 7.537057 7.805890 6.861068 3.756702 3.750386 3.745485 2.450085 2.632702 1.412318 5.030074 2.850537 3.352835 0.000000 3.020536 3.017805 1.441479 8.400259 3.893975 2.425851 4.750415 2.820450 4.268856 1.420936 6.148247 2.453454 5.425992 0.000000 9.465021 8.891500 8.439613 1.400800 3.916863 4.780933 2.451665 4.306493 2.858446 6.179424 1.435709 5.460557 2.479587 7.022607 0.000000 3.044722 4.274107 2.471751 8.122031 4.326914 2.817145 4.743970 2.438999 3.862951 2.468718 6.113111 1.410943 4.740999 1.418492 6.721235 0.000000 8.887875 8.885693 8.126798 2.466590 4.322373 4.742690 2.810429 3.865029 2.440526 6.111449 2.465882 4.738753 1.407582 6.685322 1.436274 6.108393 0.000000 1.254042 3.550673 1.433689 10.853817 6.328660 4.917232 7.236477 5.221179 6.679312 3.738760 8.628489 4.458050 7.710861 2.555259 9.470990 3.081046 9.033249 0.000000 3.550246 1.254573 1.432840 10.516118 5.597461 4.443031 6.795336 5.227541 6.602776 3.080053 8.133646 4.940204 7.842527 2.553728 9.191690 3.735323 9.032440 2.336727 0.000000 11.695195 11.344644 10.838395 1.467452 6.392810 7.241618 4.937384 6.615980 5.147210 8.642063 3.810634 7.597702 4.280296 9.405195 2.486060 8.946804 2.872951 11.807907 11.637458 0.000000 11.598697 10.452220 10.368529 1.467129 5.366175 6.623808 4.273127 6.512517 5.160539 7.950837 2.873300 7.788915 4.964180 9.020052 2.484644 8.950110 3.809112 11.492127 10.933726 2.538761 0.000000 2.473423 3.540325 2.355187 12.131413 7.389985 6.069663 8.445684 6.550677 8.008826 4.758019 9.829046 5.868520 9.102825 3.758649 10.761562 4.474672 10.404197 1.506523 2.333059 13.145875 12.682112 0.000000 3.539987 2.473802 2.354925 11.956912 7.038010 5.852851 8.229490 6.553598 7.971744 4.474717 9.580154 6.089156 9.168045 3.758038 10.619556 4.756001 10.403739 2.333318 1.506323 13.057013 12.391238 1.358509 0.000000 7.255084 5.002541 5.403971 5.402151 1.107777 2.191248 2.196266 3.180612 3.180932 3.009552 3.009687 4.444216 4.441817 4.316133 4.341280 4.893891 4.896092 6.736115 5.630555 6.743954 5.488433 7.648972 7.109942 0.000000 6.890405 5.505242 5.409967 5.397570 1.107759 2.194003 2.196010 3.185630 3.183984 3.007478 3.005741 4.450809 4.443823 4.321665 4.338310 4.903744 4.895541 6.547343 5.861115 6.738966 5.480703 7.556614 7.220635 1.776337 0.000000 4.740538 2.539035 2.701046 8.018623 2.937191 2.177785 4.318429 3.462485 4.531914 1.093238 5.566484 3.949813 5.922424 2.185714 6.770063 3.457469 6.890235 3.995401 2.832261 9.255734 8.287993 4.726032 4.208437 3.055902 3.053064 0.000000 9.409317 7.985306 7.999464 2.723343 2.907049 4.291463 2.162906 4.517263 3.454620 5.540183 1.093928 5.908563 3.944352 6.717312 2.203121 6.872362 3.465988 9.178131 8.483338 4.185159 2.524735 10.289108 9.935768 3.028636 3.022184 5.790235 0.000000 4.777099 6.245929 4.641411 6.923118 4.608017 3.460639 4.287871 2.188640 2.957446 3.951835 