Gaussian 09 GINC-KIMIK2033 CBGUSER 000227698 EM64L-G09RevD.01 7-Jan-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 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32139.inp" -scrdir="/scratch/" chk=000227698.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227698 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 16 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 10 3 10 12 6 7 5 6 9 8 11 17 8 18 19 20 21 22 13 23 24 25 26 27 28 14 29 15 16 30 31 32 33 34 35 1.2232 1.4429 1.4171 1.484 1.4068 1.4057 1.4118 1.4003 1.4963 1.4021 1.4953 1.0867 1.3939 1.0921 1.09 1.0996 1.0969 1.0991 1.478 1.0991 1.0987 1.0975 1.1044 1.1029 1.1035 1.3468 1.09 1.4964 1.4904 1.0976 1.0991 1.1011 1.1102 1.0995 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 6 5 5 6 4 4 8 3 3 4 3 3 8 5 5 7 4 4 4 20 20 21 1 1 2 5 5 5 23 23 24 2 2 2 26 26 27 10 10 14 13 13 15 14 14 14 30 30 31 14 14 14 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 12 6 7 7 6 9 9 8 11 11 4 17 17 8 18 18 7 19 19 20 21 22 21 22 22 2 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 121.951 116.9781 120.8718 120.0047 120.0848 119.9059 119.932 120.6942 119.373 119.096 121.0548 119.8482 120.2764 120.3982 119.316 119.4466 120.2803 120.2528 121.3322 119.7009 118.9669 111.0321 112.7716 111.1729 107.0776 107.3045 107.2065 119.4379 123.8495 116.7057 111.1858 111.3039 112.4737 107.5216 107.0083 107.0785 110.6093 111.195 110.8109 108.3651 107.0177 108.7096 123.3706 115.4506 121.1208 120.8854 123.5041 115.6062 113.3065 111.5831 110.5374 107.2294 106.8782 106.9803 111.2804 111.2656 113.3195 106.035 106.9685 107.5893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 3 3 12 12 3 3 3 10 10 10 2 2 7 7 2 2 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 3 3 18 18 1 1 2 2 10 10 29 29 13 13 13 16 16 16 13 13 13 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 6 7 1 13 1 13 26 27 28 26 27 28 4 17 4 17 8 18 8 18 8 11 8 11 3 17 3 17 20 21 22 20 21 22 7 19 7 19 23 24 25 23 24 25 5 19 5 19 14 29 14 29 15 16 15 16 30 31 32 30 31 32 33 34 35 33 34 35 141.0285 -39.7487 -33.8834 145.3394 2.7126 -178.2103 177.4292 -3.4937 -143.6028 95.9422 -25.0849 41.4269 -79.0281 159.9448 178.1001 -3.027 -1.1241 177.7488 -178.4595 3.1802 0.7641 -177.5962 0.4151 -179.9456 -179.2792 0.3601 0.5285 -178.3566 -179.7732 1.3417 59.8886 -179.9371 -59.4968 -119.8074 0.367 120.8072 -0.7799 179.1738 179.5763 -0.4699 -60.5224 59.3267 179.4887 119.1142 -121.0367 -0.8747 0.1902 -179.7638 178.551 -1.4031 -39.0008 138.2534 141.967 -40.7789 177.8426 -2.9476 0.7389 179.9488 9.0727 130.2208 -110.8599 -170.1967 -49.0486 69.8707 34.6699 -83.3437 155.2645 -146.082 95.9043 -25.