Gaussian 09 GINC-KIMIK2035 CBGUSER 000148773 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31581.inp" -scrdir="/scratch/" chk=000148773.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148773 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 2 3 3 4 16 5 17 6 18 19 7 9 7 20 21 8 10 12 11 22 11 13 23 14 24 15 25 15 26 27 1.4314 1.4363 1.507 1.4929 1.0796 1.5063 1.0854 1.5351 1.096 1.0975 1.4208 1.3987 1.5254 1.0971 1.0935 1.4281 1.4182 1.4157 1.3919 1.0878 1.399 1.4052 1.0884 1.3972 1.0868 1.3918 1.0886 1.387 1.0861 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 18 3 3 7 4 4 4 7 7 20 5 5 6 7 7 10 5 5 11 8 8 11 9 9 10 8 8 14 10 10 15 12 12 15 13 13 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 4 16 4 16 16 5 17 5 17 17 6 18 19 18 19 19 7 9 9 7 20 21 20 21 21 6 8 8 10 12 12 11 22 22 11 13 13 10 23 23 14 24 24 15 25 25 15 26 26 14 27 27 114.7933 119.0868 117.8067 119.5866 115.2491 117.6372 116.6385 117.5376 116.4916 117.2289 111.1756 109.6583 110.0193 109.3981 109.7058 106.7811 121.04 120.2818 118.6769 113.2642 110.0727 106.4206 107.8833 111.2082 107.8783 117.2507 120.7053 121.9899 118.5766 124.3227 117.1002 121.1132 119.8678 119.0181 119.9617 120.3559 119.6815 120.8875 118.4574 120.649 121.906 121.2073 116.885 120.9994 120.5297 118.4703 120.0035 119.9134 120.0831 119.627 120.1457 120.2263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 16 1 1 1 3 3 3 16 16 16 1 1 2 2 17 17 2 2 2 18 18 18 19 19 19 3 3 9 9 3 3 7 7 4 4 20 20 21 21 5 5 6 6 7 7 12 12 7 7 10 10 5 5 22 22 8 8 13 13 8 8 11 11 8 8 24 24 10 10 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 17 5 17 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 7 20 21 7 20 21 7 20 21 6 8 6 8 11 22 11 22 5 8 5 8 5 8 10 12 10 12 11 13 11 13 14 24 14 24 10 23 10 23 9 23 9 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 3.5242 150.2869 -145.1235 1.6392 -104.1213 134.7736 17.6148 -38.1913 -159.2965 83.5447 111.7921 -9.313 -126.4719 84.0888 -96.3365 17.5995 -162.8258 -128.9173 50.6574 54.1873 -66.6747 176.6819 175.4449 54.5829 -62.0605 -67.7313 171.4068 54.7634 -0.914 176.4658 179.5046 -3.1156 -178.4637 1.1663 1.1209 -179.2491 -35.2436 147.4127 86.8483 -90.4954 -155.0378 27.6184 3.1102 -176.606 -179.6364 0.6475 -1.1138 179.2326 178.6229 -1.0307 -179.4148 1.0845 0.8651 -178.6355 0.8593 179.9677 -178.7738 0.3346 -0.852 -179.9408 178.804 -0.2849 0.5263 -179.7574 -179.1282 0.5881 -0.1698 179.9215 179.3513 -0.5574 0.2016 179.8489 -179.5203 0.1269 -0.3798 179.9732 179.5288 -0.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6150 LenP2D= 21354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00958 0.01140 0.01485 0.01840 0.01860 0.01907 0.01964 0.02012 0.02064 0.02105 0.02125 0.02139 0.02162 0.02187 0.02197 0.02231 0.02437 0.02599 0.03676 0.03923 0.05261 0.05785 0.08197 0.08433 0.09543 0.11775 0.12405 0.13961 0.15604 0.15999 0.16000 0.16001 0.16005 0.16124 0.16304 0.16975 0.20480 0.21351 0.22003 0.22502 0.22968 0.23400 0.24453 0.25052 0.25578 0.27129 0.28791 0.29616 0.30744 0.31834 0.32886 0.33986 0.34023 0.34287 0.34545 0.34984 0.35005 0.35098 0.35278 0.35321 0.35342 0.35480 0.36231 0.38084 0.40321 0.40890 0.42077 0.43748 0.44649 0.45136 0.45665 0.46525 0.47272 0.50302 RFO step: Lambda=-1.18811797D-07. 1 2 0.00078866 0.00000057 0.00000062 0.00000045 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 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 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 2.86583 2.90652 2.82634 2.88419 2.07357 2.81816 2.07476 2.93163 2.08878 2.08895 2.66305 2.70691 2.88672 2.09818 2.08570 2.73307 2.74559 2.71683 2.62805 2.07178 2.70866 2.70931 2.07141 2.64067 2.06786 2.63727 2.07242 2.70154 2.07049 2.07009 2.00935 1.97091 2.05462 2.07257 2.05752 2.04482 1.94455 2.08519 2.08257 2.03203 1.95949 1.92477 1.87960 1.90915 1.91211 1.87670 2.10314 2.07014 2.10955 1.98356 1.90602 1.88800 1.89616 1.93235 1.85319 2.08364 2.08016 2.11880 2.08369 2.14562 2.05381 2.10866 2.07343 2.10105 2.08526 2.08836 2.10953 2.09879 2.10661 2.07776 2.11944 2.09064 2.07308 2.11244 2.06977 2.10098 2.10319 2.09241 2.08759 2.08902 2.10228 2.09189 0.01976 2.71903 -2.65046 0.04881 -1.77969 2.36969 0.32665 -0.56724 -2.70105 1.53910 2.10710 -0.02671 -2.06975 1.49948 -1.67037 0.29289 -2.87696 -2.41884 0.69450 0.82775 -1.29235 2.98114 2.97039 0.85029 -1.15940 -1.25973 2.90336 0.89367 -0.00703 3.09830 -3.11972 -0.01439 -3.11805 0.03291 -0.00482 -3.13705 -0.55973 2.61895 1.56585 -1.53865 -2.68872 0.48996 0.02286 -3.10660 3.12744 -0.00203 -0.01276 3.13660 3.11734 -0.01649 -3.14130 0.00752 0.01222 -3.12214 0.01525 -3.13378 -3.13586 -0.00171 -0.00631 -3.14058 3.12743 -0.00684 0.00938 -3.13441 -3.12434 0.01505 -0.00049 3.14154 3.13394 -0.00721 0.00263 3.14123 -3.13672 0.00188 -0.00720 