Gaussian 09 GINC-KIMIK2067 CBGUSER 000294891 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17216.inp" -scrdir="/scratch/" chk=000294891.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 000294891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 14 36 14 17 10 11 28 8 17 29 7 8 24 25 9 11 14 26 10 12 13 27 15 30 16 31 16 32 33 18 19 20 21 34 22 35 23 37 23 38 39 1.371 0.9959 1.2062 1.2202 1.4034 1.4089 1.0008 1.4733 1.4012 1.0189 1.4851 1.5422 1.1154 1.1128 1.446 1.3876 1.5329 1.1335 1.4366 1.4076 1.4104 1.0833 1.3841 1.0872 1.3829 1.0844 1.4204 1.088 1.0894 1.496 1.4011 1.4008 1.3975 1.0907 1.3979 1.0912 1.3994 1.0893 1.3988 1.0894 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 10 10 11 8 8 17 7 7 7 8 8 24 6 6 9 5 5 5 6 6 14 7 7 10 4 4 9 4 4 7 9 9 15 10 10 16 1 1 2 12 12 16 13 13 15 3 3 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 11 28 28 17 29 29 8 24 25 24 25 25 9 11 11 6 14 26 14 26 26 10 12 12 9 13 13 7 27 27 15 30 30 16 31 31 2 8 8 16 32 32 15 33 33 5 18 18 19 20 20 21 34 34 22 35 35 23 37 37 23 38 38 22 39 39 113.1012 108.5085 126.1326 125.3578 120.8026 116.7617 121.8849 113.3531 108.7809 109.6136 109.0014 110.1434 105.6485 124.2344 128.256 107.495 112.7898 107.0998 109.2543 108.3461 110.0145 109.2422 106.9499 134.0769 118.9732 107.6032 130.3805 122.0163 109.4434 121.2537 129.291 118.8316 119.943 121.2253 117.1672 120.9521 121.8807 120.7343 109.2345 130.0251 121.42 120.1028 118.4771 121.5917 119.9055 118.5028 120.8405 124.8392 114.3058 120.4379 118.9257 120.6115 119.5157 120.3473 120.1331 119.5271 120.0312 120.4404 120.085 119.881 120.034 120.0704 119.8563 120.0728 120.1867 119.8969 119.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 36 36 11 11 28 28 10 10 28 28 17 17 17 29 29 29 8 8 29 29 8 8 24 24 25 25 7 7 7 24 24 24 25 25 25 6 6 11 11 6 6 9 9 5 5 6 6 26 26 7 7 12 12 7 7 10 10 4 4 9 9 9 9 30 30 10 10 31 31 12 12 32 32 3 3 5 5 17 17 20 20 17 17 19 19 18 18 34 34 18 18 35 35 19 19 37 37 20 20 38 38 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 8 9 13 9 13 7 27 7 27 6 14 26 6 14 26 3 18 3 18 9 11 9 11 9 11 5 14 26 5 14 26 5 14 26 10 12 10 12 4 27 4 27 1 2 1 2 1 2 4 13 4 13 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 13 33 13 33 19 20 19 20 21 34 21 34 22 35 22 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 -0.7592 -179.9495 0.0551 -179.9745 -179.5853 0.385 -0.1007 -178.9542 179.5432 0.6897 -111.1432 129.749 11.5399 60.5024 -58.6053 -176.8144 -4.9121 176.4081 -176.1237 5.1965 -158.382 23.1861 80.1909 -98.241 -34.8733 146.6949 64.9677 -176.6507 -57.2892 -173.729 -55.3474 64.0141 -58.2501 60.1315 179.4929 -178.7776 1.1488 -0.0687 179.8577 178.7449 -2.5215 0.1042 178.8378 -138.048 42.8609 100.0153 -79.0759 -19.831 161.0779 0.008 -179.9654 -179.9316 0.0951 179.9604 -0.1469 -0.12 179.7726 -179.9924 0.1013 -0.0258 -179.9321 0.0814 179.981 -179.8098 0.0898 -0.0164 -179.9583 179.889 -0.0529 -0.0117 179.931 -179.9128 0.0298 119.1174 -59.0791 -62.2637 119.5398 -178.6313 0.6561 -0.4654 178.822 178.8975 -0.6903 0.7042 -178.8836 -0.0582 179.85 -179.3472 0.5611 -0.4197 179.815 179.1664 -0.5989 0.339 -179.8426 -179.5691 0.2493 -0.098 -179.9164 179.6668 -0.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12480 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00243 0.00486 0.00676 0.00842 0.01296 0.01534 0.01610 0.01693 0.01713 0.01762 0.01789 0.01901 0.01975 0.02028 0.02059 0.02076 0.02091 0.02095 0.02102 0.02104 0.02107 0.02112 0.02122 0.02136 0.02150 0.02156 0.02197 0.02432 0.03672 0.03845 0.04183 0.04721 0.05017 0.05232 0.05803 0.06778 0.09680 0.12802 0.14769 0.15519 0.15829 0.15961 0.15993 0.15995 0.15999 0.16000 0.16000 0.16001 0.16005 0.16028 0.16186 0.17605 0.18366 0.21977 0.21992 0.22004 0.22160 0.22519 0.22925 0.23024 0.23373 0.24198 0.24481 0.24799 0.24962 0.25115 0.25420 0.27447 0.27822 0.29217 0.30550 0.32029 0.32343 0.32936 0.33744 0.34652 0.34759 0.34836 0.34880 0.34888 0.34892 0.34931 0.35059 0.35153 0.35353 0.35458 0.35627 0.36837 0.41224 0.41411 0.41665 0.41713 0.42388 0.43192 0.43674 0.44375 0.44650 0.45233 0.45729 0.46050 0.46362 0.46723 0.46762 0.47239 0.47664 0.48304 0.48801 0.50770 0.84034 0.99908 RFO step: Lambda=-5.90989732D-08. 1 2 3 0.00191944 0.00000162 0.00000000 0.00000055 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.63433 1.88173 2.36417 2.41150 2.64335 2.65158 1.92229 2.76738 2.62096 1.93264 2.85219 2.95410 2.09465 2.09681 2.74777 2.63775 2.89007 2.08904 2.72330 2.68479 2.66854 2.05984 2.66213 2.07185 2.66480 2.07094 2.69613 2.07082 2.07072 2.84313 2.68280 2.68045 2.66842 2.07203 2.66431 2.06891 2.67244 2.06998 2.67468 2.07005 2.07051 1.91592 1.91163 2.19331 2.17776 2.13029 2.03558 2.08869 2.00301 1.92183 1.91431 1.86916 1.89238 1.85709 2.17500 2.24406 1.86325 1.98909 1.89127 1.86986 1.89887 1.90843 1.90488 1.87508 2.33353 2.07457 1.86583 2.28104 2.13631 1.90897 2.11349 2.26010 2.07706 2.10773 2.09840 2.05015 2.12367 2.10936 2.14332 1.94382 2.19544 2.11379 2.09031 