5.423936 1.095257 3.202763 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7.368269 5.166190 6.629975 5.193114 8.756462 4.183787 7.507192 4.198588 9.426646 2.826371 8.875575 2.866528 11.836004 11.655963 1.109417 3.284031 13.172488 13.078852 6.931193 7.153196 9.430044 4.681113 7.285613 4.677862 9.632454 2.312611 0.000000 12.732647 12.229085 11.822094 2.107641 7.208371 8.170649 5.816492 7.634673 6.165526 9.567548 4.575279 8.662361 5.365637 10.397506 3.391341 9.996071 3.958613 12.819920 12.574896 1.101433 2.573601 14.137955 14.009173 7.486018 7.479373 10.117890 4.733103 8.558519 5.999407 10.830045 3.599766 1.786670 0.000000 11.492413 11.580356 10.853674 2.144071 6.640679 7.361084 5.161181 6.623581 5.187735 8.746944 4.179808 7.500957 4.193826 9.419135 2.823319 8.870409 2.862700 11.717406 11.760136 1.109453 3.282475 13.107377 13.129350 7.152402 6.921877 9.420902 4.677854 7.280023 4.672986 9.626890 2.309585 1.793426 1.786682 0.000000 11.349767 10.265713 10.154856 2.144124 5.124726 6.445801 4.196192 6.473176 5.210255 7.719027 2.866001 7.788931 5.193424 8.847313 2.823462 8.878570 4.179738 11.246299 10.717452 3.281358 1.109665 12.415937 12.140199 5.334851 5.018205 7.979703 2.324765 8.098738 6.200522 9.883191 4.666374 4.166487 3.345032 3.757683 0.000000 12.659134 11.541491 11.462974 2.107929 6.467381 7.718180 5.356982 7.559853 6.175139 9.050495 3.959175 8.804034 5.839673 10.107120 3.390826 9.998773 4.574489 12.577166 12.032773 2.574312 1.101440 13.778023 13.491893 6.567980 6.560710 9.387220 3.612408 8.964828 6.738119 10.958805 4.720252 3.347704 2.131790 3.349243 1.786990 0.000000 11.581060 10.003203 10.154160 2.143831 5.121755 6.445033 4.193637 6.472733 5.209444 7.720495 2.862603 7.788913 5.193978 8.847001 2.822602 8.876853 4.180757 11.361682 10.593602 3.285920 1.109562 12.475982 12.076242 5.023035 5.321926 7.980272 2.318360 8.099146 6.202042 9.882287 4.668918 3.765657 3.351437 4.168011 1.793130 1.786609 0.000000 2.830693 4.582124 3.386104 13.090673 8.409301 7.072968 9.432079 7.480928 8.940567 5.787044 10.817230 6.706410 9.982430 4.740015 11.715206 5.311488 11.305430 2.273588 3.404762 14.072091 13.671444 1.089985 2.218783 8.709476 8.539646 5.769652 11.297195 7.318473 9.879612 4.884173 12.124691 14.101310 15.076155 13.984513 13.386580 14.763870 13.500080 0.000000 4.581784 2.831087 3.385744 12.762057 7.775123 6.693463 9.037580 7.486098 8.873335 5.310700 10.356105 7.092831 10.102344 4.739043 11.450305 5.784496 11.304580 3.405032 2.273481 13.903877 13.121285 2.218796 1.089998 7.730830 7.931032 4.893110 10.638759 7.937544 10.232615 5.757540 12.241750 13.923671 14.831194 14.026482 12.865685 14.219763 12.743847 2.749300 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:20,21,17,16,13,12,22,23,5,11,10,7,6,15,14,9,8,18,19,4,3,1,2/E:(1,2)(7,8)(18,19)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s1s3;s2s3;s4;s4;s18;s19s22;s5;s5;s10;s11;s12;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9370722 