3.13737 3.13395 -0.00466 0.00001 -0.00008 -0.00006 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00007 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00031 -0.00008 0.00018 0.00008 0.00007 0.00007 0.00008 0.00001 0.00003 -0.00007 0.00010 0.00004 0.00005 0.00000 0.00014 0.00019 0.00009 -0.00004 0.00001 0.00009 0.00006 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00013 0.00002 0.00002 0.00022 -0.00011 0.00020 0.00005 -0.00021 0.00002 0.00013 0.00007 0.00034 -0.00035 0.00010 -0.00012 -0.00011 0.00001 0.00010 0.00001 0.00001 -0.00012 0.00011 0.00031 -0.00010 -0.00003 -0.00009 0.00000 -0.00011 0.00011 -0.00008 -0.00003 0.00002 0.00005 -0.00006 -0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00007 0.00001 0.00010 -0.00010 0.00006 -0.00010 0.00004 0.00007 -0.00016 0.00009 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00019 -0.00013 -0.00020 -0.00014 0.00081 0.00081 0.00093 0.00090 0.00090 0.00102 0.00098 0.00099 0.00110 -0.00034 -0.00033 -0.00032 -0.00031 -0.00054 -0.00053 -0.00110 -0.00112 -0.00092 -0.00118 -0.00120 -0.00100 -0.00110 -0.00112 -0.00092 0.00008 0.00018 0.00007 0.00018 -0.00008 -0.00009 -0.00007 -0.00008 0.00057 0.00047 0.00059 0.00048 0.00039 0.00029 -0.00013 -0.00016 -0.00002 -0.00005 -0.00002 0.00003 0.00001 0.00005 -0.00005 -0.00001 -0.00008 -0.00003 -0.00009 -0.00002 -0.00008 -0.00001 0.00012 0.00006 0.00008 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00018 -0.00013 -0.00014 0.00002 -0.00001 0.00009 0.00001 -0.00008 -0.00002 0.00002 -0.00006 0.00001 -0.00008 0.00001 0.00002 0.00005 -0.00010 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00009 -0.00004 0.00001 -0.00007 0.00039 -0.00001 0.00002 -0.00019 0.00011 -0.00011 0.00000 -0.00009 0.00002 0.00007 0.00003 -0.00009 0.00006 0.00007 -0.00004 -0.00003 0.00008 -0.00005 -0.00004 0.00006 -0.00003 -0.00006 -0.00003 0.00003 0.00000 -0.00004 -0.00008 0.00012 0.00005 0.00001 -0.00007 -0.00002 0.00011 -0.00009 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00000 0.00008 -0.00008 -0.00002 0.00010 -0.00008 0.00006 -0.00045 -0.00008 -0.00058 0.00040 0.00051 0.00049 0.00035 0.00046 0.00043 0.00047 0.00058 0.00055 -0.00031 -0.00034 -0.00043 -0.00046 0.00001 -0.00001 -0.00044 -0.00056 -0.00047 -0.00057 -0.00068 -0.00060 -0.00052 -0.00063 -0.00055 0.00034 -0.00055 0.00037 -0.00052 0.00029 0.00015 0.00026 0.00012 0.00009 0.00100 0.00014 0.00105 0.00011 0.00102 0.00040 0.00054 -0.00051 -0.00037 -0.00002 -0.00004 -0.00015 -0.00017 0.00008 -0.00005 0.00021 0.00009 0.00013 -0.00017 0.00027 -0.00003 -0.00024 0.00005 -0.00023 0.00007 0.00007 0.00003 0.00005 0.00002 -0.00016 -0.00012 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00005 0.00006 0.00001 0.00002 -0.00013 -0.00044 -0.00022 0.00021 0.00007 0.00016 0.00008 0.00000 -0.00001 0.00005 -0.00014 0.00011 -0.00004 0.00007 0.00001 0.00019 0.00009 0.00011 -0.00009 0.00002 0.00012 0.00008 0.00003 -0.00007 0.00001 -0.00008 0.00004 0.00016 0.00002 0.00002 0.00020 -0.00014 0.00029 0.00000 -0.00021 -0.00005 0.00051 0.00007 0.00035 -0.00054 0.00021 -0.00023 -0.00011 -0.00007 0.00012 0.00009 0.00004 -0.00021 0.00016 0.00039 -0.00014 -0.00006 -0.00001 -0.00005 -0.00015 0.00018 -0.00011 -0.00009 -0.00001 0.00008 -0.00006 -0.00005 -0.00012 0.00017 0.00002 -0.00002 0.00000 -0.00001 0.00020 -0.00019 0.00007 -0.00014 0.00008 0.00006 -0.00021 0.00015 -0.00001 0.00011 -0.00010 -0.00003 0.00010 -0.00007 -0.00013 -0.00058 -0.00028 -0.00073 0.00121 0.00132 0.00141 0.00125 0.00136 0.00145 0.00145 0.00156 0.00165 -0.00065 -0.00066 -0.00075 -0.00076 -0.00053 -0.00054 -0.00154 -0.00168 -0.00139 -0.00175 -0.00189 -0.00160 -0.00162 -0.00176 -0.00147 0.00042 -0.00037 0.00044 -0.00035 0.00021 0.00006 0.00020 0.00004 0.00066 0.00147 0.00073 0.00153 0.00050 0.00131 0.00027 0.00038 -0.00053 -0.00041 -0.00004 -0.00001 -0.00015 -0.00012 0.00002 -0.00005 0.00014 0.00006 0.00004 -0.00019 0.00019 -0.00004 -0.00012 0.00011 -0.00014 0.00008 0.00007 0.00003 0.00010 0.00005 -0.00010 -0.00006 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00005 0.00004 0.00001 0.00000 2.86571 2.90608 2.82612 2.88440 2.07364 2.81832 2.07484 2.93163 2.08877 2.08900 2.66292 2.70702 2.88668 2.09824 2.08571 2.73326 2.74568 2.71694 2.62796 2.07180 2.70878 2.70939 2.07143 2.64060 2.06787 2.63719 2.07246 2.70170 2.07052 2.07011 2.00955 1.97077 2.05491 2.07258 2.05731 2.04476 1.94507 2.08525 2.08293 2.03148 1.95970 1.92454 1.87949 1.90908 1.91223 1.87678 2.10319 2.06993 2.10972 1.98394 1.90588 1.88794 1.89615 1.93229 1.85303 2.08382 2.08005 2.11870 2.08367 2.14570 2.05375 2.10861 2.07331 2.10123 2.08528 2.08834 2.10954 2.09878 2.10681 2.07756 2.11950 2.09050 2.07316 2.11250 2.06956 2.10112 2.10317 2.09252 2.08749 2.08898 2.10238 2.09182 0.01963 2.71845 -2.65074 0.04808 -1.77849 2.37101 0.32806 -0.56599 -2.69968 1.54055 2.10854 -0.02515 -2.06810 1.49883 -1.67103 0.29214 -2.87772 -2.41937 0.69395 0.82620 -1.29403 2.97975 2.96864 0.84841 -1.16100 -1.26135 2.90160 0.89220 -0.00661 3.09793 -3.11928 -0.01474 -3.11784 0.03297 -0.00463 -3.13700 -0.55907 2.62042 1.56658 -1.53712 -2.68822 0.49127 0.02313 -3.10622 3.12691 -0.00244 -0.01280 3.13659 3.11720 -0.01660 -3.14128 0.00747 0.01236 -3.12208 0.01530 -3.13397 -3.13566 -0.00174 -0.00642 -3.14047 3.12728 -0.00676 0.00945 -3.13439 -3.12424 0.01511 -0.00060 3.14148 3.13391 -0.00720 0.00260 3.14120 -3.13670 0.00190 -0.00715 3.13741 3.13396 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.004931 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.859087e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 2 3 3 4 16 5 17 6 18 19 7 9 7 20 21 8 10 12 11 22 11 13 23 14 24 15 25 15 26 27 1.5165 1.5381 1.4956 1.5262 1.0973 1.4913 1.0979 1.5514 1.1053 1.1054 1.4092 1.4324 1.5276 1.1103 1.1037 1.4463 1.4529 1.4377 1.3907 1.0963 1.4334 1.4337 1.0961 1.3974 1.0943 1.3956 1.0967 1.4296 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 18 3 3 7 4 4 4 7 7 20 5 5 6 7 7 10 5 5 11 8 8 11 9 9 10 8 8 14 10 10 15 12 12 15 13 13 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 4 16 4 16 16 5 17 5 17 17 6 18 19 18 19 19 7 9 9 7 20 21 20 21 21 6 8 8 10 12 12 11 22 22 11 13 13 10 23 23 14 24 24 15 25 25 15 26 26 14 27 27 115.127 112.9247 117.7209 118.7496 117.8871 117.1594 111.4146 119.4723 119.3225 116.4266 112.2704 110.281 107.6934 109.3864 109.5557 107.5268 120.5012 118.6103 120.8684 113.6494 109.2071 108.1746 108.6421 110.7152 106.1798 119.3837 119.1846 121.3981 119.3864 122.9352 117.6749 120.8175 118.7989 120.3814 119.4767 119.6544 120.8674 120.252 120.6999 119.0468 121.4349 119.785 118.7788 121.0336 118.5892 120.3771 120.5038 119.886 119.6102 119.6918 120.4518 119.8562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 4 4 16 16 1 1 1 3 3 3 16 16 16 1 1 2 2 17 17 2 2 2 18 18 18 19 19 19 3 3 9 9 3 3 7 7 4 4 20 20 21 21 5 5 6 6 7 7 12 12 7 7 10 10 5 5 22 22 8 8 13 13 8 8 11 11 8 8 24 24 10 10 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 17 5 17 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 7 20 21 7 20 21 7 20 21 6 8 6 8 11 22 11 22 5 8 5 8 5 8 10 12 10 12 11 13 11 13 14 24 14 24 10 23 10 23 9 23 9 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 1.1323 155.7888 -151.8602 2.7963 -101.9689 135.773 18.7155 -32.5005 -154.7587 88.1839 120.7277 -1.5304 -118.5879 85.9136 -95.7053 16.7811 -164.8378 -138.5893 39.7917 47.4264 -74.0462 170.8068 170.1909 48.7183 -66.4287 -72.1771 166.3503 51.2033 -0.4027 177.5195 -178.7469 -0.8246 -178.6513 1.8855 -0.2764 -179.7396 -32.0704 150.0549 89.7168 -88.158 -154.0525 28.0728 1.31 -177.9952 179.1889 -0.1163 -0.7309 179.7139 178.6107 -0.9446 -179.9833 0.4309 0.7003 -178.8855 0.874 -179.5524 -179.6713 -0.0977 -0.3613 -179.9419 179.1885 -0.3921 0.5376 -179.5888 -179.0113 0.8623 -0.0284 179.9971 179.5615 -0.4131 0.1507 179.979 -179.7207 0.1076 -0.4125 179.7582 179.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.431440 0.000000 1.436336 1.506963 0.000000 2.463770 1.492926 2.568807 0.000000 2.517797 2.576603 1.506319 2.901005 0.000000 3.414088 2.498246 2.896809 1.535137 2.516004 0.000000 3.349991 2.963875 2.548515 2.556008 1.420834 1.525371 0.000000 4.660931 4.388518 3.860434 3.831045 2.475986 2.583482 1.428115 0.000000 3.420456 3.845359 2.519944 4.259473 1.398689 3.802564 2.425364 2.822039 0.000000 5.185395 5.225319 4.338669 4.944523 2.832866 3.865456 2.447080 1.418155 2.427706 0.000000 4.667025 4.994385 3.806719 5.100879 2.430150 4.324763 2.800372 2.439265 1.391886 1.398988 0.000000 5.777825 5.308153 5.060687 4.431409 3.797934 3.037022 2.514658 1.415657 4.235525 2.417516 3.706533 0.000000 6.563308 6.602610 5.743250 6.207190 4.237785 5.032356 3.740113 2.449490 3.704807 1.405214 2.424606 2.773705 0.000000 7.037385 6.666989 6.302727 5.809685 4.933310 4.434089 3.788559 2.459037 5.072161 2.801231 4.199880 1.397154 2.401999 0.000000 7.374103 7.222908 6.589927 6.573213 5.110751 5.265606 4.266188 2.838934 4.861531 2.434437 3.704531 2.411181 1.391843 1.386982 0.000000 2.171883 1.079598 2.245665 2.183889 3.494404 3.214083 3.879769 5.301857 4.724583 6.170923 5.919921 6.148848 7.546649 7.526665 8.138757 0.000000 2.153876 2.215468 1.085413 3.484082 2.223347 3.752251 3.372400 4.590778 2.871738 4.913155 4.206802 5.820554 6.288613 7.014816 7.215493 2.524527 0.000000 3.271733 2.128604 3.463111 1.096003 3.938349 2.162289 3.489827 4.683122 5.318886 5.898737 6.145629 5.060138 7.109382 6.434687 7.340583 2.328520 4.238587 0.000000 2.508620 2.134284 3.023952 1.097501 3.193838 2.167340 2.867479 3.975565 4.395270 4.997156 5.153174 4.558744 6.201133 5.857155 