2.07909 2.11449 2.08516 2.08353 2.12527 2.12590 2.03201 2.14938 2.05042 2.08313 2.09805 2.10702 2.07724 2.10075 2.06278 2.11964 2.09690 2.09090 2.09533 2.09598 2.09257 2.09464 2.09134 2.09487 2.09694 0.00023 -3.10602 -0.00184 3.13895 -3.11080 0.02999 -0.00046 -3.10761 3.10886 0.00171 -2.00866 2.15794 0.10478 1.38881 -0.72777 -2.78093 0.04312 -3.09558 2.92128 -0.21742 -2.88666 0.30607 1.28626 -1.80419 -0.75174 2.44100 1.13604 -3.03479 -0.95580 -3.00821 -0.89585 1.18314 -1.01070 1.10165 -3.10255 -3.10347 0.03875 -0.00362 3.13860 3.10018 -0.07963 0.00254 3.10590 -2.86269 0.31553 1.24916 -1.85580 -0.83205 2.34617 0.00335 -3.13752 -3.13876 0.00355 3.13676 -0.00719 -0.00415 3.13509 -3.14140 0.00071 -0.00072 3.14139 0.00211 -3.14065 -3.13714 0.00328 -0.00145 -3.14150 3.13963 -0.00042 0.00077 3.14082 -3.13966 0.00039 2.75206 -0.36503 -0.39243 2.77367 -3.13317 -0.03673 -0.01652 3.07992 3.13976 0.00305 0.02171 -3.11500 -0.00012 3.13082 -3.09733 0.03361 -0.01022 3.13315 3.12632 -0.01348 0.01176 -3.13969 -3.11915 0.01259 -0.00660 -3.13833 3.13320 0.00147 -0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00006 0.00005 0.00001 -0.00009 -0.00012 -0.00015 -0.00001 0.00008 0.00006 0.00002 0.00002 0.00001 0.00006 0.00010 0.00002 0.00004 0.00007 0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00009 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00013 -0.00003 -0.00008 -0.00002 0.00003 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00026 0.00016 -0.00005 -0.00013 0.00011 0.00019 -0.00012 0.00001 0.00007 -0.00010 0.00004 -0.00021 0.00007 0.00017 -0.00023 0.00000 0.00022 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00006 0.00012 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00007 0.00010 -0.00017 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00020 0.00009 0.00011 0.00000 0.00003 -0.00002 0.00002 -0.00011 0.00008 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00011 0.00034 -0.00026 -0.00018 -0.00038 -0.00030 0.00047 -0.00017 0.00059 -0.00005 -0.00060 -0.00022 -0.00060 -0.00013 0.00025 -0.00014 0.00047 0.00025 -0.00007 -0.00029 -0.00163 -0.00195 -0.00174 -0.00206 -0.00174 -0.00206 0.00164 0.00142 0.00156 0.00158 0.00136 0.00150 0.00163 0.00141 0.00155 0.00006 -0.00003 0.00032 0.00023 -0.00020 0.00051 -0.00048 0.00023 0.00084 0.00108 0.00120 0.00144 0.00120 0.00144 -0.00004 -0.00011 0.00004 -0.00004 0.00013 0.00012 0.00004 0.00002 -0.00008 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00078 0.00068 0.00100 0.00090 -0.00007 -0.00019 0.00003 -0.00009 0.00002 -0.00001 -0.00007 -0.00011 0.00002 0.00002 0.00014 0.00014 0.00006 0.00014 0.00010 0.00017 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00009 -0.00013 2.63418 1.88172 2.36425 2.41156 2.64337 2.65160 1.92230 2.76744 2.62106 1.93266 2.85223 2.95417 2.09468 2.09682 2.74774 2.63774 2.89001 2.08895 2.72332 2.68479 2.66852 2.05986 2.66215 2.07186 2.66484 2.07095 2.69612 2.07082 2.07073 2.84304 2.68293 2.68043 2.66834 2.07202 2.66434 2.06892 2.67248 2.06999 2.67465 2.07005 2.07052 1.91601 1.91163 2.19330 2.17776 2.13027 2.03532 2.08886 2.00296 1.92170 1.91442 1.86935 1.89225 1.85711 2.17507 2.24395 1.86330 1.98889 1.89134 1.87004 1.89864 1.90843 1.90510 1.87507 2.33353 2.07458 1.86582 2.28108 2.13629 1.90894 2.11343 2.26021 2.07707 2.10772 2.09840 2.05017 2.12368 2.10933 2.14339 1.94392 2.19527 2.11376 2.09028 2.07914 2.11450 2.08512 2.08357 2.12507 2.12600 2.03212 2.14937 2.05045 2.08311 2.09807 2.10692 2.07732 2.10075 2.06278 2.11965 2.09688 2.09095 2.09530 2.09599 2.09258 2.09462 2.09136 2.09486 2.09692 0.00033 -3.10568 -0.00210 3.13877 -3.11118 0.02969 0.00001 -3.10778 3.10945 0.00166 -2.00926 2.15773 0.10418 1.38868 -0.72752 -2.78107 0.04360 -3.09532 2.92122 -0.21771 -2.88829 0.30412 1.28452 -1.80625 -0.75348 2.43893 1.13768 -3.03337 -0.95424 -3.00663 -0.89449 1.18463 -1.00907 1.10306 -3.10100 -3.10341 0.03872 -0.00331 3.13883 3.09998 -0.07913 0.00206 3.10613 -2.86185 0.31661 1.25036 -1.85437 -0.83085 2.34761 0.00331 -3.13763 -3.13873 0.00352 3.13689 -0.00707 -0.00411 3.13511 -3.14148 0.00068 -0.00071 3.14145 0.00209 -3.14068 -3.13714 0.00327 -0.00144 -3.14148 3.13959 -0.00045 0.00076 3.14080 -3.13965 0.00039 2.75283 -0.36435 -0.39143 2.77457 -3.13324 -0.03692 -0.01649 3.07983 3.13978 0.00304 0.02164 -3.11511 -0.00011 3.13084 -3.09719 0.03375 -0.01016 3.13329 3.12643 -0.01331 0.01173 -3.13967 -3.11918 0.01260 -0.00662 -3.13838 3.13312 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.007335 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 14 36 14 17 10 11 28 8 17 29 7 8 24 25 9 11 14 26 10 12 13 27 15 30 16 31 16 32 33 18 19 20 21 34 22 35 23 37 23 38 39 1.394 0.9958 1.2511 1.2761 1.3988 1.4032 1.0172 1.4644 1.387 1.0227 1.5093 1.5632 1.1084 1.1096 1.4541 1.3958 1.5294 1.1055 1.4411 1.4207 1.4121 1.09 1.4087 1.0964 1.4102 1.0959 1.4267 1.0958 1.0958 1.5045 1.4197 1.4184 1.4121 1.0965 1.4099 1.0948 1.4142 1.0954 1.4154 1.0954 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 