Gaussian 09 GINC-KIMIK2063 CBGUSER 000221317 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:23,18,21,22,16,17,19,20,13,14,9,15,10,7,12,8,11,6,3,1,2,4,5/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1,23.1/rA:38OO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s2s7;s3s9;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s7;s8;s9;s9;s13;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17143.inp" -scrdir="/scratch/" chk=000221317.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221317 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 7 7 7 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 35 11 12 6 6 8 8 9 11 24 10 25 12 26 27 13 14 15 16 28 17 29 19 20 18 30 18 31 32 21 33 22 34 23 36 23 37 38 1.382 0.9952 1.2018 1.2112 1.2175 1.213 1.5385 1.5448 1.5347 1.5215 1.1352 1.5094 1.1298 1.5222 1.1142 1.1123 1.4033 1.4025 1.492 1.397 1.0897 1.3972 1.0937 1.4025 1.4048 1.3991 1.0894 1.3984 1.0901 1.0897 1.3969 1.0896 1.397 1.0942 1.3998 1.0893 1.3982 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 8 8 8 9 9 11 6 6 6 7 7 10 7 7 7 12 12 26 8 8 13 1 1 2 3 3 9 10 10 16 10 10 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 5 8 8 9 11 24 11 24 24 7 10 25 10 25 25 12 26 27 26 27 27 13 14 14 2 7 7 9 15 15 16 28 28 17 29 29 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 36 36 23 37 37 22 38 38 112.5154 125.9803 115.3888 118.6158 112.1817 108.8491 109.7459 109.9428 108.9938 106.9919 108.7895 109.4504 106.6874 112.9608 108.7493 110.0014 112.0636 110.3764 111.1603 110.262 108.2267 104.4678 118.9494 121.0466 120.0024 119.9934 110.1793 129.8267 121.1696 122.1165 116.7104 119.8353 120.4366 119.7279 119.8618 120.1387 119.9946 122.6143 117.6392 119.7391 120.1573 119.8554 119.9873 120.1544 119.7325 120.113 119.9876 120.0006 120.0118 119.9454 120.7271 119.3241 120.1519 119.352 120.495 120.1546 119.9048 119.9405 119.9243 119.927 120.1479 120.0789 119.9185 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 4 4 4 5 5 5 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 9 9 24 24 6 6 7 7 25 25 7 7 26 26 27 27 8 8 14 14 8 8 13 13 3 3 9 9 10 10 28 28 10 10 29 29 12 12 20 20 12 12 19 19 13 13 30 30 14 14 31 31 15 15 33 33 15 15 34 34 19 19 36 36 20 20 37 37 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 7 7 10 25 7 10 25 6 10 25 6 10 25 6 10 25 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 13 14 13 14 13 14 3 15 3 15 3 15 16 28 16 28 17 29 17 29 19 20 19 20 18 30 18 30 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 0.4139 -179.8491 116.085 -120.0561 -1.0726 -62.5872 61.2716 -179.7449 -66.1479 172.1069 49.6882 171.9544 50.2092 -72.2095 55.1702 -66.575 171.0064 152.2874 -84.4026 31.0367 -86.4412 36.8688 152.308 30.5383 153.8483 -90.7124 65.3326 -114.9639 -57.9148 121.7886 -176.138 3.5654 119.9269 -60.5299 -118.701 60.8422 3.0149 -177.4419 -11.5289 167.8035 -134.9033 44.429 111.3967 -69.2709 179.1524 -0.6688 -0.3957 179.7831 -179.181 1.6253 0.3574 -178.8362 -155.08 23.923 25.5945 -155.4025 0.1437 -179.8973 179.9662 -0.0748 -0.0668 179.8371 179.128 -0.9681 179.5675 0.2436 0.5847 -178.7393 -179.9483 -0.3232 -0.9154 178.7097 0.1467 -179.8835 -179.8123 0.1575 -0.1853 179.8449 179.9112 -0.0587 0.0697 -179.7751 179.4032 -0.4417 0.5888 -179.7445 -179.0319 0.6347 -0.3992 179.8292 179.4456 -0.326 0.069 179.8404 -179.5969 0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 12005 LenP2D= 38101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.80D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00243 0.00377 0.00456 0.00504 0.00676 0.00799 0.01464 0.01699 0.01980 0.02010 0.02034 0.02073 0.02084 0.02090 0.02091 0.02100 0.02104 0.02105 0.02108 0.02110 0.02112 0.02116 0.02118 0.02119 0.02128 0.03042 0.03906 0.03944 0.04183 0.04505 0.04796 0.04987 0.05532 0.06062 0.06115 0.06884 0.09355 0.12294 0.15438 0.15910 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16027 0.16086 0.16146 0.17190 0.18268 0.21240 0.21980 0.22000 0.22001 0.22006 0.23474 0.23523 0.23804 0.24223 0.24608 0.24931 0.25157 0.25255 0.25526 0.25686 0.26007 0.27601 0.29530 0.30082 0.30284 0.30486 0.30924 0.31930 0.32253 0.32527 0.32870 0.34314 0.34377 0.34779 0.34793 0.34804 0.34847 0.34860 0.34877 0.34888 0.34900 0.35477 0.41500 0.41632 0.41717 0.41776 0.45231 0.45318 0.45523 0.45774 0.45856 0.45910 0.46127 0.47432 0.47997 0.48811 0.78253 0.96934 0.99750 1.02811 RFO step: Lambda=-3.06361482D-08. 