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8055 LenP2D= 26155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00118 0.00399 0.00502 0.00798 0.00828 0.00959 0.01141 0.01509 0.01530 0.01566 0.01731 0.01910 0.02013 0.02021 0.02085 0.02112 0.02159 0.02217 0.02370 0.02767 0.04986 0.07033 0.07057 0.07120 0.07136 0.07160 0.07181 0.07204 0.07303 0.07415 0.07676 0.14467 0.15197 0.15659 0.15897 0.15976 0.15993 0.15998 0.16001 0.16003 0.16004 0.16007 0.16014 0.16032 0.16046 0.16122 0.16151 0.16220 0.16396 0.17106 0.22249 0.22910 0.23342 0.24015 0.24252 0.24970 0.25019 0.25051 0.25386 0.26164 0.30152 0.31691 0.32739 0.32769 0.32819 0.33054 0.33180 0.33315 0.33343 0.33593 0.33732 0.33767 0.33777 0.33786 0.33816 0.33898 0.33957 0.34008 0.34238 0.34273 0.34537 0.34682 0.34757 0.34892 0.35288 0.37618 0.40367 0.41283 0.42452 0.43783 0.45256 0.45529 0.45679 0.48082 0.57636 0.61283 0.66514 0.79429 RFO step: Lambda=-1.19842384D-07. 1 2 3 0.00118022 0.00000151 0.00000000 0.00000125 0.00000013 0.00000013 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 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 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 2.41073 2.72810 2.68058 2.80110 2.69067 2.68551 2.69605 2.67059 2.87124 2.67331 2.86874 2.06908 2.66487 2.05771 2.07299 2.09224 2.08541 2.09258 2.82183 2.09299 2.09324 2.08495 2.07840 2.09394 2.08333 2.59143 2.07381 2.86889 2.86138 2.08506 2.09371 2.09368 2.07646 2.09455 2.09216 2.15209 2.04136 2.08971 2.07343 2.14784 2.06186 2.08592 2.10526 2.09197 2.05935 2.11538 2.10845 2.13223 2.09568 2.05498 2.08554 2.08854 2.10899 2.14144 2.07544 2.06629 1.94596 1.94592 1.94644 1.88095 1.85999 1.88059 2.13206 2.12914 2.02130 1.95004 1.95115 1.93834 1.86050 1.87976 1.88009 1.91551 1.96961 1.90261 1.89891 1.88122 1.89386 2.18766 2.04428 2.04895 2.09216 2.18168 2.00934 1.96256 1.92743 1.93212 1.89035 1.89137 1.85628 1.96241 1.91432 1.92489 1.86298 1.92911 1.86666 2.70682 -0.44596 -0.42762 2.70278 0.22866 -2.87404 -2.92027 0.26021 -2.66559 1.49659 -0.60890 0.48288 -1.63812 2.53957 3.12466 -0.04392 -0.00630 3.10831 -3.12755 0.03064 0.00292 -3.12207 0.00444 -3.13960 -3.12937 0.00978 0.00257 -3.11263 3.13644 0.02123 1.02614 3.12934 -1.05077 -2.10764 -0.00444 2.09864 -0.00791 3.13995 3.13612 0.00079 -1.03764 1.04586 -3.13689 2.10144 -2.09825 0.00219 0.00421 3.13957 3.12900 -0.01882 0.42642 -2.64030 -2.75399 0.46248 -3.07006 0.07534 -0.00353 -3.14131 0.05579 2.16950 -2.06256 -3.08925 -0.97554 1.07559 0.23980 -1.83015 2.40157 -2.89814 1.31509 -0.73638 -0.00001 0.00004 -0.00008 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00008 0.00004 -0.00012 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00012 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00007 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00012 -0.00020 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00012 -0.00008 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00002 -0.00005 0.00007 0.00003 -0.00015 0.00002 0.00014 0.00005 -0.00003 -0.00002 -0.00004 0.00001 -0.00006 0.00001 0.00011 -0.00002 0.00011 0.00010 -0.00019 -0.00021 0.00016 0.00002 0.00079 0.00053 0.00111 0.00084 -0.00001 0.00022 -0.00033 -0.00010 -0.00076 -0.00065 -0.00072 -0.00046 -0.00035 -0.00041 -0.00028 -0.00023 -0.00003 0.00002 0.00018 0.00034 -0.00008 0.00007 -0.00003 -0.00001 -0.00004 -0.00002 0.00008 0.00004 0.00009 0.00004 0.00017 0.00019 0.00018 0.00016 0.00019 0.00018 -0.00008 -0.00004 -0.00010 -0.00006 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 