10 10 11 8 8 17 7 7 7 8 8 24 6 6 9 5 5 5 6 6 14 7 7 10 4 4 9 4 4 7 9 9 15 10 10 16 1 1 2 12 12 16 13 13 15 3 3 5 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 11 28 28 17 29 29 8 24 25 24 25 25 9 11 11 6 14 26 14 26 26 10 12 12 9 13 13 7 27 27 15 30 30 16 31 31 2 8 8 16 32 32 15 33 33 5 18 18 19 20 20 21 34 34 22 35 35 23 37 37 23 38 38 22 39 39 109.7743 109.5281 125.6672 124.7762 122.0565 116.63 119.6732 114.7642 110.1127 109.682 107.0948 108.4252 106.4035 124.6181 128.575 106.7565 113.9666 108.362 107.1353 108.7973 109.3451 109.1414 107.4344 133.7016 118.864 106.9044 130.6942 122.4014 109.3761 121.0943 129.494 119.0065 120.7638 120.2296 117.4652 121.6775 120.8574 122.8033 111.3726 125.7896 121.1111 119.766 119.1229 121.1514 119.4711 119.3774 121.7689 121.8053 116.4256 123.1502 117.4806 119.3545 120.2096 120.7236 119.0171 120.3643 118.1885 121.4465 120.1437 119.7997 120.0538 120.0909 119.8952 120.0138 119.8248 120.0272 120.1457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 36 36 11 11 28 28 10 10 28 28 17 17 17 29 29 29 8 8 29 29 8 8 24 24 25 25 7 7 7 24 24 24 25 25 25 6 6 11 11 6 6 9 9 5 5 6 6 26 26 7 7 12 12 7 7 10 10 4 4 9 9 9 9 30 30 10 10 31 31 12 12 32 32 3 3 5 5 17 17 20 20 17 17 19 19 18 18 34 34 18 18 35 35 19 19 37 37 20 20 38 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 8 9 13 9 13 7 27 7 27 6 14 26 6 14 26 3 18 3 18 9 11 9 11 9 11 5 14 26 5 14 26 5 14 26 10 12 10 12 4 27 4 27 1 2 1 2 1 2 4 13 4 13 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 13 33 13 33 19 20 19 20 21 34 21 34 22 35 22 35 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 0.013 -177.9619 -0.1053 179.8485 -178.2357 1.7182 -0.0263 -178.0527 178.1245 0.0981 -115.0879 123.641 6.0035 79.5731 -41.698 -159.3355 2.4709 -177.3634 167.3771 -12.4571 -165.3936 17.5365 73.6974 -103.3726 -43.0713 139.8587 65.0903 -173.8807 -54.7634 -172.3575 -51.3285 67.7889 -57.9091 63.1199 -177.7628 -177.8157 2.2204 -0.2076 179.8285 177.6274 -4.5627 0.1454 177.9552 -164.0201 18.0785 71.5717 -106.3297 -47.6729 134.4256 0.1919 -179.7666 -179.8379 0.2035 179.723 -0.412 -0.2377 179.6274 -179.989 0.0406 -0.0413 179.9883 0.1208 -179.9462 -179.745 0.188 -0.083 -179.9947 179.8877 -0.024 0.0441 179.9559 -179.8893 0.0225 157.6812 -20.9146 -22.4846 158.9196 -179.5174 -2.1044 -0.9467 176.4663 179.8951 0.1748 1.2439 -178.4763 -0.0071 179.3826 -177.464 1.9256 -0.5858 179.5164 179.1252 -0.7726 0.6737 -179.8908 -178.7143 0.7212 -0.3783 -179.8132 179.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241627 0.000000 4.428059 4.797477 0.000000 6.378681 6.716539 4.142513 0.000000 3.495032 2.906337 2.281489 4.551655 0.000000 3.252431 3.207837 3.830331 3.732283 2.511836 0.000000 4.507589 4.607711 3.732838 2.282998 3.071697 1.485094 0.000000 2.369390 2.486533 2.791430 4.379865 1.473284 1.542242 2.529784 0.000000 5.787557 5.666520 4.991710 2.291873 4.263878 2.590861 1.445983 3.879261 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3.986796 6.191662 6.141649 5.017861 7.321754 7.361370 5.406964 8.537327 8.568027 5.853387 9.584865 9.598427 2.655732 2.162803 3.431410 1.094819 3.920079 2.190205 3.449544 7.019266 6.657632 4.727895 4.535548 6.252041 4.442582 8.794247 8.835944 10.540510 10.560180 4.342124 0.000000 0.995770 2.411406 5.587689 7.310363 4.378710 3.876334 5.277505 3.287840 6.390874 7.542162 5.999230 6.780844 8.818125 1.968281 8.157266 9.069983 5.385161 6.576414 7.063148 7.534528 8.347487 8.745931 9.109606 3.417669 4.138820 3.534777 5.880852 8.108009 4.527154 6.198849 9.708447 8.658746 10.122988 6.662170 7.468843 0.000000 8.409524 6.593735 5.827590 7.668226 5.005341 6.997054 7.077484 6.432649 7.686291 8.027427 7.084387 8.282130 8.886108 7.027716 9.101864 9.379149 4.743338 3.445867 2.175129 3.920907 1.095387 3.441788 2.179776 8.063389 6.644953 7.014751 6.941023 7.984601 4.464922 8.320990 9.345684 9.723156 10.172609 2.488527 5.015243 8.892349 0.000000 8.972216 7.762114 4.926003 8.108370 5.840804 8.210449 8.125093 7.125885 9.127298 9.098463 7.462356 10.230694 10.143534 7.855882 11.159799 11.120306 4.672865 3.445061 3.922695 2.174230 3.441435 1.095423 2.180445 9.152759 8.446263 7.056950 6.741574 8.027849 5.947148 10.489847 10.329287 12.057101 11.991171 5.018202 2.527118 9.544676 4.347815 0.000000 9.623412 7.972522 6.169597 8.693863 6.216639 8.523318 8.494243 7.669159 9.272855 9.374424 8.133024 10.121026 10.278242 8.317962 10.951916 11.023922 5.435382 3.932232 3.441659 3.440891 2.179721 2.182062 1.095666 9.568615 8.435721 7.948830 7.697363 8.763557 5.950191 10.289694 10.551126 11.704133 11.820218 4.336941 4.358952 10.130582 2.511089 2.513565 0.000000 0.3248404 0.1527870 0.1209100 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= 250 251 251 251 252 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12320 LenP2D= 38765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.97095281032 -1028.92483315061 0.046119659706 -1029.26191904872 -0.337085898102 -1029.19734898158 0.064570067138 -1029.36887967704 -0.171530695464 -1029.39302994745 -0.024150270411 -1029.39415988798 -0.001129940527 -1029.39441618236 -0.000256294379 -1029.39445469343 -0.000038511071 -1029.39454997133 -0.000095277896 -1029.39455616255 -0.000006191223 -1029.39455263995 0.000003522603 -1029.39455760807 -0.000004968123 -1029.39455779397 -0.000000185900 -1029.39455779859 -0.000000004626 -1029.39455779877 -0.000000000177 -1029.39455779884 -0.000000000068 -1029.39455779883 0.000000000008 -1029.39455780 18 1.025336771592e+03 -5.993765692448e+03 2.142729969763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. 