6.568286 2.939186 4.048895 1.760768 0.000000 3.961521 2.805563 3.192645 2.171752 2.975768 1.097149 2.135023 3.072070 4.236116 4.321324 4.775049 3.405785 5.444127 4.755666 5.626656 3.221896 3.795514 2.464698 3.072705 0.000000 4.259811 3.411013 3.924748 2.121673 3.403296 1.093510 2.174708 2.736303 4.568711 4.125502 4.853049 2.693899 5.088682 4.027973 5.055158 4.095253 4.827938 2.455458 2.412559 1.770913 0.000000 3.501818 4.182612 2.723636 4.890475 2.157561 4.672130 3.416350 3.909623 1.087807 3.404046 2.142337 5.322398 4.565608 6.123915 5.811675 4.954857 2.766147 5.934599 5.012659 5.057607 5.514475 0.000000 5.469241 5.941281 4.656314 6.142719 3.402255 5.412343 3.888456 3.431301 2.136745 2.166607 1.088392 4.582439 2.664891 4.833722 4.053458 6.845420 4.920346 7.200985 6.149016 5.842198 5.927630 2.438203 0.000000 5.872164 5.191199 5.245116 4.113030 4.203703 2.725381 2.795269 2.186203 4.920260 3.419596 4.614073 1.086779 3.859261 2.122820 3.373158 5.931958 6.041944 4.530397 4.307613 3.003384 2.092733 5.998582 5.559760 0.000000 7.165432 7.353582 6.348486 7.093856 4.869545 5.996821 4.616304 3.438962 4.054091 2.171094 2.665468 3.862091 1.088553 3.379047 2.136978 8.301760 6.798367 8.044341 7.055069 6.405309 6.123187 4.723551 2.440982 4.947251 0.000000 7.903576 7.432413 7.210309 6.442986 5.902917 5.064669 4.666765 3.437055 6.133436 3.887322 5.285959 2.155277 3.388621 1.086126 2.147932 8.244645 7.942112 6.935641 6.488060 5.318539 4.481359 7.193962 5.902667 2.430414 4.274894 0.000000 8.432776 8.307641 7.654163 7.641110 6.165624 6.328536 5.351838 3.924727 5.819572 3.416808 4.575635 3.397510 2.152697 2.149177 1.085801 9.224192 8.256041 8.389337 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13260 0.85902 0.97198 0.94163 1.23227 1.05767 1.07918 0.38610 0.26904 0.31967 1.17429 0.81408 0.76103 0.50240 0.94224 0.82437 0.84286 0.15892 -0.01221 0.08032 1.17427 0.81402 0.75312 0.58683 0.87479 0.92446 0.81892 0.09922 0.13211 0.10648 1.17422 0.81420 0.72665 0.62360 0.87286 0.90394 0.92268 0.07879 0.15962 0.20336 1.17432 0.81385 0.75373 0.40891 0.89696 0.92934 0.78939 -0.11791 -0.18872 0.20626 1.17421 0.81417 0.72137 0.64900 0.88090 0.89514 0.92003 0.11399 0.17234 0.21103 1.17438 0.81372 0.75006 0.45977 0.91543 0.90591 0.75771 -0.13903 -0.00393 0.21005 1.17427 0.81371 0.75264 0.44466 0.92735 0.92714 0.78960 -0.06886 -0.16344 0.21433 1.17434 0.81397 0.75093 0.55082 0.93707 0.94059 0.75958 0.13104 0.13554 0.24529 1.17427 0.81375 0.76024 0.38184 0.93907 0.93552 0.77783 -0.13435 -0.28754 0.19289 1.17432 0.81395 0.75016 0.55806 0.93386 0.93693 0.76827 0.17651 0.13923 0.24494 1.17434 0.81397 0.75129 0.54315 0.92816 0.93849 0.76257 0.07893 0.16764 0.24581 1.17434 0.81396 0.75287 0.54647 0.92597 0.94517 0.76032 0.07587 0.19841 0.24635 1.17436 0.81408 0.75455 0.51380 0.93050 0.93995 0.75985 0.04385 0.09054 0.24204 1.17436 0.81410 0.75466 0.51742 0.94769 0.92642 0.75923 0.15379 -0.03808 0.24053 0.52581 0.24267 0.52137 0.23805 0.51835 0.26370 0.51121 0.24411 0.51547 0.24884 0.51984 0.26036 0.52026 0.23271 0.51978 0.24011 0.52172 0.24575 0.51999 0.23683 0.52050 0.24605 0.52080 0.24373 0.9695 -1.3594 -1.7180 2.3957 -83.1672 -76.7214 -91.7793 4.9885 7.8892 -1.3043 0.7221 7.1679 -7.8900 4.9885 7.8892 -1.3043 52.2572 13.9325 0.0997 5.9296 -15.3632 -22.3557 -7.1859 0.0098 -0.4765 7.5594 -2943.5297 -920.6768 -158.2871 48.5991 109.5513 -19.7764 3.0672 -9.1715 -0.3023 -620.1460 -578.8758 -205.7725 -16.1136 5.4467 1.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.516533 0.000000 1.538066 1.495634 0.000000 2.568072 1.526249 2.586509 0.000000 2.585280 2.579865 1.491309 2.939910 0.000000 3.517257 2.555538 2.916047 1.551350 2.536122 0.000000 3.401539 2.966522 2.518586 2.577102 1.409227 1.527585 0.000000 4.705717 4.408863 3.838255 3.874688 2.462790 2.593696 1.446278 0.000000 3.476589 3.863123 2.514300 4.344324 1.432434 3.863838 2.471673 2.849654 0.000000 5.243986 5.266561 4.337076 5.032811 2.846754 3.916146 2.502970 1.452905 2.448905 0.000000 4.716771 5.024126 3.800116 5.200637 2.455004 4.394931 2.867974 2.492984 1.390705 1.433362 0.000000 5.826667 5.336267 5.050758 4.455490 3.799316 3.025343 2.533701 1.437685 4.285686 2.473498 3.786911 0.000000 6.643742 6.668454 5.770649 6.310767 4.280415 5.089169 3.811640 2.495532 3.761450 1.433705 2.493732 2.830201 0.000000 7.081120 6.694471 6.291968 5.838902 4.934926 4.422707 3.808994 2.472876 5.118355 2.842877 4.276116 1.397382 2.442925 0.000000 7.439872 7.277415 6.602499 6.650882 5.135608 5.297850 4.318738 2.872835 4.911634 2.462968 3.772228 2.454473 1.395584 1.429592 0.000000 2.190958 1.097287 2.240465 2.258345 3.523595 3.365683 3.946165 5.390698 4.738542 6.256317 5.961442 6.266029 7.661959 7.639849 8.262290 0.000000 2.191845 2.247373 1.097918 3.553358 2.210616 