1 2 3 0.00163379 0.00000154 0.00000000 0.00000092 0.00000002 0.00000002 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 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 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 2.66227 1.87969 2.34974 2.39436 2.42603 2.42998 2.95121 2.94408 2.91959 2.89064 2.08334 2.87570 2.08364 2.89487 2.09347 2.09078 2.67679 2.67887 2.83020 2.66860 2.07234 2.66488 2.06912 2.68682 2.68788 2.67068 2.06980 2.67348 2.06956 2.07031 2.66593 2.06907 2.66051 2.06942 2.67327 2.06966 2.67684 2.06973 2.07057 1.90271 2.18337 2.04257 2.05713 1.93144 1.88130 1.90519 1.97254 1.91867 1.85200 1.88666 1.89239 1.80385 2.02283 1.92044 1.92417 1.96333 1.92286 1.91213 1.88938 1.90288 1.87079 2.07557 2.12107 2.08654 2.13819 1.92972 2.21213 2.09350 2.11486 2.07479 2.10057 2.08937 2.09324 2.09481 2.09815 2.09019 2.13763 2.06491 2.08063 2.09329 2.09265 2.09725 2.09961 2.08931 2.09425 2.09151 2.09608 2.09560 2.09941 2.10421 2.07956 2.10205 2.06216 2.11897 2.09568 2.09300 2.09450 2.09438 2.09455 2.09426 2.09422 2.09376 2.09520 -0.07974 -3.14152 2.32361 -1.75371 0.28831 -0.83372 1.37215 -2.86902 -1.01158 -3.13902 0.94660 3.10652 0.97908 -1.21848 1.10224 -1.02520 3.06043 -3.06555 -0.95578 1.09820 -0.95371 1.15606 -3.07315 1.11182 -3.06160 -1.00762 1.36636 -1.69123 -0.77367 2.45192 -2.87763 0.34797 1.92524 -1.21270 -2.23355 0.91170 -0.03788 3.10736 0.12318 -3.02713 -2.00568 1.12719 2.24788 -0.90243 3.13662 -0.00237 -0.00855 3.13565 3.14059 0.00762 0.00267 -3.13030 3.10089 -0.03566 -0.03187 3.11477 0.00821 -3.13608 -3.13599 0.00291 0.00352 3.14068 3.13653 -0.00949 -3.13610 0.00376 0.00040 3.14026 3.13897 -0.00381 0.00226 -3.14052 -0.00198 3.13932 -3.14087 0.00043 -0.00388 3.13801 -3.14103 0.00086 -0.00261 3.14084 3.14069 0.00095 -0.00270 3.13842 3.14012 -0.00195 0.00218 -3.13851 -3.14127 0.00123 0.00047 3.14116 -3.14065 0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 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0.00025 0.00035 0.00028 0.00026 0.00036 0.00003 0.00006 0.00004 0.00008 -0.00003 0.00001 0.00128 0.00114 0.00120 0.00106 0.00115 0.00101 -0.00043 -0.00046 -0.00043 -0.00046 -0.00051 -0.00054 -0.00015 -0.00016 -0.00001 -0.00002 0.00014 0.00022 0.00000 0.00008 0.00015 0.00027 0.00018 0.00030 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00007 -0.00004 0.00002 0.00002 -0.00011 -0.00010 -0.00001 -0.00008 0.00011 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00015 -0.00001 -0.00008 -0.00005 0.00000 0.00001 -0.00052 0.00009 -0.00001 0.00000 0.00001 0.00014 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00012 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00010 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0.00000 0.00005 -0.00012 -0.00008 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00004 0.00006 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00004 2.66242 1.87969 2.34966 2.39431 2.42603 2.42999 2.95069 2.94416 2.91958 2.89064 2.08335 2.87584 2.08364 2.89485 2.09345 2.09078 2.67677 2.67885 2.83032 2.66861 2.07235 2.66489 2.06915 2.68681 2.68787 2.67068 2.06980 2.67348 2.06957 2.07031 2.66594 2.06907 2.66052 2.06942 2.67327 2.06966 2.67685 2.06973 2.07057 1.90267 2.18336 2.04258 2.05713 1.93145 1.88121 1.90513 1.97260 1.91879 1.85196 1.88678 1.89250 1.80404 2.02248 1.92044 1.92415 1.96332 1.92285 1.91212 1.88937 1.90287 1.87085 2.07558 2.12102 2.08658 2.13821 1.92966 2.21217 2.09356 2.11485 2.07474 2.10054 2.08939 2.09325 2.09479 2.09811 2.09025 2.13767 2.06486 2.08064 2.09330 2.09263 2.09725 2.09962 2.08930 2.09426 2.09150 2.09609 2.09560 2.09940 2.10423 2.07956 2.10205 2.06217 2.11896 2.09569 2.09299 2.09450 2.09437 2.09455 2.09426 2.09421 2.09376 2.09521 -0.07985 3.14157 2.32426 -1.75333 0.28882 -0.83306 1.37253 -2.86851 -1.01160 -3.13904 0.94688 3.10649 0.97905 -1.21821 1.10235 -1.02510 3.06083 -3.06547 -0.95573 1.09831 -0.95371 1.15603 -3.07312 1.11188 -3.06156 -1.00752 1.36601 -1.69155 -0.77400 2.45162 -2.87812 0.34751 1.92792 -1.21036 -2.23086 0.91404 -0.03549 3.10941 0.12302 -3.02730 -2.00582 1.12705 2.24769 -0.90263 3.13625 -0.00275 -0.00858 3.13561 3.14097 0.00812 0.00270 -3.13015 3.10079 -0.03567 -0.03196 3.11476 0.00822 -3.13608 -3.13597 0.00291 0.00352 3.14072 3.13641 -0.00957 -3.13606 0.00381 0.00036 3.14023 3.13895 -0.00384 0.00232 -3.14048 -0.00196 3.13931 -3.14083 0.00044 -0.00391 3.13801 -3.14110 0.00082 -0.00262 3.14083 3.14068 0.00094 -0.00273 3.13837 3.14010 -0.00198 0.00221 -3.13852 -3.14124 0.00122 0.00046 3.14119 -3.14065 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.009623 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.521789e-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 1 1 2 3 4 5 6 7 7 7 7 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 35 11 12 6 6 8 8 9 11 24 10 25 12 26 27 13 14 15 16 28 17 29 19 20 18 30 18 31 32 21 33 22 34 23 36 23 37 38 1.4088 0.9947 1.2434 1.267 1.2838 1.2859 1.5617 1.5579 1.545 1.5297 1.1025 1.5218 1.1026 1.5319 1.1078 1.1064 1.4165 1.4176 1.4977 1.4122 1.0966 1.4102 1.0949 1.4218 1.4224 1.4133 1.0953 1.4147 1.0952 1.0956 1.4107 1.0949 1.4079 1.0951 1.4146 1.0952 1.4165 