0.00014 0.00010 -0.00002 -0.00006 0.00205 0.00191 0.00183 0.00168 0.00011 0.00009 0.00025 0.00023 -0.00064 -0.00065 -0.00071 -0.00063 -0.00063 -0.00069 0.00078 0.00090 0.00093 0.00076 0.00088 0.00091 -0.00005 0.00007 -0.00006 0.00002 -0.00003 -0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00012 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00008 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00006 -0.00001 0.00003 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 0.00002 0.00002 0.00006 -0.00004 -0.00002 -0.00003 -0.00012 0.00016 -0.00004 0.00007 -0.00004 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00008 0.00000 -0.00007 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00008 0.00010 -0.00001 -0.00007 -0.00015 0.00022 0.00004 -0.00007 0.00003 -0.00005 -0.00005 0.00001 -0.00004 0.00010 0.00003 -0.00001 -0.00007 0.00019 -0.00029 0.00005 0.00012 -0.00172 -0.00148 -0.00173 -0.00149 -0.00045 -0.00071 -0.00044 -0.00070 0.00120 0.00132 0.00134 0.00120 0.00131 0.00133 0.00001 0.00003 -0.00022 -0.00021 0.00000 -0.00009 0.00024 0.00015 0.00011 0.00005 0.00002 -0.00005 0.00004 0.00003 0.00013 0.00012 0.00035 0.00033 0.00031 0.00026 0.00023 0.00022 -0.00009 -0.00010 -0.00002 -0.00003 -0.00019 -0.00020 -0.00020 -0.00026 -0.00027 -0.00027 -0.00009 -0.00008 0.00000 0.00001 -0.00052 -0.00054 -0.00026 -0.00028 -0.00002 -0.00036 -0.00002 -0.00036 -0.00035 -0.00047 -0.00045 -0.00004 -0.00016 -0.00014 0.00287 0.00328 0.00307 0.00254 0.00296 0.00275 -0.00001 0.00002 -0.00014 0.00001 -0.00003 -0.00007 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00012 0.00006 0.00005 0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00007 0.00007 0.00015 -0.00022 -0.00009 -0.00002 0.00011 -0.00005 0.00001 0.00004 0.00006 -0.00004 -0.00002 -0.00002 -0.00018 0.00021 -0.00007 0.00007 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00021 -0.00008 -0.00013 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00000 0.00004 -0.00013 0.00016 0.00002 -0.00023 -0.00012 0.00036 0.00009 -0.00010 0.00001 -0.00009 -0.00004 -0.00005 -0.00003 0.00021 0.00001 0.00011 0.00003 0.00000 -0.00050 0.00021 0.00014 -0.00093 -0.00095 -0.00063 -0.00065 -0.00046 -0.00048 -0.00077 -0.00080 0.00044 0.00067 0.00062 0.00074 0.00096 0.00092 -0.00027 -0.00020 -0.00025 -0.00018 0.00018 0.00024 0.00016 0.00022 0.00008 0.00003 -0.00002 -0.00006 0.00013 0.00007 0.00022 0.00017 0.00052 0.00052 0.00049 0.00042 0.00042 0.00040 -0.00017 -0.00014 -0.00012 -0.00009 -0.00016 -0.00018 -0.00017 -0.00021 -0.00023 -0.00021 0.00005 0.00002 -0.00002 -0.00005 0.00153 0.00136 0.00157 0.00140 0.00008 -0.00027 0.00023 -0.00012 -0.00099 -0.00112 -0.00116 -0.00067 -0.00080 -0.00083 0.00365 0.00418 0.00400 0.00331 0.00384 0.00366 2.41072 2.72811 2.68044 2.80110 2.69064 2.68543 2.69608 2.67055 2.87123 2.67330 2.86874 2.06909 2.66491 2.05772 2.07299 2.09223 2.08541 2.09258 2.82193 2.09300 2.09324 2.08494 2.07841 2.09399 2.08331 2.59132 2.07387 2.86894 2.86142 2.08504 2.09374 2.09365 2.07647 2.09458 2.09208 2.15216 2.04151 2.08949 2.07335 