3.855867 3.390541 4.601904 2.784747 4.899116 4.137057 5.868332 6.306453 7.050612 7.244781 2.561521 0.000000 3.394102 2.172723 3.478176 1.105335 3.969869 2.183309 3.510924 4.732296 5.393859 5.988460 6.240728 5.092873 7.214885 6.471810 7.425022 2.423693 4.312978 0.000000 2.556589 2.139375 3.052313 1.105423 3.270663 2.185562 2.927909 4.062576 4.536997 5.143133 5.318111 4.613207 6.363800 5.923857 6.696278 2.944479 4.094150 1.783160 0.000000 4.140451 2.916395 3.276423 2.184675 3.037608 1.110308 2.156531 3.081513 4.322463 4.370472 4.854409 3.375893 5.489001 4.718503 5.637661 3.454431 4.000458 2.440992 3.088006 0.000000 4.346212 3.484176 3.943703 2.166331 3.415037 1.103705 2.178173 2.734505 4.622895 4.162972 4.916736 2.655868 5.123730 3.989505 5.064565 4.273177 4.927690 2.536000 2.439044 1.770283 0.000000 3.518290 4.160527 2.697551 4.948318 2.183323 4.719055 3.451397 3.945752 1.096339 3.447343 2.162926 5.381959 4.653419 6.190048 5.889772 4.897270 2.603412 5.978749 5.127984 5.136337 5.559489 0.000000 5.539195 5.990506 4.679666 6.260384 3.453308 5.491046 3.964102 3.482420 2.166133 2.186716 1.096140 4.657876 2.714836 4.903874 4.105967 6.894970 4.861967 7.312344 6.336413 5.928834 5.994570 2.504811 0.000000 5.888059 5.186429 5.204843 4.082784 4.176874 2.669817 2.780172 2.197117 4.950673 3.472129 4.681894 1.094265 3.924137 2.149978 3.438224 6.032419 6.082498 4.514538 4.290686 2.929328 2.009597 6.029811 5.627738 0.000000 7.230841 7.407477 6.365962 7.197048 4.905190 6.053405 4.682632 3.481562 4.092330 2.182428 2.707169 3.926844 1.096675 3.442941 2.167549 8.392142 6.784406 8.148898 7.223624 6.452912 6.161629 4.799570 2.465169 5.020805 0.000000 7.953506 7.468891 7.208408 6.470016 5.913032 5.055246 4.694094 3.462748 6.189793 3.938508 5.371709 2.163081 3.431370 1.095658 2.189075 8.376747 7.998485 6.971879 6.543986 5.276546 4.443322 7.268717 5.981219 2.470161 4.344247 0.000000 8.508061 8.372054 7.680073 7.725606 6.204985 6.365134 5.414171 3.968208 5.886004 3.457856 4.658750 3.441652 2.167320 2.191566 1.095446 9.357512 8.296878 8.479265 7.742480 6.677736 6.071415 6.813675 4.807113 4.332706 2.505348 2.516298 0.000000 1.3941667 0.4284368 0.3383057 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6142 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.24D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.842898124652 -614.918773041921 -0.075874917269 -615.029370389323 -0.110597347402 -615.034960527195 -0.005590137871 -615.043899779940 -0.008939252746 -615.044424348960 -0.000524569020 -615.044483273896 -0.000058924936 -615.044488463951 -0.000005190055 -615.044481787076 0.000006676876 -615.044481898513 -0.000000111437 -615.044482102360 -0.000000203847 -615.044482314110 -0.000000211750 -615.044482318231 -0.000000004120 -615.044482318529 -0.000000000299 -615.044482318575 -0.000000000045 -615.044482318621 -0.000000000046 -615.044482319 16 6.128440962027e+02 -3.272751239913e+03 1.123928412186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81446787e-01 -5.34847251e-01 -6.75898613e-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 8 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 -0.035367812 0.032001170 0.051216795 0.010928174 -0.015593389 -0.017813059 0.031678607 -0.014748282 -0.026112558 0.005394624 -0.011210591 -0.000493469 -0.003265376 -0.021841100 -0.000421933 0.006861821 0.001237934 0.005664812 -0.022515553 -0.001961617 -0.003528866 -0.010005605 -0.007913536 0.000093735 0.009590347 0.019205268 -0.000074839 0.007559550 0.009637032 0.001327588 -0.018599433 0.021022241 -0.001082720 0.007400311 -0.016718456 -0.000002383 0.022881131 -0.001386535 0.001655560 -0.016168490 -0.023148932 -0.002874932 0.013046296 0.025305884 0.002555416 -0.014497076 0.003470739 -0.004442403 -0.002767312 0.010821086 -0.002907430 -0.002116563 -0.006482136 -0.001188207 0.000323472 0.002512282 0.004566873 -0.001464493 -0.004390645 -0.006888961 0.007059739 -0.005217707 -0.000436235 -0.004046282 0.004692804 -0.000085120 0.004883182 0.003273129 0.000880593 -0.005357091 -0.003890981 -0.000427805 -0.000711720 0.006221828 0.000332432 0.002630612 -0.005836729 -0.000237202 0.006644943 0.000939238 0.000724316 0.051216795 0.012965999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.061635289307 -615.061658822397 -0.000023533091 -615.061657484057 0.000001338340 -615.061659180546 -0.000001696489 -615.061611185940 0.000047994607 -615.061611576443 -0.000000390503 -615.061611509562 0.000000066880 -615.061611596356 -0.000000086794 -615.061611602694 -0.000000006337 -615.061611602769 -0.000000000075 -615.061611602794 -0.000000000025 -615.061611602793 0.000000000001 -615.061611603 12 6.119318100498e+02 -3.248615269312e+03 1.112452461737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761943 