0.0963053 0.0892609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 11633 LenP2D= 37076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.879871233705 -991.941272246646 -0.061401012941 -991.994494121431 -0.053221874785 -990.912030984139 1.082463137292 -992.082094701152 -1.170063717013 -991.249375869099 0.832718832054 -992.244509100237 -0.995133231138 -992.282538305059 -0.038029204822 -992.287493029098 -0.004954724039 -992.287970823304 -0.000477794206 -992.288113935814 -0.000143112510 -992.288164543483 -0.000050607669 -992.288183234930 -0.000018691448 -992.288189395626 -0.000006160696 -992.288215664632 -0.000026269006 -992.288215217172 0.000000447460 -992.288215991838 -0.000000774666 -992.288216000596 -0.000000008758 -992.288216030155 -0.000000029559 -992.288216034280 -0.000000004125 -992.288216034544 -0.000000000264 -992.288216034618 -0.000000000074 -992.288216034624 -0.000000000006 -992.288216035 23 9.874386401384e+02 -5.718792796157e+03 2.035018203597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629165. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.19D+03 2.90D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.05D+02 4.13D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.21D+00 2.41D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.38D-03 6.10D-03. 91 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 9.30D-07 7.34D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 6.12D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.20D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.675 -5.011 220.534 -1.894 0.349 114.474 730.172 -28.713 571.520 -10.438 38.232 214.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3687.800S 2018-04-10T03:00:18.000+02:00 -18.77800 -18.77798 -14.06391 -14.02308 -10.03308 -10.03305 -9.95071 -9.95019 -9.94844 -9.94335 -9.93219 -9.93188 -9.90670 -9.90523 -9.90482 -9.90342 -9.90284 -9.90269 -9.89978 -9.89887 -9.89450 -9.89407 -9.89382 -0.99283 -0.97649 -0.89399 -0.86734 -0.80188 -0.77892 -0.74919 -0.71610 -0.68897 -0.67558 -0.66082 -0.65441 -0.62846 -0.61806 -0.60835 -0.56845 -0.56284 -0.54357 -0.52158 -0.50612 -0.49771 -0.46772 -0.45548 -0.44974 -0.44400 -0.43054 -0.42854 -0.41594 -0.41530 -0.40290 -0.39337 -0.39093 -0.38935 -0.38509 -0.37505 -0.37362 -0.36713 -0.36673 -0.36448 -0.35933 -0.35247 -0.34175 -0.33009 -0.32420 -0.31674 -0.31428 -0.29415 -0.28491 -0.28084 -0.27510 -0.24953 -0.24882 -0.22805 -0.21988 -0.21191 -0.20582 -0.15482 -0.14040 -0.05321 -0.03759 -0.02076 -0.00760 0.00527 0.02272 0.06762 0.07448 0.08383 0.08638 0.09157 0.09700 0.10446 0.11176 0.11271 0.11888 0.12833 0.13087 0.13505 0.13740 0.13938 0.14537 0.14614 0.15151 0.15489 0.16656 