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 5 8 8 8 9 9 11 6 6 6 7 7 10 7 7 7 12 12 26 8 8 13 1 1 2 3 3 9 10 10 16 10 10 17 12 12 19 13 13 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 5 8 8 9 11 24 11 24 24 7 10 25 10 25 25 12 26 27 26 27 27 13 14 14 2 7 7 9 15 15 16 28 28 17 29 29 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 36 36 23 37 37 22 38 38 109.0173 125.0981 117.0304 117.8647 110.6633 107.7908 109.1593 113.0185 109.9316 106.1118 108.0977 108.4257 103.3528 115.8998 110.0329 110.2466 112.4904 110.1716 109.5569 108.2536 109.0272 107.1883 118.9212 121.5286 119.5499 122.5095 110.565 126.7456 119.9488 121.1728 118.8765 120.3541 119.7121 119.9337 120.024 120.215 119.7591 122.4771 118.3108 119.2115 119.9365 119.8999 120.1634 120.299 119.7088 119.9917 119.8344 120.0967 120.0689 120.2871 120.5625 119.1503 120.4385 118.1532 121.4083 120.0739 119.9199 120.0061 119.999 120.0089 119.9921 119.9898 119.9639 120.0463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 4 4 4 5 5 5 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 9 9 24 24 6 6 7 7 25 25 7 7 26 26 27 27 8 8 14 14 8 8 13 13 3 3 9 9 10 10 28 28 10 10 29 29 12 12 20 20 12 12 19 19 13 13 30 30 14 14 31 31 15 15 33 33 15 15 34 34 19 19 36 36 20 20 37 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 7 7 10 25 7 10 25 6 10 25 6 10 25 6 10 25 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 13 14 13 14 13 14 3 15 3 15 3 15 16 28 16 28 17 29 17 29 19 20 19 20 18 30 18 30 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 -4.5686 180.0043 133.1328 -100.4799 16.519 -47.7688 78.6185 -164.3825 -57.9594 -179.8529 54.2364 177.9903 56.0969 -69.8138 63.1539 -58.7395 175.3497 -175.6428 -54.762 62.9223 -54.6435 66.2373 -176.0784 63.7023 -175.4169 -57.7326 78.2865 -96.9003 -44.3283 140.4848 -164.876 19.9371 110.3084 -69.4824 -127.9728 52.2364 -2.1705 178.0387 7.0579 -173.442 -114.9169 64.5832 128.7943 -51.7056 179.7153 -0.1356 -0.4897 179.6594 179.9427 0.4365 0.1532 -179.353 177.6676 -2.043 -1.8261 178.4632 0.4704 -179.6839 -179.679 0.1667 0.2016 179.9475 179.7101 -0.544 -179.6852 0.2156 0.0229 179.9237 179.8497 -0.218 0.1293 -179.9384 -0.1132 179.8699 -179.9584 0.0246 -0.2224 179.7945 -179.9676 0.0494 -0.1495 179.9566 179.9484 0.0545 -0.1545 179.8183 179.9154 -0.1118 0.1248 -179.8235 -179.9814 0.0703 0.0271 179.9752 -179.9457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 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3.918451 3.439653 7.654278 8.687710 8.987467 9.880448 10.016141 4.653061 2.318924 4.703609 5.372175 0.000000 4.850533 3.520734 5.067682 4.274767 2.754178 3.106402 2.975421 2.786580 4.320677 2.184196 3.594531 5.182561 3.443749 1.094934 6.530475 3.924217 2.172633 3.439891 7.112097 7.499401 8.470136 8.794774 9.227847 2.344597 3.847800 5.048589 4.396141 4.350320 0.000000 5.870763 5.548475 8.272354 5.805245 6.327156 5.568897 5.835259 4.706690 7.106611 3.444836 5.596801 8.284914 2.176214 3.924599 9.632718 1.095289 3.441292 2.180031 9.975817 10.761738 11.346690 12.041211 12.309660 6.194030 4.679804 7.039829 7.515578 2.505371 5.019505 0.000000 6.481574 4.823784 7.200005 6.106141 4.984713 5.182508 5.196562 4.735351 6.670021 3.440042 5.325608 7.504489 3.916985 2.172282 8.919823 3.439780 1.095166 2.179425 9.557980 9.821442 10.933245 11.161198 11.669786 4.706163 5.588741 7.266837 6.843198 5.013615 2.496440 4.347127 0.000000 6.899008 5.703474 8.563826 6.716205 6.414953 6.134558 6.300749 5.450280 7.780680 3.928832 6.136321 8.794893 3.439584 3.441877 10.237624 2.179541 2.180581 1.095562 10.771209 11.244169 12.176395 12.593944 13.023308 6.217868 5.906584 8.061731 8.095840 4.345495 4.342652 2.512990 2.511114 0.000000 4.918441 6.230503 4.059506 4.662488 4.802147 4.534861 4.160266 4.767375 2.640219 6.280684 5.098366 2.801152 7.165141 7.031883 2.191684 8.546833 8.432656 9.109110 1.094907 3.451719 2.166524 3.924464 3.434028 4.657256 4.627402 2.462184 2.298852 6.923687 6.686189 9.297500 9.113180 10.203398 0.000000 5.252328 5.619508 2.472623 7.788342 6.872878 6.998033 5.084844 6.555145 4.197062 7.669481 5.141623 2.672759 8.717426 7.931205 2.166150 9.849581 9.161851 10.051462 3.435275 1.095089 3.922355 2.188212 3.448267 5.102406 6.805320 4.644124 4.618665 8.787316 7.356984 10.699414 9.554614 11.028748 4.344873 0.000000 0.994690 2.404941 3.654435 6.027654 6.060747 5.367260 3.283780 3.912280 3.766841 4.353135 1.971652 3.959075 4.574446 5.151683 5.122569 5.508866 5.998069 6.156639 5.901386 5.827669 7.131444 7.070010 7.646708 4.060575 3.692420 3.535336 4.843802 4.404557 5.427866 6.007545 6.789950 7.037739 5.780196 5.605798 0.000000 7.111558 8.486932 5.836176 6.897150 7.050060 6.912797 6.585768 7.256215 5.046471 8.769552 7.409726 4.731407 9.636856 9.482191 3.448193 11.026599 10.889130 11.597119 2.175095 3.922761 