2.80454111e-01 -3.26516149e-01 -5.10272681e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014604938 0.019127326 0.019675002 0.032972882 -0.006349343 -0.061999621 -0.018455261 0.016631716 0.066613734 -0.002560923 0.010019885 -0.020758365 -0.007522445 -0.004755513 0.007921543 -0.008031246 0.006072563 -0.007795604 -0.000965970 -0.007345039 -0.000058471 0.005137370 0.007253946 0.003155215 0.003489218 -0.000370270 0.013318214 0.001402862 -0.000777251 0.005681378 -0.003328670 -0.006504561 0.005711565 0.005518392 0.012546465 -0.002372432 0.008588681 0.008396930 0.014894976 -0.023864624 -0.002413661 0.051675420 -0.007627564 -0.012682046 -0.005078633 -0.008284839 -0.007960007 -0.014801197 0.012955816 -0.007281415 -0.064714359 -0.008246033 0.006322609 0.001586302 -0.006624392 -0.002670076 -0.005507054 0.002525747 0.006049980 0.006206990 0.000531970 -0.009515257 -0.004885704 0.008220560 0.004916448 0.004286827 0.009236184 -0.006858764 -0.002095489 0.004111616 0.001409202 -0.000897330 0.001489786 0.002142892 0.002084036 0.007324095 -0.005405547 -0.018186360 0.002120223 0.000965810 0.002945463 0.001628910 -0.006192218 0.013492134 0.004841594 -0.000226550 -0.001618184 -0.000493294 0.003008680 -0.005734159 -0.001082326 -0.005735180 0.005348735 -0.002026477 -0.001134062 -0.004837638 -0.001998114 -0.004065271 -0.000079524 -0.003561479 -0.000947436 -0.000902171 -0.000782394 0.002223664 0.001274648 0.000962969 -0.003299156 -0.002478874 -0.000071801 -0.003847410 -0.001807642 0.003721767 0.001441999 0.001249088 0.003352147 -0.002194085 -0.000512457 0.066613734 0.013924990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.41381673206 -1029.41383319975 -0.000016467686 -1029.41383318938 0.000000010366 -1029.41383324755 -0.000000058170 -1029.41383326150 -0.000000013945 -1029.41383326525 -0.000000003759 -1029.41383326539 -0.000000000134 -1029.41383326540 -0.000000000015 -1029.41383327 8 1.024396457300e+03 -5.934971325123e+03 2.113914130273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828257 -18.785437 -18.738906 -14.036734 -14.035329 -10.053878 -10.009431 -9.968619 -9.932295 -9.928530 -9.923000 -9.921640 -9.919838 -9.919103 -9.918036 -9.916828 -9.914809 -9.901404 -9.898320 -9.898013 -9.896926 -9.896182 -9.892610 -1.035535 -0.956816 -0.950881 -0.890652 -0.857472 -0.788859 -0.757337 -0.740388 -0.708514 -0.689899 -0.685978 -0.662273 -0.649389 -0.621205 -0.597503 -0.562692 -0.558573 -0.551289 -0.542497 -0.528404 -0.508598 -0.493882 -0.481811 -0.463377 -0.447594 -0.436981 -0.430374 -0.424757 -0.416286 -0.414078 -0.409815 -0.399231 -0.384926 -0.383100 -0.380137 -0.376979 -0.369141 -0.365006 -0.359502 -0.356801 -0.349078 -0.338273 -0.330740 -0.321154 -0.319719 -0.310288 -0.306080 -0.293358 -0.291605 -0.288990 -0.252678 -0.239386 -0.237997 -0.236589 -0.227520 -0.212046 -0.195217 -0.174343 -0.077710 -0.068333 -0.048991 -0.039199 -0.006244 0.002351 0.021634 0.031859 0.056923 0.060172 0.091642 0.095057 0.097581 0.106782 0.114726 0.118441 0.120745 0.123825 0.129684 0.133470 0.135735 0.137481 0.153176 0.159396 0.162191 0.162547 0.169153 0.172848 0.183922 0.193517 0.197201 0.202605 0.206255 0.210013 0.217281 0.227497 0.238060 0.245778 0.252630 0.255918 0.263526 0.268236 0.276198 0.277507 0.282327 0.284295 0.291206 0.298523 0.306443 0.312504 0.327684 0.332571 0.335120 0.339900 0.344144 0.349078 0.357206 0.360906 0.363657 0.365642 0.371187 0.373154 0.377601 0.378011 0.380877 0.386230 0.396719 0.400270 0.402759 0.406287 0.407724 0.411077 0.417803 0.424265 0.427758 0.432769 0.436353 0.451213 0.457809 0.461755 0.469439 0.477247 0.483456 0.488525 0.512125 0.516879 0.524334 0.525439 0.544273 0.549179 0.569034 0.579061 0.590779 0.596502 0.603563 0.605318 0.609922 0.618739 0.626156 0.635410 0.636855 0.653835 0.664740 0.668646 0.693044 0.708368 0.717438 0.724789 0.740994 0.758443 0.781602 0.788030 0.807472 0.815579 0.826824 0.838729 0.850396 0.859685 0.877022 0.881529 0.902630 0.907006 0.913820 0.924307 0.927414 0.942043 0.951467 0.976370 0.981716 0.986643 1.004868 1.018519 1.034986 1.044681 1.082388 1.097199 1.108895 1.125219 1.133489 1.151576 1.174329 1.174824 1.187349 1.218963 1.228076 1.259002 1.281538 1.295234 1.304599 1.377814 1.450365 1.460103 1.477472 1.489374 1.518492 1.601386 1.682992 1.745197 22.275766 22.314069 22.431941 22.490588 22.523021 22.544184 22.577590 22.582597 22.595362 22.601993 