0.17342 0.18107 0.18501 0.19178 0.20526 0.20619 0.21318 0.21605 0.21948 0.22587 0.23260 0.23963 0.24376 0.24665 0.25173 0.25689 0.27165 0.27870 0.28506 0.29129 0.30021 0.30734 0.31228 0.31479 0.31633 0.31822 0.32517 0.32746 0.33113 0.33678 0.33754 0.34384 0.35312 0.35429 0.35530 0.36070 0.36461 0.36606 0.36949 0.37546 0.38831 0.39717 0.39998 0.40399 0.40876 0.41517 0.42312 0.42566 0.43006 0.43834 0.43959 0.44411 0.45055 0.45672 0.46149 0.46674 0.47073 0.47722 0.47852 0.48951 0.49462 0.51035 0.52810 0.53310 0.54251 0.54742 0.56827 0.58326 0.60556 0.61642 0.62258 0.63169 0.63477 0.63809 0.66052 0.67579 0.68769 0.69705 0.70374 0.71952 0.73297 0.75445 0.76442 0.76877 0.76929 0.79007 0.80599 0.82665 0.83400 0.83868 0.85225 0.85652 0.88552 0.89209 0.91275 0.91778 0.92789 0.96105 0.96425 0.97677 0.99920 1.01813 1.02501 1.03330 1.05265 1.05385 1.05605 1.06192 1.08286 1.09575 1.10867 1.11389 1.11702 1.13447 1.14656 1.15438 1.17335 1.19486 1.22211 1.23778 1.26961 1.31272 1.32494 1.34199 1.40140 1.42507 1.45772 1.46935 1.48775 1.56972 1.65683 1.67164 22.26836 22.34611 22.42583 22.46283 22.48217 22.52424 22.54964 22.56870 22.59159 22.61042 22.64019 22.65739 22.66207 22.68897 22.74191 22.75240 22.78048 22.80731 22.83776 31.50853 31.55660 41.52020 41.52854 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 O O N N 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 -0.176502 -0.180168 -0.354590 -0.161925 -0.706685 0.295352 0.311106 0.198088 0.198361 -0.580796 -0.598619 -0.408859 -0.418602 0.528883 0.428049 -0.382544 -0.372227 0.142757 0.145583 -0.646347 -0.646614 -0.255607 -0.254990 0.246065 0.242984 0.271056 0.250518 0.239366 0.233573 0.259418 0.235718 0.233435 0.215925 0.233315 0.233325 0.217560 0.233738 0.275603 0.275298 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 O O N N C C C C C C C C C C C C C C C C C C C -0.176502 -0.180168 -0.354590 -0.161925 -0.217636 0.295352 0.311106 0.198088 0.198361 -0.309740 -0.348100 -0.169493 -0.185029 0.528883 0.428049 -0.123126 -0.136510 0.142757 0.145583 0.036328 0.038008 0.019996 0.020308 0.00000 1.21445234e+00 -5.03217308e-01 1.29447071e-01 4.40674865e+02 -5.01079868e+00 2.20533553e+02 -1.89391179e+00 3.48693145e-01 1.14474452e+02 -7.0410 -1.8909 0.0002 0.0005 0.0010 1.9124 27.8162 33.0437 61.4007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7642 32.9692 61.3912 68.9091 69.8852 104.1903 115.9210 136.6810 157.5376 166.2489 190.1448 209.3325 232.0664 241.5900 254.0334 283.0352 301.3156 329.1621 355.7087 406.3011 421.6694 424.5080 437.6518 451.8333 496.5487 529.2018 534.7189 559.1222 571.4170 582.1404 605.4618 618.9796 627.4853 681.8145 682.5775 699.9352 713.4539 733.8633 749.3422 758.9669 808.4812 819.2221 831.7586 842.7404 845.4683 865.8344 880.8449 940.5795 941.4924 949.3743 958.4543 962.1910 971.8934 998.8334 