1.095215 3.444253 2.179519 6.986100 7.072164 4.849434 4.686633 9.335709 9.059499 11.751333 11.524279 12.691021 2.490371 5.017556 7.855855 0.000000 7.375261 8.079720 4.894021 9.321892 8.617696 8.752594 7.232779 8.564761 6.033148 9.841021 7.469145 4.680149 10.870457 10.196017 3.448453 12.095237 11.493150 12.382055 3.924884 2.173501 3.443892 1.095252 2.181100 7.317200 8.681763 6.269918 6.186004 10.819454 9.593020 12.920130 11.906168 13.395117 5.019700 2.526380 7.757905 4.348809 0.000000 8.111395 9.242123 6.155313 8.955308 8.681659 8.710683 7.808521 8.835367 6.343788 10.282761 8.362379 5.429346 11.244024 10.831208 3.932408 12.585126 12.216500 13.032871 3.439755 3.438450 2.179464 2.182051 1.095698 8.052047 8.779794 6.340126 6.204674 11.038542 10.289377 13.361301 12.741800 14.104567 4.335623 4.356933 8.674116 2.509594 2.512635 0.000000 0.5863852 0.1276912 0.1152819 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11928 LenP2D= 37747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.73D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.68816016124 -1085.05986199228 0.628298168952 -1083.63661930506 1.423242687220 -1085.97404860524 -2.337429300171 -1085.98623974300 -0.012191137765 -1086.05525856703 -0.069018824026 -1086.20476484468 -0.149506277655 -1086.21711207322 -0.012347228540 -1086.21906424939 -0.001952176171 -1086.21954762843 -0.000483379036 -1086.21956248546 -0.000014857029 -1086.21956705468 -0.000004569219 -1086.21963149081 -0.000064436133 -1086.21962805362 0.000003437196 -1086.21963237554 -0.000004321920 -1086.21963221471 0.000000160826 -1086.21963758217 -0.000005367456 -1086.21963826094 -0.000000678775 -1086.21963826659 -0.000000005654 -1086.21963826690 -0.000000000307 -1086.21963826691 -0.000000000006 -1086.21963826696 -0.000000000050 -1086.21963827 22 1.082519829696e+03 -6.247059388656e+03 2.223514880881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47544399e-01 1.12572663e-01 -1.86562231e+00 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004111916 -0.016394357 -0.026262325 0.014813774 0.063951881 0.028126065 0.015836706 0.049904266 0.057047457 -0.018995920 -0.090173654 -0.034242918 0.009528315 0.025016052 0.093763323 0.001459995 0.049543900 -0.055820897 -0.000337681 0.005245795 0.021806138 0.001947383 0.005371771 -0.023555011 -0.000196897 -0.010385644 -0.010920947 -0.005644008 -0.005600679 -0.002314234 -0.009224411 -0.043687562 -0.010257300 -0.015881056 -0.043235773 -0.049882183 -0.001697040 -0.002623660 -0.005087292 -0.004887118 0.003079417 0.010330337 0.006136792 0.004212168 0.004687492 0.006914296 0.000393349 -0.008531536 0.001936324 0.003902560 0.009004775 0.010341140 0.004247892 -0.000386451 0.005104268 -0.006565158 -0.005091970 -0.001384094 0.009499788 0.006103307 -0.002545838 -0.009298414 -0.004515410 -0.004761862 0.008773185 0.003763754 -0.010986632 -0.003176760 -0.003493565 -0.000156363 -0.004554189 -0.016618649 0.002116096 0.003167510 0.017013997 0.000852749 -0.000113144 0.005696712 0.001078762 0.001630219 0.001600322 -0.002452947 -0.002295265 -0.003067730 0.000251793 0.000731972 -0.000337657 0.002570582 -0.000140249 -0.003350558 0.001161315 0.001501156 0.002846725 0.003785837 0.001568396 0.000018037 0.002638782 -0.002478475 -0.001160347 0.001668824 0.000081349 0.000232634 0.000686495 0.000415125 0.004780769 -0.001178277 -0.003580114 -0.001616606 -0.002801320 0.002738363 0.000657168 -0.003586849 -0.000673020 -0.000965425 0.093763323 0.020283435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.24950775324 -1086.24953569162 -0.000027938384 -1086.24953295897 0.000002732645 -1086.24953586843 -0.000002909458 -1086.24953592694 -0.000000058506 -1086.24953594888 -0.000000021947 -1086.24953595172 -0.000000002836 -1086.24953595187 -0.000000000154 -1086.24953595188 -0.000000000006 -1086.24953595 9 1.081147291695e+03 -6.201130922626e+03 2.201599047794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815879 -18.815619 -18.815320 -18.769771 -18.769225 -14.215315 -10.045085 -10.004562 -9.985918 -9.950721 -9.936608 -9.935039 -9.932004 -9.930829 -9.930271 -9.927811 -9.926036 -9.924740 -9.922585 -9.919599 -9.919130 -9.918815 -9.917517 -1.122390 -1.020292 -0.969831 -0.965083 -0.941718 -0.810241 -0.798309 -0.777312 -0.729066 -0.707580 -0.695917 -0.688663 -0.676174 -0.650620 -0.587581 -0.578103 -0.569877 -0.563831 -0.554688 -0.531751 -0.513332 -0.496341 -0.487504 -0.471676 -0.466506 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13236 0.85938 0.95151 0.89340 1.25680 1.15655 1.03251 0.49951 0.39045 0.26548 1.13255 0.85911 0.97945 0.85246 1.02418 1.09448 1.25481 0.32993 0.25310 0.41856 1.13254 0.85913 0.97587 0.87839 1.32902 1.06769 0.96694 0.43446 0.21747 0.34712 1.13278 0.85881 0.99362 0.93051 1.02729 1.01413 1.24118 0.35978 0.24608 0.38456 