22.648615 22.658033 22.670212 22.676056 22.690936 22.758337 22.765137 22.808937 31.509928 31.516127 41.445943 41.512464 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85936 0.95520 0.88732 1.18044 1.05000 1.21566 0.41469 0.26563 0.44269 1.13255 0.85915 0.97763 0.85311 1.08311 1.24261 1.04800 0.31159 0.43373 0.29041 1.13250 0.85921 0.96721 0.87542 1.21802 1.08981 1.07363 0.41904 0.40156 0.27443 1.15912 0.83115 0.82440 0.73297 1.08646 1.02368 1.01198 0.33740 0.22512 0.19646 1.15914 0.83111 0.82074 0.73271 0.99396 1.13344 0.98821 0.19602 0.41963 0.12975 1.17426 0.81411 0.72149 0.68192 0.87578 0.89097 0.91019 0.12846 0.12679 0.18207 1.17426 0.81399 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0.89223 0.14079 0.16610 0.14228 1.17440 0.81401 0.75558 0.56156 0.89209 0.80184 0.91070 0.05244 0.20952 0.17730 1.17441 0.81414 0.75575 0.52206 0.88759 0.81257 0.90432 0.01880 0.20724 0.13712 1.17442 0.81415 0.75592 0.52656 0.90442 0.79942 0.90142 0.09044 0.15303 0.10415 1.17444 0.81416 0.75881 0.52512 0.91075 0.80095 0.88384 0.15171 0.19051 0.01589 0.50842 0.24109 0.51113 0.28115 0.50141 0.21204 0.50613 0.17142 0.49364 0.20007 0.48959 0.18746 0.51679 0.25652 0.51509 0.25753 0.51645 0.26521 0.51624 0.26357 0.51630 0.25634 0.51024 0.21691 0.47114 0.14150 0.51546 0.25334 0.51540 0.25209 0.51535 0.25159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.403354 -0.231884 -0.310810 -0.428735 -0.404711 -0.506029 0.356354 -0.138997 0.107238 0.235413 -0.418537 -0.406952 -0.357785 0.133072 -0.255104 -0.219560 0.200221 0.270175 -0.359855 -0.349447 -0.233998 -0.223920 -0.226174 0.250488 0.207714 0.286550 0.322450 0.306284 0.322956 0.226696 0.227373 0.218334 0.220190 0.227363 0.272850 0.387362 0.231198 0.232517 0.233056 0.00000 3.61315016e-01 -2.54832819e-01 -2.63914836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9184 -0.6477 -0.6708 1.3088 -125.0742 -123.7734 -126.1241 -7.7393 2.0256 -7.9049 -0.0837 1.2172 -1.1335 -7.7393 2.0256 -7.9049 124.6118 61.2720 27.7151 -52.8017 -46.8413 13.2297 -20.9229 -26.5120 -0.8176 35.4218 -7172.6245 -2846.8735 -1236.0974 -867.9486 -225.9117 -755.4217 -3.1743 -400.6173 162.4437 -1710.2998 -1322.9235 -737.3329 106.6245 -107.2447 -241.6566 0 -1029.4138333 8.699E-9 2.173E-5 -0.0621953,0.9049548,-0.8427595,-5.7539951,1.5060083,-5.8771022 C01 [X(C18H16N2O3)] 0.361315 -0.2548328 -0.2639148 @ 0.000054745 -0.000035224 -0.000021976 0.000031781 -0.000023161 -0.000035808 -0.000016312 0.000003137 -0.000015673 -0.000021748 0.000011824 0.000009496 0.000016908 -0.000021086 0.000002729 0.000001032 0.000003293 -0.000019388 -0.000049901 -0.000011398 0.000008204 0.000036284 0.000043755 0.000050113 -0.000003200 0.000016984 0.000011568 0.000019947 -0.000011910 0.000002630 0.000061821 -0.000000202 -0.000035250 -0.000005893 -0.000002606 0.000003979 0.000005594 0.000001732 -0.000000400 -0.000103063 0.000059702 0.000029993 -0.000004981 -0.000004985 0.000000851 -0.000000979 0.000000646 0.000003701 0.000046269 -0.000009035 0.000041047 -0.000031942 0.000019083 0.000017069 0.000044171 -0.000020136 -0.000022862 -0.000010704 -0.000005497 -0.000008000 -0.000040208 0.000007112 -0.000017289 0.000012697 -0.000003513 -0.000014285 0.000006828 0.000005587 0.000022669 -0.000009475 -0.000003617 -0.000009847 0.000014418 -0.000002174 -0.000003053 -0.000005044 -0.000021189 -0.000024906 -0.000002433 0.000005385 0.000010663 -0.000009292 0.000006309 0.000013055 -0.000031194 0.000001096 -0.000020965 0.000002935 0.000001329 -0.000001026 -0.000001214 0.000001610 0.000010622 -0.000001434 -0.000001115 0.000004382 -0.000003470 -0.000001758 0.000009234 0.000002581 -0.000005822 -0.000000492 -0.000000007 0.000010678 -0.000000410 -0.000010489 -0.000007372 0.000000377 0.000004274 -0.000003511 0.000000683 -0.000001359 -0.000002260 0.000001272 0.000002058 -0.000001692 -0.000002707 292.20419999999984 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000294891 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18062.inp" -scrdir="/scratch/" chk=000294891-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 000294891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000051 0.091264 0.027730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.627421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.2468940921 262 616 262 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323390 0.000000 4.754913 4.608099 0.000000 6.333711 6.845980 4.300517 0.000000 3.650977 2.773255 2.327185 4.636067 0.000000 3.019573 3.421694 3.909532 3.757586 2.539313 0.000000 4.355279 4.805505 3.861107 2.284030 3.148021 1.509312 0.000000 2.415817 2.478300 2.840814 4.444539 1.464431 1.563244 2.588127 0.000000 5.530184 5.961817 5.177851 2.281610 4.417972 2.624093 1.454060 3.959228 0.000000 6.620554 7.101389 5.374098 1.398800 5.168974 3.791020 2.333827 4.881894 1.441111 0.000000 5.017227 5.517075 3.179117 1.403153 3.375953 2.617955 1.395840 3.075687 2.287569 2.288591 0.000000 6.047346 6.407350 6.434501 3.617911 