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3.083097 3.080091 2.803048 2.717231 2.752505 2.823374 2.887008 2.883006 5.179532 57.413375 57.411876 57.412026 57.400711 57.405357 57.408009 57.404700 57.398386 57.380893 57.402984 57.396718 57.398589 57.387608 57.386134 105.847942 6.119318100498D+02 PT1384.400S 2017-07-22T19:50:14.000+02:00 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 O 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 -0.249148 -0.088318 -0.284206 -0.479917 0.333876 -0.552169 0.155929 0.188602 -0.439168 0.446480 -0.496229 -0.404363 -0.439725 -0.263511 -0.250115 0.231520 0.240579 0.217951 0.244678 0.235692 0.219808 0.247030 0.240109 0.232522 0.243175 0.233450 0.235469 0.00000 -9.91921 -9.91583 -9.91031 -9.90990 -9.90931 -9.90898 -9.90891 -9.90780 -9.90683 -9.90524 -0.94741 -0.80008 -0.75735 -0.72984 -0.69328 -0.68565 -0.65486 -0.62457 -0.58604 -0.56680 -0.55158 -0.53308 -0.49910 -0.47503 -0.45300 -0.43965 -0.43850 -0.41262 -0.39669 -0.38631 -0.38350 -0.37948 -0.36529 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13278 0.85890 0.98054 0.96502 1.21322 1.05422 1.02459 0.41384 0.31126 0.34098 1.17443 0.81406 0.75896 0.54735 0.93423 0.82862 0.79448 0.15912 -0.00239 0.08595 1.17438 0.81397 0.75207 0.63010 0.87960 0.92627 0.77605 0.07960 0.13090 0.11795 1.17427 0.81422 0.72488 0.63995 0.86092 0.88904 0.92377 0.07672 0.14926 0.20648 1.17433 0.81385 0.75301 0.42810 0.89720 0.92370 0.79015 -0.12846 -0.21124 0.21264 1.17423 0.81419 0.71952 0.66403 0.87496 0.88899 0.91676 0.11439 0.16964 0.21256 1.17439 0.81373 0.75048 0.45884 0.91129 0.90659 0.75756 -0.12092 -0.03347 0.20794 1.17434 0.81376 0.74916 0.49920 0.91592 0.91231 0.77855 -0.07726 -0.17289 0.22199 1.17437 0.81400 0.75088 0.55976 0.93330 0.92662 0.75707 0.13082 0.12812 0.24670 1.17436 0.81381 0.75612 0.44421 0.92197 0.91564 0.76704 -0.13083 -0.28841 0.20162 1.17436 0.81398 0.74980 0.57229 0.92972 0.92593 0.76329 0.17422 0.13444 0.24877 1.17437 0.81399 0.75124 0.55187 0.92518 0.93013 0.75996 0.07002 0.15918 0.24928 1.17438 0.81399 0.75275 0.55621 0.91344 0.94148 0.75736 0.07883 0.18948 0.25094 1.17441 0.81411 0.75374 0.53478 0.92488 0.92613 0.75403 0.04128 0.08961 0.24620 1.17441 0.81414 0.75417 0.53618 0.93973 0.91227 0.75413 0.14769 -0.03204 0.24511 0.51778 0.25554 0.51594 0.24797 0.51371 0.27225 0.50721 0.24861 0.51008 0.25656 0.51544 0.26528 0.51566 0.24175 0.51571 0.24560 0.51834 0.25556 0.51599 0.24363 0.51617 0.25694 0.51598 0.25461 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 O 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 -0.295352 -0.094827 -0.280888 -0.459498 0.346723 -0.549274 0.173551 0.184909 -0.421656 0.424467 -0.486800 -0.385221 -0.428872 -0.259179 -0.245792 0.226679 0.236089 0.214049 0.244182 0.233359 0.219287 0.242594 0.238691 0.226099 0.240376 0.226888 0.229413 0.00000 4.84076440e-01 -5.69889711e-01 -7.64030033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2304 -1.4485 -1.9420 2.7172 -83.7744 -75.9371 -92.9461 5.2803 8.7006 -1.6001 0.4448 8.2821 -8.7269 5.2803 8.7006 -1.6001 55.1696 14.1287 -0.6048 5.6366 -15.4206 -24.8324 -6.1435 -0.5485 -1.3100 7.6867 -2980.3712 -950.6706 -163.8119 46.7265 125.7448 -23.0584 3.1423 -5.3034 2.5582 -630.1662 -596.1646 -213.3936 -19.0819 8.7740 0.7319 0 -615.0616116 5.775E-9 4.77E-5 0.3306741,6.1575517,-6.4882258,3.9257884,6.468681,-1.1896351 C01 [X(C14H12O1)] 0.4840764 -0.5698897 -0.76403 @ 0.000055298 0.000034672 -0.000058414 0.000067094 0.000050680 -0.000030247 -0.000226255 -0.000075663 0.000114511 0.000020246 -0.000085118 -0.000003324 0.000097376 -0.000046738 -0.000014887 0.000006684 0.000040594 0.000019345 -0.000115278 0.000011408 0.000020388 0.000020249 0.000007160 -0.000002612 0.000055973 0.000055527 0.000007494 0.000002558 -0.000010446 -0.000004923 -0.000092393 0.000032000 -0.000005267 0.000086823 -0.000016694 -0.000000435 0.000060907 -0.000065466 0.000006847 -0.000077656 -0.000069188 -0.000002405 0.000009625 0.000095015 0.000001904 -0.000017700 0.000007351 0.000006080 0.000063488 0.000032252 -0.000037344 -0.000004342 0.000019252 -0.000014177 -0.000005450 0.000011415 0.000009188 -0.000005990 -0.000020429 -0.000008416 -0.000003524 -0.000000508 -0.000002595 -0.000018307 -0.000007998 -0.000002755 0.000029897 -0.000007479 -0.000002939 -0.000013738 0.000006187 0.000000051 -0.000014757 0.000016576 -0.000000389 0.000015128 0.000002540 0.000004342 0.000004043 -0.000016900 0.000000979 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000148773 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6741.inp" -scrdir="/scratch/" chk=000148773-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 000148773 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000240 0.000051 0.001666 