1.13276 0.85881 0.99084 0.93630 1.02952 1.36437 0.89312 0.35825 0.45244 0.18825 1.15978 0.83048 0.90843 0.61275 0.93867 0.98684 0.95237 0.30603 0.13102 0.05154 1.17427 0.81396 0.72311 0.63654 0.85566 0.84985 0.93879 0.03247 0.01125 0.18255 1.17443 0.81376 0.73360 0.71539 0.90506 0.77403 0.89378 0.06159 0.07012 0.17987 1.17421 0.81407 0.71848 0.70498 0.84948 0.91036 0.93766 0.08498 0.17106 0.19906 1.17435 0.81393 0.75112 0.40432 0.86587 0.81638 0.91825 -0.13756 0.13483 -0.24344 1.17469 0.81383 0.80684 0.25841 0.73859 0.88877 0.78565 0.14787 0.11657 0.08101 1.17463 0.81369 0.79081 0.36792 0.93644 0.85231 0.66706 0.00926 0.05552 0.17535 1.17440 0.81403 0.75402 0.55819 0.90845 0.78657 0.91503 0.08457 0.22910 0.19385 1.17438 0.81399 0.75420 0.55550 0.92326 0.77412 0.91581 0.09351 0.18629 0.14372 1.17436 0.81383 0.75152 0.48390 0.90114 0.91105 0.79520 -0.08796 -0.22393 0.20784 1.17441 0.81414 0.75543 0.52722 0.91070 0.77949 0.91607 0.07225 0.19415 0.07982 1.17441 0.81411 0.75595 0.53325 0.90284 0.78005 0.92247 0.00267 0.22446 0.12243 1.17443 0.81415 0.75761 0.53882 0.92722 0.77397 0.89638 0.14117 0.21202 -0.00381 1.17439 0.81397 0.75361 0.57684 0.93869 0.91446 0.75434 0.06930 0.10389 0.23327 1.17441 0.81400 0.75606 0.55974 0.91796 0.94531 0.73811 0.03552 0.19298 0.21134 1.17441 0.81410 0.75400 0.53520 0.91231 0.93059 0.76411 -0.01787 0.14851 0.23311 1.17441 0.81413 0.75526 0.53473 0.93220 0.91312 0.76060 0.07226 0.04139 0.23175 1.17445 0.81412 0.76016 0.53308 0.94230 0.90549 0.74275 0.13590 -0.00577 0.21834 0.50713 0.17905 0.51015 0.20975 0.50395 0.23015 0.50758 0.23230 0.51554 0.24963 0.51369 0.23693 0.51546 0.25370 0.51516 0.25341 0.51522 0.25134 0.51807 0.23337 0.50969 0.21111 0.47160 0.14390 0.51507 0.25024 0.51496 0.24851 0.51498 0.24857 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.437951 -0.198631 -0.208645 -0.188734 -0.204662 0.122095 -0.218464 -0.321637 -0.564335 0.501946 0.187782 0.156994 -0.418203 -0.334794 0.273058 -0.223680 -0.232644 -0.231954 -0.332764 -0.345429 -0.248465 -0.229854 -0.220828 0.313817 0.280099 0.265899 0.260121 0.234833 0.249385 0.230835 0.231432 0.233440 0.248561 0.279200 0.384495 0.234697 0.236530 0.236455 0.00000 -6.99922939e-01 -1.45270490e-01 -1.10895888e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7790 -0.3692 -2.8187 3.3536 -96.8510 -148.6133 -128.1588 9.1406 -2.3722 1.5610 27.6900 -24.0722 -3.6178 9.1406 -2.3722 1.5610 -56.9131 -5.7401 11.1917 -51.2188 7.4689 7.8844 38.6846 22.0557 -12.7006 2.1068 -8122.7737 -1738.0577 -651.5860 105.9299 -79.6932 -65.0241 37.2479 -38.2611 48.8203 -1900.6446 -1796.3534 -342.1406 136.0644 8.6134 -14.9604 0 -1086.249536 9.404E-9 1.888E-5 20.5868598,-17.8971129,-2.689747,6.7958329,-1.7637023,1.1606021 C01 [X(C17H15N1O5)] -0.6999229 -0.1452705 -1.1089589 @ -0.000010917 -0.000015822 -0.000050237 -0.000012502 -0.000030148 -0.000020694 -0.000004460 -0.000020825 -0.000003815 0.000003154 -0.000014927 -0.000002078 -0.000007772 0.000009723 0.000040418 0.000024427 0.000068859 -0.000046895 0.000001893 -0.000000775 -0.000006976 -0.000078105 -0.000065238 0.000035230 0.000009367 -0.000016702 -0.000030337 0.000055070 0.000011713 0.000002241 0.000023199 0.000030286 0.000054859 0.000033326 0.000041813 0.000010195 -0.000011827 0.000000069 0.000002009 -0.000011525 -0.000006014 -0.000003210 -0.000027550 -0.000014741 -0.000003940 0.000000091 -0.000002660 0.000005078 0.000006060 0.000005165 -0.000003987 -0.000001787 -0.000001125 0.000002157 0.000003340 0.000005359 0.000002882 0.000007886 0.000004928 -0.000011819 -0.000004542 0.000002124 0.000003188 -0.000002119 0.000002410 -0.000003644 0.000001082 0.000000106 0.000001651 0.000002468 0.000007427 0.000000064 0.000005079 -0.000006705 0.000000698 -0.000002469 0.000002351 0.000010714 0.000000462 0.000009215 0.000014432 0.000001996 -0.000007828 0.000003772 -0.000003801 0.000002590 0.000003671 0.000000174 -0.000006352 0.000001466 -0.000000453 0.000004385 -0.000000472 -0.000000077 -0.000000991 -0.000000402 -0.000002284 -0.000000439 0.000003321 0.000000154 0.000002130 -0.000006383 0.000003130 -0.000003172 -0.000001611 -0.000001010 -0.000000793 0.000005880 0.000000894 0.000003861 -0.000006401 -0.000000053 0.000000742 -0.000001022 298.1855999999998 AuxInfo=1/0/N:23,18,21,22,16,17,19,20,13,14,9,15,10,7,12,8,11,6,3,1,2,4,5/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1,23.1/rA:38OO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s2s7;s3s9;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s7;s8;s9;s9;s13;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000221317 