5.312410 3.300392 2.643357 4.806130 1.420729 2.464141 3.693461 0.000000 7.923494 8.397066 6.714878 2.554724 6.504667 5.075377 3.686338 6.257009 2.500369 1.412130 3.674661 2.884099 0.000000 1.394028 1.251064 3.978992 5.912107 2.427872 2.514634 3.891914 1.529360 5.133970 6.225387 4.556901 5.711121 7.557741 0.000000 7.431047 7.798903 7.574110 4.176040 6.598501 4.690982 3.856895 6.175699 2.438040 2.799674 4.655265 1.408736 2.470956 7.119193 0.000000 8.257681 8.683036 7.693632 3.767270 7.106999 5.418459 4.259225 6.788243 2.834930 2.412358 4.647907 2.469233 1.410152 7.924968 1.426731 0.000000 4.626548 3.908733 1.276112 4.589546 1.386953 3.589790 3.756735 2.494842 5.022612 5.426575 3.443329 6.124101 6.748366 3.545978 7.303395 7.570644 0.000000 5.918208 4.739783 2.432241 5.494728 2.458564 4.824071 4.906556 3.837560 5.987598 6.286484 4.573799 7.009654 7.484788 4.704481 8.085814 8.293727 1.504522 0.000000 6.477954 4.943331 3.700875 5.972126 2.937050 5.123668 5.245942 4.393696 6.109241 6.505279 5.175108 6.916886 7.580646 5.141528 7.919844 8.214707 2.571978 1.419674 0.000000 6.895848 5.828847 2.868464 6.283548 3.708201 6.053996 6.037732 4.962506 7.134875 7.249173 5.460968 8.252375 8.414961 5.783364 9.279941 9.351846 2.499013 1.418435 2.449843 0.000000 7.817255 6.137196 4.867659 7.100926 4.335625 6.515383 6.576390 5.796659 7.334378 7.625414 6.440545 8.090505 8.587674 6.465372 8.988436 9.213577 3.856117 2.454949 1.412067 2.825630 0.000000 8.163427 6.866337 4.268884 7.366677 4.888978 7.268237 7.223673 6.236618 8.208797 8.270743 6.673247 9.258331 9.334504 6.983155 10.207858 10.242028 3.806801 2.453890 2.827274 1.409892 2.448316 0.000000 8.571096 7.000830 5.098640 7.734254 5.143613 7.468764 7.459566 6.589819 8.300847 8.443261 7.101462 9.190905 9.417932 7.278422 10.081039 10.184003 4.339838 2.836566 2.449383 2.447879 1.414193 1.415380 0.000000 2.602610 3.674919 4.633048 4.285351 3.448682 1.108440 2.158063 2.165888 3.032415 4.227787 3.228278 3.500033 5.433993 2.641012 4.860536 5.672108 4.484534 5.806876 6.177143 6.981167 7.575950 8.242855 8.505080 0.000000 3.461856 3.310174 4.606387 4.381777 2.774202 1.109583 2.153434 2.184346 2.834783 4.156219 3.406842 3.106188 5.299125 2.760164 4.490981 5.411657 4.004600 5.002816 4.995863 6.346837 6.324351 7.436071 7.429795 1.776082 0.000000 2.590266 3.238352 2.344088 4.255909 2.078598 2.193332 2.806932 1.105472 4.251426 4.941218 2.859938 5.286664 6.348603 2.160960 6.600947 7.048865 2.531766 4.022676 4.875485 4.911736 6.253658 6.280109 6.854219 2.541886 3.096704 0.000000 4.896894 5.381947 2.263659 2.176413 3.122193 3.050120 2.252077 2.945723 3.358352 3.315371 1.090023 4.746131 4.657352 4.421502 5.743896 5.707903 2.845830 4.048492 4.913686 4.749796 6.163565 6.034523 6.647847 3.653671 3.937002 2.433829 0.000000 7.118173 7.637020 4.538294 1.017234 5.282114 4.690863 3.258287 5.204436 3.267238 2.156556 2.152168 4.549031 2.923025 6.701137 4.937804 4.286178 4.989794 5.778392 6.345157 6.366782 7.369012 7.390336 7.847606 5.215055 5.350922 4.883215 2.548176 0.000000 3.965359 2.483045 3.229238 5.372809 1.022711 2.991008 3.758511 2.129110 4.864341 5.732841 4.196371 5.549927 6.994266 2.596767 6.824229 7.451956 2.091408 2.614347 2.624908 3.951815 3.951901 4.931328 4.933602 3.896374 2.841002 2.969011 4.073288 6.061279 0.000000 5.579149 5.865309 6.677134 4.475670 5.235400 3.115760 2.988140 4.638686 2.194079 3.467810 4.262695 1.096374 3.980375 5.275724 2.177564 3.461564 6.246935 7.149446 6.983111 8.468214 8.179607 9.478430 9.354708 3.183562 2.663510 5.271325 5.230256 5.456201 5.334477 0.000000 8.783993 9.280557 7.136488 2.902494 7.217260 5.983848 4.526604 7.047412 3.498075 2.195549 4.225169 3.979980 1.095894 8.417257 3.466829 2.185125 7.282136 7.942437 8.096858 8.734958 9.019047 9.598816 9.734577 6.362919 6.283092 7.030078 5.078200 2.884921 7.760682 5.076227 0.000000 8.017607 8.338390 8.542875 5.270830 7.391639 5.427653 4.791126 6.946564 3.433829 3.895280 5.697301 2.172140 3.452091 7.742301 1.095832 2.181338 8.196216 8.943775 8.671856 10.185418 9.702933 11.076977 10.862464 5.509533 5.077575 7.454683 6.780995 6.029192 7.514876 2.504764 4.357564 0.000000 9.325318 9.747453 8.726051 4.699501 8.173821 6.505297 5.353361 7.882484 3.930503 3.410794 5.685335 3.452192 2.170186 9.007772 2.184070 1.095779 8.608551 9.269345 9.137877 10.298063 10.064272 11.130236 11.027628 6.730930 6.459840 8.139425 6.725971 5.080885 8.493333 4.353078 2.511380 2.497603 0.000000 6.092131 4.508310 4.041703 5.704189 2.673309 4.512255 4.714707 4.025955 5.461472 6.020670 4.911136 6.107984 7.062744 4.735261 7.118011 7.542112 2.820749 2.192779 1.096471 3.449603 2.167543 3.922875 3.435424 5.574941 4.195299 4.711720 4.863715 6.222362 2.143507 6.088724 7.686687 7.797296 8.465101 0.000000 6.804670 6.053856 2.524155 6.254592 3.986796 6.191662 6.141648 5.017861 7.321754 7.361371 5.406963 8.537326 8.568027 5.853387 9.584865 9.598427 2.655732 2.162804 3.431410 1.094820 3.920079 2.190206 3.449544 7.019266 6.657632 