1003.4659 1056.6059 1057.3123 1096.7884 1108.5066 1110.3881 1112.1624 1131.4302 1140.6057 1149.1527 1155.4792 1192.8168 1207.2343 1210.7337 1252.6166 1262.4107 1285.5823 1297.4068 1313.1695 1349.8842 1360.3923 1376.2641 1385.0146 1426.2933 1429.9776 1448.9621 1452.8892 1463.8092 1466.9424 1475.1452 1480.2553 1494.5824 1501.2510 1515.6021 1579.5658 1588.3938 1590.4054 1616.2148 1625.9973 1637.2971 1672.9040 2935.1338 2943.6911 2981.6175 2999.2052 3002.9423 3025.8119 3093.2402 3103.6765 3127.5092 3137.6280 3152.2965 3165.8855 3170.1041 3179.4989 3204.4978 3233.5227 5.9217 4.8683 2.8777 4.3064 5.2163 2.6027 4.2037 3.8103 1.9631 4.8007 5.6990 1.3106 3.4161 1.8751 4.2162 4.2347 3.9562 5.4574 5.1175 5.0347 5.4875 2.7711 2.9172 4.3719 4.0688 3.7537 3.6316 4.6471 4.1418 5.2754 2.9174 7.0301 2.4967 6.7231 7.3578 5.4915 3.1722 7.1002 5.8913 3.2359 1.4917 1.8975 1.6761 1.5229 4.7876 4.6112 1.4649 1.3108 1.4032 1.5162 2.7682 1.9457 3.5183 4.9693 4.0829 1.4525 1.2826 4.7333 1.2626 1.3262 2.6536 1.1470 1.7887 1.6238 1.4927 1.5734 1.9021 2.4047 1.8279 3.2350 1.7181 1.4952 2.0531 4.7436 3.9595 7.9189 3.9772 1.1304 1.1869 3.2771 1.6336 1.0529 2.6527 1.0460 2.6001 1.2874 1.5309 1.5705 7.1716 6.8562 7.0208 11.2208 7.2106 7.0902 11.4482 1.0369 1.0394 1.0606 1.0996 1.1023 1.0995 1.0959 1.0938 1.0894 1.0901 1.0903 1.0927 1.0928 1.0949 1.0891 1.1110 0.0027 0.0031 0.0064 0.0120 0.0150 0.0166 0.0333 0.0419 0.0287 0.0782 0.1214 0.0338 0.1084 0.0645 0.1603 0.1999 0.2116 0.3484 0.3815 0.4897 0.5749 0.2942 0.3292 0.5259 0.5911 0.6194 0.6118 0.8559 0.7968 1.0533 0.6301 1.5869 0.5792 1.8414 2.0198 1.5851 0.9514 2.2530 1.9490 1.0982 0.5745 0.7503 0.6832 0.6373 2.0163 2.0367 0.6696 0.6833 0.7328 0.8052 1.4983 1.0613 1.9580 2.9210 2.4223 0.9554 0.8448 3.3548 0.9141 0.9634 1.9338 0.8651 1.3711 1.2634 1.1742 1.3189 1.6333 2.0769 1.6899 3.0376 1.6730 1.4829 2.0859 5.0928 4.3173 8.8373 4.4950 1.3549 1.4300 4.0537 2.0317 1.3293 3.3633 1.3411 3.3568 1.6943 2.0329 2.1255 10.5425 10.1917 10.4630 17.2692 11.2321 11.1986 18.8768 5.2629 5.3067 5.5555 5.8277 5.8568 5.9309 6.1781 6.2079 6.2782 6.3228 6.3834 6.4524 6.4707 6.5213 6.5895 6.8439 1.6222 0.4937 0.1520 0.6896 2.6600 9.3912 2.3512 0.5409 0.8976 1.7955 1.6553 0.9321 1.0782 7.3619 2.1125 0.2131 3.6733 12.0663 1.4179 0.8977 5.7911 6.8610 0.9872 1.4660 2.7437 2.6615 1.9406 1.4567 2.2923 0.1042 0.1586 13.5517 7.7531 1.5074 43.2468 1.2798 18.3871 4.6981 2.2164 0.9743 46.6622 44.7695 52.2420 23.3739 3.4686 7.5333 4.0404 0.0918 0.4181 2.4959 22.4460 11.6132 10.4341 2.8349 11.4115 34.8099 34.2280 62.1099 0.4763 3.5091 35.7863 0.0786 11.9544 0.4065 15.0427 1.1568 3.2270 80.3874 7.9067 32.1074 1.6796 25.8695 67.7056 440.5729 51.1232 13.4729 1.2719 12.7460 8.3117 82.0483 53.0455 0.6657 18.8596 20.8489 242.4181 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