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.197542e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.1693689646 174 408 174 52 52 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 27 27 27 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.516533 0.000000 1.538066 1.495635 0.000000 2.568073 1.526249 2.586510 0.000000 2.585280 2.579864 1.491308 2.939910 0.000000 3.517258 2.555539 2.916048 1.551351 2.536123 0.000000 3.401539 2.966522 2.518585 2.577102 1.409226 1.527585 0.000000 4.705717 4.408862 3.838254 3.874688 2.462790 2.593695 1.446278 0.000000 3.476589 3.863122 2.514299 4.344324 1.432434 3.863838 2.471673 2.849654 0.000000 5.243986 5.266560 4.337075 5.032810 2.846754 3.916146 2.502970 1.452905 2.448905 0.000000 4.716771 5.024125 3.800115 5.200637 2.455004 4.394931 2.867974 2.492984 1.390705 1.433362 0.000000 5.826668 5.336268 5.050758 4.455490 3.799317 3.025343 2.533702 1.437685 4.285687 2.473498 3.786912 0.000000 6.643743 6.668454 5.770649 6.310767 4.280416 5.089169 3.811640 2.495533 3.761451 1.433706 2.493733 2.830202 0.000000 7.081120 6.694470 6.291968 5.838901 4.934926 4.422706 3.808994 2.472876 5.118354 2.842877 4.276116 1.397381 2.442925 0.000000 7.439872 7.277415 6.602499 6.650882 5.135608 5.297850 4.318738 2.872836 4.911633 2.462969 3.772228 2.454473 1.395583 1.429593 0.000000 2.190958 1.097288 2.240465 2.258346 3.523595 3.365684 3.946165 5.390698 4.738543 6.256317 5.961442 6.266030 7.661959 7.639849 8.262290 0.000000 2.191845 2.247372 1.097917 3.553358 2.210615 3.855868 3.390541 4.601903 2.784748 4.899116 4.137057 5.868333 6.306453 7.050611 7.244781 2.561521 0.000000 3.394102 2.172723 3.478176 1.105335 3.969869 2.183309 3.510924 4.732295 5.393859 5.988459 6.240728 5.092873 7.214885 6.471809 7.425022 2.423693 4.312978 0.000000 2.556589 2.139376 3.052314 1.105424 3.270663 2.185563 2.927909 4.062576 4.536997 5.143132 5.318111 4.613208 6.363800 5.923857 6.696278 2.944479 4.094150 1.783160 0.000000 4.140452 2.916395 3.276423 2.184675 3.037608 1.110308 2.156531 3.081512 4.322463 4.370471 4.854409 3.375893 5.489001 4.718502 5.637661 3.454431 4.000458 2.440992 3.088007 0.000000 4.346212 3.484176 3.943702 2.166331 3.415036 1.103704 2.178173 2.734505 4.622894 4.162971 4.916735 2.655868 5.123730 3.989505 5.064565 4.273177 4.927690 2.536000 2.439044 1.770282 0.000000 3.518291 4.160527 2.697551 4.948319 2.183323 4.719055 3.451397 3.945752 1.096339 3.447343 2.162926 5.381959 4.653419 6.190047 5.889771 4.897271 2.603412 5.978749 5.127984 5.136338 5.559489 0.000000 5.539196 5.990506 4.679666 6.260384 3.453309 5.491046 3.964102 3.482421 2.166133 2.186716 1.096141 4.657877 2.714837 4.903875 4.105967 6.894971 4.861967 7.312344 6.336414 5.928834 5.994570 2.504811 0.000000 5.888059 5.186428 5.204843 4.082783 4.176874 2.669816 2.780172 2.197116 4.950673 3.472129 4.681894 1.094265 3.924138 2.149978 3.438225 6.032419 6.082498 4.514538 4.290686 2.929328 2.009597 6.029810 5.627739 0.000000 7.230842 7.407477 6.365962 7.197048 4.905191 6.053405 4.682633 3.481564 4.092331 2.182429 2.707170 3.926845 1.096676 3.442942 2.167549 8.392143 6.784407 8.148899 7.223625 6.452913 6.161630 4.799570 2.465169 5.020806 0.000000 7.953507 7.468890 7.208408 6.470016 5.913032 5.055246 4.694094 3.462748 6.189793 3.938508 5.371709 2.163080 3.431370 1.095658 2.189076 8.376747 7.998485 6.971879 6.543987 5.276545 4.443322 7.268717 5.981219 2.470161 4.344248 0.000000 8.508061 8.372054 7.680072 7.725606 6.204985 6.365133 5.414172 3.968208 5.886004 3.457856 4.658750 3.441651 2.167320 2.191566 1.095446 9.357512 8.296878 8.479264 7.742480 6.677736 6.071415 6.813675 4.807113 4.332706 2.505349 2.516298 0.000000 C14H12O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,12,11,9,6,4,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27OCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s12;s13s14;s2;s3;s4;s4;s6;s6;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3941665 0.4284368 0.3383057 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= 6555 NPrTT= 33762 LenC2= 6142 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.24D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.878399039876 -614.942144667096 -0.063745627220 -615.031283064292 -0.089138397196 -614.738942612198 0.292340452093 -615.025072987873 -0.286130375675 -615.061593433893 -0.036520446020 -615.061643356480 -0.000049922586 -615.061671866922 -0.000028510442 -615.061674757706 -0.000002890784 -615.061620303928 0.000054453777 -615.061620521185 -0.000000217256 -615.061620572174 -0.000000050989 -615.061620789737 -0.000000217563 -615.061620801713 -0.000000011976 -615.061620801989 -0.000000000276 -615.061620802107 -0.000000000118 -615.061620802113 -0.000000000005 -615.061620802 17 6.119317633698e+02 -3.248615114242e+03 1.112452361105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.39D+02 1.46D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.12D+02 2.27D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 5.77D-01 7.00D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 1.40D-04 1.02D-03. 