4.727895 4.535548 6.252041 4.442582 8.794247 8.835943 10.540510 10.560180 4.342124 0.000000 0.995771 2.411405 5.587690 7.310363 4.378710 3.876335 5.277506 3.287841 6.390875 7.542163 5.999231 6.780844 8.818126 1.968281 8.157267 9.069983 5.385161 6.576414 7.063149 7.534528 8.347487 8.745931 9.109606 3.417670 4.138820 3.534777 5.880853 8.108010 4.527154 6.198849 9.708447 8.658746 10.122989 6.662170 7.468843 0.000000 8.409524 6.593735 5.827591 7.668226 5.005341 6.997054 7.077484 6.432649 7.686291 8.027428 7.084387 8.282130 8.886108 7.027716 9.101865 9.379149 4.743338 3.445867 2.175129 3.920907 1.095387 3.441788 2.179776 8.063390 6.644953 7.014750 6.941023 7.984601 4.464921 8.320989 9.345684 9.723156 10.172609 2.488527 5.015244 8.892349 0.000000 8.972216 7.762114 4.926004 8.108370 5.840805 8.210450 8.125093 7.125885 9.127298 9.098464 7.462356 10.230694 10.143534 7.855882 11.159800 11.120306 4.672865 3.445062 3.922695 2.174231 3.441435 1.095423 2.180446 9.152760 8.446263 7.056951 6.741574 8.027849 5.947148 10.489847 10.329287 12.057101 11.991171 5.018202 2.527118 9.544677 4.347815 0.000000 9.623411 7.972522 6.169597 8.693863 6.216639 8.523318 8.494242 7.669158 9.272855 9.374425 8.133023 10.121025 10.278242 8.317961 10.951916 11.023921 5.435382 3.932231 3.441659 3.440891 2.179721 2.182062 1.095666 9.568615 8.435721 7.948830 7.697363 8.763556 5.950191 10.289693 10.551126 11.704133 11.820218 4.336940 4.358952 10.130582 2.511089 2.513565 0.000000 C18H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,15,16,19,20,12,13,6,11,18,7,9,10,8,17,14,4,5,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:39OO1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s10;s1s2s8;s12;s13s15;s3s5;s17;s18;s18;s19;s20;s21s22;s6;s6;s8;s11;s4;s5;s12;s13;s15;s16;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3248404 0.1527870 0.1209100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12320 LenP2D= 38765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.99974571848 -1029.12181429576 -0.122068577283 -1029.21744790677 -0.095633611016 -1028.57941362034 0.638034286437 -1029.36364231814 -0.784228697804 -1029.40721777845 -0.043575460305 -1029.41293611690 -0.005718338457 -1029.41360297431 -0.000666857410 -1029.41366762838 -0.000064654062 -1029.41367744274 -0.000009814362 -1029.41373324045 -0.000055797717 -1029.41374164101 -0.000008400558 -1029.41373990977 0.000001731243 -1029.41374185232 -0.000001942554 -1029.41374191411 -0.000000061782 -1029.41374191706 -0.000000002953 -1029.41374191727 -0.000000000211 -1029.41374191736 -0.000000000086 -1029.41374191733 0.000000000031 -1029.41374192 19 1.024396956426e+03 -5.934971790272e+03 2.113914197836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652528 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.38D+02 9.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.60D+02 3.01D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.34D-01 7.40D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.82D-04 1.21D-03. 94 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 7.32D-08 2.74D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 7.21D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.41D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.033 7.585 200.592 24.342 6.883 189.418 419.522 21.734 347.742 70.135 32.748 449.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5173.500S 2018-04-17T02:47:55.000+02:00 -18.82825 -18.78544 -18.73890 -14.03674 -14.03533 -10.05387 -10.00943 -9.96861 -9.93229 -9.92853 -9.92300 -9.92164 -9.91984 -9.91910 -9.91803 -9.91683 -9.91481 -9.90140 -9.89831 -9.89801 -9.89692 -9.89617 -9.89260 -1.03553 -0.95682 -0.95088 -0.89065 -0.85747 -0.78886 -0.75732 -0.74038 -0.70852 -0.68990 -0.68598 -0.66228 -0.64939 -0.62121 -0.59750 -0.56269 -0.55857 -0.55129 -0.54250 -0.52840 -0.50859 -0.49388 -0.48180 -0.46338 -0.44759 -0.43698 -0.43037 -0.42475 -0.41628 -0.41408 -0.40982 -0.39923 -0.38493 -0.38310 -0.38014 -0.37698 -0.36914 -0.36501 -0.35950 -0.35680 -0.34908 -0.33828 -0.33074 -0.32116 -0.31972 -0.31029 -0.30608 -0.29336 -0.29160 -0.28899 -0.25268 -0.23939 -0.23800 -0.23659 -0.22752 -0.21204 -0.19522 -0.17434 -0.07771 -0.06833 -0.04900 -0.03920 -0.00624 0.00235 0.02164 0.03186 0.05692 0.06017 0.09163 0.09506 0.09758 0.10678 0.11473 0.11845 0.12074 0.12383 0.12968 0.13346 0.13573 0.13748 0.15317 0.15941 0.16219 0.16255 0.16916 0.17284 0.18392 0.19352 0.19719 0.20260 0.20624 0.21000 0.21727 0.22749 0.23803 0.24578 0.25265 0.25591 0.26353 0.26823 0.27622 0.27752 0.28231 0.28425 0.29121 0.29852 0.30644 0.31252 0.32766 0.33258 0.33511 0.33990 0.34412 0.34909 0.35721 0.36091 0.36364 0.36562 0.37119 0.37315 0.37759 0.37800 0.38086 0.38625 0.39673 0.40026 0.40275 0.40629 0.40772 0.41112 0.41781 0.42423 0.42774 0.43278 0.43636 0.45123 0.45782 0.46175 0.46946 0.47724 0.48344 0.48852 0.51211 0.51688 0.52435 0.52546 0.54429 0.54923 0.56903 0.57907 0.59078 0.59650 0.60357 0.60528 0.60995 0.61874 0.62616 0.63542 0.63685 