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:23,18,21,22,16,17,19,20,13,14,9,15,10,7,12,8,11,6,3,1,2,4,5/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1,23.1/rA:38OO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s2s7;s3s9;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s7;s8;s9;s9;s13;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18141.inp" -scrdir="/scratch/" chk=000221317-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221317 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000042 0.114359 0.027838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.1350430593 260 612 260 82 82 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 38 38 38 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 0 298.1855999999998 AuxInfo=1/0/N:23,18,21,22,16,17,19,20,13,14,9,15,10,7,12,8,11,6,3,1,2,4,5/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1,23.1/rA:38OO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s2s7;s3s9;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s7;s8;s9;s9;s13;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326754 0.000000 3.179369 3.231561 0.000000 5.105432 5.742837 5.991009 0.000000 5.160573 4.962479 5.023833 2.280357 0.000000 4.449601 4.696326 5.036524 1.283799 1.285891 0.000000 2.416316 2.482296 2.779356 3.567705 2.868307 2.525414 0.000000 3.065729 3.332959 4.318496 2.430930 2.443289 1.561714 1.557939 0.000000 2.826352 3.671755 2.426947 3.681148 3.286215 2.952199 1.544980 2.552032 0.000000 3.759652 3.327569 5.276919 3.299903 3.117390 2.501404 2.610371 1.521755 3.947436 0.000000 1.408810 1.243429 2.729806 4.812121 4.308377 3.866383 1.529660 2.494658 2.564186 3.001206 0.000000 3.244526 3.887319 1.267039 5.180531 4.473551 4.393749 2.558197 3.927994 1.531899 5.164042 3.021142 0.000000 4.161408 4.039480 6.325179 3.906396 4.344307 3.507108 3.738441 2.531223 4.964287 1.416498 3.777224 6.209513 0.000000 4.642500 3.473423 5.535684 4.162914 3.218907 3.162212 3.164576 2.565436 4.611437 1.417597 3.548100 5.622409 2.448814 0.000000 4.455869 5.354599 2.410999 5.940795 5.398516 5.360930 3.946884 5.159207 2.608771 6.510901 4.472028 1.497677 7.527723 7.015120 0.000000 5.271039 4.740627 7.403230 5.103412 5.353493 4.696714 4.925169 3.836607 6.266168 2.454053 4.797052 7.431676 1.412165 2.829315 8.806640 0.000000 5.658732 4.270672 6.741866 5.295770 4.482936 4.439144 4.503228 3.855009 5.988419 2.449237 4.619124 6.947963 2.821820 1.410193 8.371794 2.447081 0.000000 5.930090 4.842801 7.587015 5.696911 5.411444 5.077166 5.237415 4.354738 6.700993 2.833272 5.154539 7.753889 2.446106 2.450148 9.182029 1.413260 1.414747 0.000000 5.135273 6.335553 3.704203 5.621191 5.463710 5.330552 4.532674 5.419638 3.004551 6.894544 5.298083 2.559566 7.840467 7.542179 1.421802 9.195149 8.940196 9.686251 0.000000 5.341137 6.029325 2.833383 7.335403 6.614033 6.685987 5.060483 6.408892 3.899458 7.669060 5.346246 2.507331 8.704648 8.052992 1.422364 9.925914 9.359649 10.221882 2.453276 0.000000 6.427286 7.678275 4.867116 6.796712 6.702532 6.618878 5.941492 6.804754 4.415220 8.290673 6.666665 3.845431 9.218141 8.932782 2.456608 10.584064 10.334534 11.090065 1.410749 2.827547 0.000000 6.592028 7.425912 4.240907 8.268137 7.666040 7.749425 6.351080 7.613773 5.064893 8.942546 6.703366 3.809466 9.961223 9.365176 2.456472 11.222335 10.696528 11.558113 2.829635 1.407881 2.451728 0.000000 7.062676 8.154449 5.083425 8.036449 7.706588 7.722733 6.724419 7.786124 5.274465 9.218488 7.273715 4.333712 10.192321 9.758899 2.836711 11.522033 11.139319 11.954707 2.447765 2.445997 1.414634 1.416524 0.000000 3.315135 2.604663 2.828181 3.994084 2.609517 2.770438 1.102455 2.184025 2.182579 2.856273 2.119258 2.839317 4.179419 2.888016 4.215886 5.186311 4.213962 5.201935 4.922337 5.189337 6.291725 6.500090 6.972642 0.000000 2.849186 3.809733 4.695181 2.421841 3.261282 2.109521 2.195414 1.102617 2.750815 2.166293 2.815629 4.170772 2.596842 3.467392 5.266436 4.007480 4.615385 4.833281 5.366218 6.566220 6.706291 7.698220 7.760628 3.096195 0.000000 2.590780 4.100508 3.097200 3.656647 3.925800 3.259001 2.189661 2.755241 1.107817 4.202125 2.873998 2.153391 4.954295 5.136512 2.900625 6.325800 6.467220 6.977807 2.993891 4.228097 4.339916 5.266341 5.313457 3.099521 2.491231 0.000000 3.882661 4.546443 3.180328 3.216838 2.696391 2.580271 2.180701 2.811581 1.106393 4.237747 3.509317 2.162392 5.339431 4.805509 2.820739 6.639634 6.215265 7.012359 2.851748 4.164758 4.191225 5.172466 5.184987 2.501358 3.108150 1.782070 0.000000 3.989731 4.459740 6.496305 3.815863 4.761365 3.701114 3.977950 2.722550 4.957658 2.179204 3.978901 6.251635 1.096638 3.442133 7.466463 2.177693 3.918451 3.439653 7.654279 8.687710 8.987468 9.880448 10.016141 4.653062 2.318924 4.703609 5.372176 0.000000 4.850534 3.520735 5.067683 4.274767 2.754179 3.106402 2.975422 2.786581 4.320678 2.184197 3.594531 5.182561 3.443749 1.094933 6.530475 3.924217 2.172632 3.439891 7.112098 7.499402 8.470137 8.794774 9.227846 2.344597 3.847801 