56 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 2.68D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 4.29D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.47D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.881 -8.170 160.089 6.096 0.566 74.638 424.034 -37.048 347.922 11.637 6.865 129.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443.200S 2017-07-22T19:56:27.000+02:00 -18.76195 -9.95176 -9.95127 -9.92189 -9.92033 -9.91921 -9.91584 -9.91031 -9.90990 -9.90931 -9.90898 -9.90891 -9.90781 -9.90683 -9.90524 -0.94741 -0.80008 -0.75735 -0.72985 -0.69328 -0.68565 -0.65486 -0.62458 -0.58604 -0.56680 -0.55158 -0.53308 -0.49910 -0.47503 -0.45300 -0.43965 -0.43850 -0.41262 -0.39669 -0.38631 -0.38350 -0.37949 -0.36529 -0.36281 -0.34723 -0.33778 -0.33201 -0.32092 -0.30844 -0.29248 -0.28800 -0.28735 -0.26497 -0.24912 -0.22245 -0.20637 -0.19320 -0.07511 -0.04989 -0.01290 0.02516 0.03651 0.07441 0.09037 0.09699 0.10484 0.11039 0.11332 0.12514 0.12685 0.12784 0.13591 0.14831 0.15894 0.16487 0.18103 0.18637 0.19499 0.19664 0.20683 0.22156 0.23114 0.23344 0.24644 0.25076 0.26488 0.26871 0.27757 0.29463 0.29799 0.30455 0.30847 0.31757 0.32831 0.33268 0.33746 0.34090 0.35362 0.35787 0.35941 0.36586 0.37499 0.37927 0.38291 0.38822 0.39017 0.39855 0.40502 0.41171 0.42537 0.43138 0.43476 0.45218 0.45589 0.47334 0.48071 0.49393 0.51273 0.52062 0.53221 0.54743 0.57443 0.58237 0.59353 0.60045 0.61895 0.63918 0.64943 0.68359 0.69039 0.70254 0.74138 0.77886 0.80226 0.83101 0.85671 0.88250 0.88957 0.92178 0.93818 0.94740 0.96199 0.96889 0.98360 0.99090 1.01291 1.01802 1.02661 1.08903 1.12269 1.13429 1.15234 1.18002 1.20016 1.20777 1.22421 1.25629 1.27653 1.30606 1.35520 1.41789 1.45668 1.46119 1.64085 22.27147 22.46711 22.49822 22.56776 22.58385 22.59516 22.61510 22.65397 22.67112 22.68449 22.70096 22.76286 22.76853 22.81389 41.50005 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 O 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 -0.295344 -0.094840 -0.280881 -0.459461 0.346698 -0.549237 0.173460 0.184926 -0.421688 0.424476 -0.486779 -0.385177 -0.428871 -0.259177 -0.245786 0.226675 0.236090 0.214045 0.244177 0.233362 0.219279 0.242603 0.238687 0.226092 0.240371 0.226889 0.229410 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 O C C C C C C C C C C C C C C -0.295344 0.131835 -0.044791 -0.001238 0.346698 -0.096596 0.173460 0.184926 -0.179085 0.424476 -0.248092 -0.159086 -0.188500 -0.032288 -0.016376 0.00000 4.74837392e-01 -5.75034319e-01 -7.65956849e-01 2.19880501e+02 -8.16988270e+00 1.60089439e+02 6.09591625e+00 5.65830180e-01 7.46378361e+01 -10.4665 -0.0004 0.0001 0.0009 1.6269 10.5250 71.0681 83.2923 144.7104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.0247 83.2746 144.7091 182.2051 220.0043 238.1368 337.1468 365.3391 402.8283 423.2546 436.8785 454.8033 499.4092 539.0727 544.7814 573.5401 636.8274 651.7011 674.3948 698.1428 727.5354 759.3098 793.4897 809.1238 830.3446 835.4598 858.6117 883.1983 888.7681 956.5605 965.0687 974.8783 977.9524 991.5236 1018.9929 1032.7249 1060.6641 1064.3255 1096.3721 1154.6160 1172.9740 1181.1495 1200.0165 1210.3620 1225.6330 1234.6367 1245.0368 1270.4831 1304.4089 1322.8907 1354.2564 1372.7933 1400.7910 1412.1454 1417.9171 1434.9704 1455.9943 1457.1274 1473.1170 1520.6305 1579.5570 1605.4636 1630.8117 2964.6435 3004.3080 3052.5019 3065.6445 3091.4754 3108.3982 3120.9286 3122.2755 3133.5565 3145.7578 3151.4997 3166.0106 4.8296 3.2240 2.6091 5.2332 4.1174 3.4221 3.8600 3.7198 3.5926 3.6339 3.8407 4.3350 4.2657 3.4483 4.4668 6.0108 2.6049 5.1383 5.3909 4.2824 3.0360 1.3896 2.9840 3.7237 1.5257 4.2788 2.4778 1.7927 2.4711 1.3589 3.9710 1.5584 1.7574 1.3523 1.9941 2.2505 1.4938 1.7092 1.8188 1.3659 1.1803 1.2758 1.5894 1.8452 1.3311 1.6209 1.4212 1.5989 1.3908 1.6498 2.1662 1.7542 2.2551 5.5630 4.0492 2.8773 1.2412 1.1092 2.2150 3.8133 7.8779 5.9879 6.6732 1.0682 1.0606 1.0910 1.1014 1.0875 1.0949 1.0866 1.0861 1.0886 1.0980 1.0940 1.0994 0.0144 0.0132 0.0322 0.1024 0.1174 0.1143 0.2585 0.2925 0.3435 0.3836 0.4319 0.5283 0.6268 0.5904 0.7811 1.1650 0.6224 1.2858 1.4446 1.2298 0.9468 0.4720 1.1070 1.4364 0.6198 1.7596 1.0762 0.8239 1.1501 0.7326 2.1791 0.8726 0.9903 0.7833 1.2199 1.4142 0.9902 1.1407 1.2881 1.0729 0.9568 1.0487 1.3485 1.5927 1.1781 1.4558 1.2980 1.5206 1.3943 1.7011 2.3407 1.9478 2.6071 6.5360 4.7964 3.4907 1.5502 1.3875 2.8321 5.1951 11.5807 9.0934 10.4566 5.5315 5.6404 5.9895 6.0987 6.1235 6.2332 6.2357 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