0.65385 0.66476 0.66867 0.69304 0.70840 0.71744 0.72480 0.74099 0.75846 0.78160 0.78804 0.80746 0.81559 0.82683 0.83873 0.85038 0.85970 0.87703 0.88152 0.90263 0.90701 0.91382 0.92431 0.92741 0.94203 0.95146 0.97637 0.98174 0.98663 1.00484 1.01851 1.03499 1.04467 1.08239 1.09719 1.10890 1.12518 1.13347 1.15158 1.17431 1.17479 1.18735 1.21897 1.22805 1.25901 1.28151 1.29521 1.30458 1.37780 1.45034 1.46011 1.47747 1.48936 1.51852 1.60140 1.68299 1.74519 22.27577 22.31407 22.43195 22.49059 22.52303 22.54418 22.57759 22.58260 22.59537 22.60200 22.64862 22.65803 22.67021 22.67606 22.69094 22.75834 22.76514 22.80894 31.50993 31.51613 41.44594 41.51246 41.57850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.403406 -0.231897 -0.310797 -0.428643 -0.404717 -0.506331 0.356582 -0.138741 0.107339 0.235275 -0.418727 -0.406924 -0.357715 0.133181 -0.255117 -0.219495 0.200171 0.270213 -0.359836 -0.349574 -0.234005 -0.223894 -0.226217 0.250505 0.207722 0.286442 0.322372 0.306285 0.322961 0.226676 0.227367 0.218331 0.220154 0.227367 0.272917 0.387362 0.231219 0.232509 0.233087 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 N N C C C C C C C C C C C C C C C C C C -0.016044 -0.231897 -0.310797 -0.122359 -0.081756 -0.048104 0.356582 0.147701 0.107339 0.235275 -0.096355 -0.180248 -0.130348 0.133181 -0.036786 0.000659 0.200171 0.270213 -0.132469 -0.076657 -0.002786 0.008614 0.006870 0.00000 -2.42880612e-01 -2.39293215e-01 3.86054070e-01 2.53032626e+02 7.58510772e+00 2.00592486e+02 2.43420147e+01 6.88256621e+00 1.89418067e+02 -12.3191 -0.0007 -0.0005 0.0003 4.1224 5.1914 15.1501 29.4090 39.2914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8869 29.3905 39.2829 44.5742 53.7053 72.8936 89.2534 96.8997 137.1356 152.9807 176.5098 203.0261 226.0653 236.7485 291.5296 305.3010 317.3830 381.4185 402.6605 412.5367 423.1773 454.8952 473.3920 518.2866 526.5215 546.9372 569.0868 576.8852 577.6424 597.6225 610.3740 615.1909 624.9727 659.8868 680.1012 688.6266 704.1816 747.1665 749.3802 759.2249 767.0078 793.0963 824.2489 838.1719 851.8954 856.8346 869.8902 890.0404 928.9071 938.2097 938.8536 968.0058 985.6007 989.9991 1005.4390 1009.2781 1011.2061 1023.0833 1039.4756 1068.9639 1082.7725 1096.9956 1106.6900 1137.7652 1154.1748 1166.6615 1174.0040 1190.6045 1214.7302 1231.9349 1243.1880 1258.8710 1278.3329 1298.5853 1309.8372 1317.2516 1318.5716 1343.3232 1359.8208 1385.5359 1391.8554 1421.3963 1433.3618 1461.5045 1462.2250 1474.6545 1480.8403 1499.7175 1564.0120 1570.1702 1586.2408 1601.6790 1612.0719 1632.1634 1655.2793 2964.8984 3011.5277 3040.6647 3120.5200 3124.4398 3128.3026 3133.3181 3142.3718 3146.5398 3159.4302 3161.1477 3170.4640 3199.2968 3511.7284 3536.5168 3615.1853 5.7756 3.9971 5.1643 9.6481 5.8526 5.5357 5.8871 7.2482 4.8855 5.1756 3.9306 6.0434 4.2639 4.1304 5.0022 5.7973 5.0049 3.5621 2.8722 5.5465 2.8598 3.9217 3.8032 1.3086 3.6899 4.6164 1.4726 4.8198 3.0210 1.4574 3.1521 5.9502 4.3085 6.2878 3.6392 5.0592 1.5575 1.3463 4.6891 3.9268 5.0425 2.3561 4.7597 1.4439 1.4709 1.2501 5.0256 2.0995 1.3906 1.4986 3.7645 1.2985 1.4693 4.8573 1.3400 2.8796 2.6427 2.6168 2.6179 3.1141 1.6402 2.5668 1.7056 1.5534 2.4479 1.0831 1.0585 1.1330 1.3544 1.7699 1.5321 1.6397 2.0741 1.6144 1.8317 1.3544 1.4819 2.2147 1.7036 9.1925 5.0503 2.3127 2.2325 2.9738 1.3625 1.8483 2.9577 2.2076 5.8771 5.6622 5.9981 6.5155 6.0629 6.6167 8.6667 1.0598 1.0982 1.0847 1.0849 1.0864 1.0888 1.0877 1.0951 1.0924 1.0959 1.1001 1.1007 1.1010 1.0641 1.0768 1.0809 0.0008 0.0020 0.0047 0.0113 0.0099 0.0173 0.0276 0.0401 0.0541 0.0714 0.0722 0.1468 0.1284 0.1364 0.2505 0.3184 0.2970 0.3053 0.2744 0.5562 0.3017 0.4781 0.5022 0.2071 0.6027 0.8136 0.2810 0.9451 0.5939 0.3067 0.6919 1.3268 0.9915 1.6132 0.9917 1.4135 0.4551 0.4428 1.5515 1.3336 1.7478 0.8732 1.9052 0.5977 0.6289 0.5407 2.2406 0.9799 0.7069 0.7772 1.9550 0.7169 0.8409 2.8049 0.7981 1.7283 1.5921 1.6138 1.6666 2.0966 1.1330 1.8199 1.2307 1.1847 1.9212 0.8686 0.8596 0.9462 1.1775 1.5826 1.3951 1.5310 1.9970 1.6040 1.8515 1.3846 1.5180 2.3546 1.8560 10.3973 5.7645 2.7530 2.7024 3.7424 1.7164 2.3682 3.8213 2.9255 8.4703 8.2249 8.8920 9.8480 9.2832 10.3853 13.9909 5.4890 5.8680 5.9087 6.2244 6.2484 6.2779 6.2916 6.3710 6.3721 6.4454 6.4768 6.5189 6.6394 7.7321 7.9346 8.3232 0.3685 0.6458 1.1594 0.5957 0.8818 0.8127 6.9759 5.7883 0.9854 5.4388 3.7919 0.4014 6.3684 13.1981 3.8217 6.7357 0.5649 15.8812 0.1738 7.0955 9.7934 9.6909 1.5255 72.1786 91.3988 4.9836 25.8770 3.5310 13.0940 181.8381 11.3169 2.9843 21.0333 3.5920 34.5471 11.6478 117.5242 108.7877 2.4079 7.2719 3.0674 18.8160 11.8667 13.4772 9.7111 2.3544 1.4996 24.1638 2.6703 5.0719 13.1933 0.0513 1.9847 1.3219 1.9312 8.7575 16.0040 11.1479 201.2163 18.3013 27.9136 41.7187 27.9304 10.7902 5.7414 0.2292 0.7067 8.4858 9.2528 7.9541 19.7164 3.1436 85.5387 9.6744 3.2164 1.5272 20.7713 186.0080 13.5823 1.4338 47.6356 5.4022 2.2376 6.7459 91.4869 48.3870 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