5.048589 4.396142 4.350321 0.000000 5.870763 5.548475 8.272354 5.805245 6.327155 5.568896 5.835258 4.706689 7.106611 3.444835 5.596801 8.284914 2.176214 3.924599 9.632717 1.095288 3.441292 2.180030 9.975817 10.761738 11.346689 12.041210 12.309659 6.194030 4.679803 7.039828 7.515578 2.505370 5.019504 0.000000 6.481575 4.823785 7.200006 6.106141 4.984713 5.182508 5.196563 4.735351 6.670022 3.440042 5.325609 7.504489 3.916985 2.172283 8.919823 3.439780 1.095166 2.179425 9.557981 9.821443 10.933246 11.161198 11.669786 4.706163 5.588741 7.266837 6.843199 5.013615 2.496439 4.347126 0.000000 6.899008 5.703474 8.563826 6.716205 6.414953 6.134558 6.300749 5.450280 7.780680 3.928832 6.136321 8.794893 3.439584 3.441877 10.237623 2.179541 2.180581 1.095562 10.771209 11.244169 12.176395 12.593944 13.023307 6.217868 5.906584 8.061730 8.095841 4.345495 4.342652 2.512990 2.511114 0.000000 4.918441 6.230503 4.059506 4.662488 4.802148 4.534861 4.160266 4.767375 2.640218 6.280685 5.098366 2.801152 7.165141 7.031883 2.191684 8.546834 8.432656 9.109110 1.094906 3.451719 2.166524 3.924464 3.434027 4.657256 4.627402 2.462184 2.298852 6.923687 6.686190 9.297500 9.113181 10.203398 0.000000 5.252328 5.619507 2.472623 7.788342 6.872878 6.998033 5.084843 6.555145 4.197062 7.669481 5.141622 2.672759 8.717425 7.931205 2.166149 9.849581 9.161850 10.051461 3.435275 1.095090 3.922355 2.188212 3.448267 5.102405 6.805320 4.644124 4.618665 8.787316 7.356984 10.699414 9.554614 11.028747 4.344873 0.000000 0.994690 2.404941 3.654436 6.027655 6.060747 5.367260 3.283780 3.912280 3.766842 4.353135 1.971652 3.959075 4.574446 5.151683 5.122569 5.508866 5.998069 6.156639 5.901386 5.827669 7.131444 7.070010 7.646708 4.060575 3.692420 3.535337 4.843803 4.404557 5.427866 6.007545 6.789951 7.037739 5.780196 5.605799 0.000000 7.111557 8.486932 5.836176 6.897150 7.050060 6.912797 6.585767 7.256215 5.046470 8.769552 7.409725 4.731406 9.636856 9.482190 3.448193 11.026599 10.889130 11.597118 2.175094 3.922760 1.095215 3.444253 2.179518 6.986099 7.072163 4.849434 4.686633 9.335709 9.059499 11.751331 11.524279 12.691021 2.490370 5.017556 7.855855 0.000000 7.375260 8.079719 4.894020 9.321892 8.617696 8.752593 7.232779 8.564761 6.033147 9.841021 7.469144 4.680149 10.870456 10.196016 3.448453 12.095237 11.493149 12.382055 3.924884 2.173501 3.443892 1.095252 2.181101 7.317200 8.681763 6.269918 6.186003 10.819453 9.593019 12.920129 11.906168 13.395116 5.019699 2.526380 7.757905 4.348809 0.000000 8.111394 9.242123 6.155312 8.955308 8.681658 8.710682 7.808520 8.835368 6.343787 10.282761 8.362378 5.429346 11.244024 10.831208 3.932408 12.585126 12.216500 13.032870 3.439755 3.438449 2.179464 2.182051 1.095698 8.052047 8.779793 6.340126 6.204673 11.038542 10.289378 13.361300 12.741800 14.104567 4.335622 4.356933 8.674115 2.509594 2.512635 0.000000 C17H15NO5 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 0 298.1855999999998 AuxInfo=1/0/N:23,18,21,22,16,17,19,20,13,14,9,15,10,7,12,8,11,6,3,1,2,4,5/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.3,19.1,21.1,22.1,23.1/rA:38OO1O1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s2s7;s3s9;s10;s10;s12;s13;s14;s16s17;s15;s15;s19;s20;s21s22;s7;s8;s9;s9;s13;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5863851 0.1276912 0.1152819 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= 14196 NPrTT= 73681 LenC2= 11928 LenP2D= 37747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.73D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.70032875716 -1084.86191036959 0.838418387565 -1083.56853199857 1.293378371025 -1085.97186717336 -2.403335174794 -1085.95667615792 0.015191015445 -1086.08570660187 -0.129030443952 -1086.23279900722 -0.147092405348 -1086.24573966576 -0.012940658543 -1086.24906494743 -0.003325281667 -1086.24951001225 -0.000445064823 -1086.24952482703 -0.000014814782 -1086.24953351609 -0.000008689055 -1086.24949890265 0.000034613433 -1086.24949848226 0.000000420389 -1086.24948276728 0.000015714979 -1086.24950330447 -0.000020537184 -1086.24950426411 -0.000000959643 -1086.24950427577 -0.000000011662 -1086.24950427658 -0.000000000810 -1086.24950427674 -0.000000000152 -1086.24950427671 0.000000000023 -1086.24950428 21 1.081147512897e+03 -6.201131379138e+03 2.201599318905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.08D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.55D+02 4.65D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.94D-01 1.71D-01. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.72D-04 2.10D-03. 97 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.28D-07 2.48D-05. 16 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.39D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.14D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 572 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.219 -29.710 172.359 0.057 23.180 156.371 457.296 -76.891 359.205 -2.532 103.589 381.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5101.800S 2017-11-30T12:01:27.000+01:00 -18.81588 -18.81560 -18.81531 -18.76976 -18.76923 -14.21531 -10.04508 -10.00457 -9.98591 -9.95072 -9.93659 -9.93504 -9.93201 -9.93084 -9.93027 -9.92782 -9.92604 -9.92474 -9.92258 -9.91959 -9.91912 -9.91882 -9.91752 -1.12239 -1.02028 -0.96983 -0.96509 -0.94171 -0.81023 -0.79832 -0.77731 -0.72906 -0.70758 -0.69592 -0.68866 -0.67617 -0.65062 -0.58758 -0.57810 -0.56987 -0.56383 -0.55469 -0.53175 -0.51333 -0.49634 -0.48750 -0.47168 -0.46651 -0.45812 -0.44125 -0.43760 -0.43027 -0.42212 -0.42100 -0.41623 -0.40774 -0.39925 -0.39487 -0.39333 -0.39117 -0.38417 -0.36752 -0.35715 -0.35401 -0.34244 -0.33769 -0.33658 -0.33060 -0.32345 -0.31807 -0.31679 -0.31276 -0.28359 -0.28030 -0.26771 -0.25250 -0.24937 -0.24608 -0.24108 -0.23840 -0.23112 -0.22000 -0.13723 -0.10887 -0.06270 -0.05754 -0.05156 -0.04981 -0.01967 0.03053 0.04106 0.07147 0.08181 0.08407 0.08713 0.08941 0.09857 0.10499 0.11384 0.11515 0.11936 0.12411 0.12685 0.13211 0.13687 0.14357 0.14722 0.15508 0.16111 0.16650 0.17477 0.18760 0.19096 0.20109 0.20572 0.20854 0.21434 0.21884 0.22840 0.23904 0.25029 0.25946 0.26223 0.26453 0.26713 0.27357 0.28108 0.28497 0.29209 0.29862 0.30541 0.31292 0.31613 0.32454 0.33129 0.33422 0.34026 0.34831 0.35143 0.35541 0.35763 0.36004 0.36642 0.37047 0.37230 0.38058 0.38672 0.39400 0.39672 0.40095 0.40530 0.41007 0.41645 0.42903 0.43673 0.44066 0.44684 0.45647 0.46009 0.46894 0.47624 0.48754 0.49182 0.50291 0.51185 0.51431 0.51847 0.53388 0.54614 0.56094 0.57258 0.58250 0.59547 0.59772 0.59918 0.60584 0.61034 0.61663 0.62639 0.63792 0.64597 0.65830 0.67765 0.68064 0.70197 0.70757 0.72335 0.72885 0.74489 0.76393 0.77967 0.78925 0.80053 0.80321 0.82188 0.84628 0.85295 0.87681 0.88441 0.89292 0.90771 0.91345 0.92418 0.92635 0.93774 0.94420 0.96397 0.97987 0.98493 1.01592 1.03050 1.03408 1.04089 1.06033 1.07997 1.10898 1.11197 1.12989 1.14688 1.17581 1.18089 1.19061 1.22495 1.26413 1.28024 1.30548 1.31662 1.33900 1.38928 1.46265 1.49382 1.50898 1.62571 1.64416 1.69216 1.71310 1.76229 22.27352 22.35770 22.43174 22.48672 22.53179 22.53462 22.54460 22.58015 22.59398 22.62235 22.65180 22.66361 22.67675 22.67876 22.68900 22.75935 22.76680 31.25998 41.44849 41.46567 41.52678 41.53686 41.55557 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.437921 -0.198545 -0.208615 -0.188744 -0.204683 0.122020 -0.218891 -0.321184 -0.564120 0.502106 0.187671 0.156978 -0.418136 -0.335051 0.272843 -0.223669 -0.232603 -0.231984 -0.332658 -0.345294 -0.248447 -0.229841 -0.220870 0.313930 0.280021 0.265861 0.260083 0.234771 0.249410 0.230829 0.231404 0.233470 0.248525 0.279149 0.384491 0.234691 0.236530 0.236476 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 O O O N C C C C C C C C C C C C C C C C C -0.053430 -0.198545 -0.208615 -0.188744 -0.204683 0.122020 0.095038 -0.041163 -0.038177 0.502106 0.187671 0.156978 -0.183365 -0.085641 0.272843 0.007160 -0.001199 0.001486 -0.084133 -0.066145 -0.013756 0.006689 0.015606 0.00000 -7.06818590e-01 -6.33865638e-02 1.11216215e+00 2.84218586e+02 -2.97097009e+01 1.72359336e+02 5.66698286e-02 2.31797035e+01 1.56370834e+02 -5.4674 -2.7747 -0.0007 -0.0006 0.0006 3.4780 17.7335 25.9061 31.8278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6996 25.8995 31.8269 37.8683 40.5998 49.3749 74.1235 79.8424 88.7924 126.9462 139.9187 149.0843 191.8297 195.6041 219.3725 263.2909 269.6331 317.1934 342.0911 398.9577 401.8064 412.1971 417.9791 460.4727 491.1029 524.5906 536.4864 566.0289 587.3954 606.9872 613.5015 615.2895 641.8777 664.8554 689.1374 695.9912 699.2153 711.9215 763.7924 766.5693 786.2133 803.9048 836.7524 849.6202 857.0421 858.9146 924.3362 931.5899 953.7843 978.3241 987.9769 990.7789 991.2084 992.8620 1000.3939 1012.3023 1025.4071 1027.6595 1053.5315 1064.7934 1087.5106 1092.5577 1105.4150 1174.7089 1175.9158 1182.5980 1190.0569 1194.1649 1201.3819 1207.6939 1214.0890 1236.5757 1267.3306 1290.3154 1303.3651 1316.5637 1326.3554 1348.1395 1351.3874 1388.3732 1388.9669 1416.9461 1435.5642 1437.8271 1446.2593 1480.8959 1483.8101 1568.8174 1595.4540 1598.2059 1611.7226 1612.6361 1678.8022 2989.3049 3047.2586 3066.5877 3080.9035 3125.2168 3131.4186 3134.4263 3140.8068 3146.0797 3151.2721 3157.1821 3160.5705 3170.5000 3171.2080 3528.4876 6.3240 4.1654 5.4142 6.0845 10.2455 6.1166 6.3022 7.8130 6.3806 9.5996 6.4802 5.3891 4.2826 5.9667 5.4021 5.1498 4.2616 7.9805 7.5860 2.8002 2.7834 3.2179 5.6052 6.2190 3.9339 2.9572 4.6582 2.4454 2.9059 2.7145 5.9431 5.2507 4.0153 6.2894 5.0570 1.8400 2.0111 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