2.14781 2.06197 2.08587 2.10528 2.09201 2.05941 2.11535 2.10843 2.13221 2.09549 2.05518 2.08546 2.08862 2.10898 2.14141 2.07543 2.06633 1.94599 1.94589 1.94641 1.88095 1.86002 1.88060 2.13227 2.12906 2.02117 1.95006 1.95112 1.93835 1.86049 1.87974 1.88011 1.91544 1.96961 1.90265 1.89878 1.88139 1.89388 2.18744 2.04416 2.04931 2.09225 2.18158 2.00935 1.96246 1.92740 1.93207 1.89032 1.89158 1.85630 1.96251 1.91434 1.92489 1.86249 1.92932 1.86680 2.70589 -0.44691 -0.42825 2.70214 0.22820 -2.87453 -2.92104 0.25941 -2.66515 1.49726 -0.60828 0.48362 -1.63716 2.54048 3.12439 -0.04412 -0.00655 3.10812 -3.12737 0.03088 0.00308 -3.12184 0.00452 -3.13957 -3.12938 0.00972 0.00270 -3.11256 3.13666 0.02140 1.02666 3.12986 -1.05028 -2.10722 -0.00401 2.09903 -0.00808 3.13981 3.13600 0.00070 -1.03780 1.04568 -3.13705 2.10123 -2.09848 0.00198 0.00425 3.13958 3.12898 -0.01887 0.42795 -2.63893 -2.75243 0.46387 -3.06998 0.07507 -0.00329 -3.14143 0.05480 2.16838 -2.06371 -3.08992 -0.97634 1.07476 0.24345 -1.82596 2.40556 -2.89484 1.31894 -0.73272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000022 0.007429 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186263e-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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 10 3 10 12 6 7 5 6 9 8 11 17 8 18 19 20 21 22 13 23 24 25 26 27 28 14 29 15 16 30 31 32 33 34 35 1.2757 1.4436 1.4185 1.4823 1.4238 1.4211 1.4267 1.4132 1.5194 1.4147 1.5181 1.0949 1.4102 1.0889 1.097 1.1072 1.1035 1.1073 1.4932 1.1076 1.1077 1.1033 1.0998 1.1081 1.1025 1.3713 1.0974 1.5182 1.5142 1.1034 1.1079 1.1079 1.0988 1.1084 1.1071 -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 3 3 10 2 2 6 5 5 6 4 4 8 3 3 4 3 3 8 5 5 7 4 4 4 20 20 21 1 1 2 5 5 5 23 23 24 2 2 2 26 26 27 10 10 14 13 13 15 14 14 14 30 30 31 14 14 14 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 12 6 7 7 6 9 9 8 11 11 4 17 17 8 18 18 7 19 19 20 21 22 21 22 22 2 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 123.3058 116.9614 119.7316 118.7991 123.0619 118.136 119.5146 120.6227 119.8612 117.9919 121.2026 120.8053 122.1678 120.0733 117.7416 119.4924 119.6647 120.836 122.6954 118.9141 118.3895 111.4955 111.4928 111.5227 107.7705 106.5699 107.7501 122.1581 121.991 115.8119 111.7288 111.7929 111.0585 106.5989 107.7021 107.7213 109.7505 112.8504 109.0118 108.7996 107.7861 108.5104 125.3438 117.1286 117.3962 119.8717 125.0012 115.1268 112.4461 110.4338 110.7023 108.3092 108.3674 106.3571 112.4375 109.6824 110.2879 106.741 110.5298 106.952 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 10 10 12 12 3 3 12 12 3 3 3 10 10 10 2 2 7 7 2 2 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 3 3 18 18 1 1 2 2 10 10 29 29 13 13 13 16 16 16 13 13 13 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 10 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 6 7 6 7 1 13 1 13 26 27 28 26 27 28 4 17 4 17 8 18 8 18 8 11 8 11 3 17 3 17 20 21 22 20 21 22 7 19 7 19 23 24 25 23 24 25 5 19 5 19 14 29 14 29 15 16 15 16 30 31 32 30 31 32 33 34 35 33 34 155.0894 -25.5515 -24.5011 154.8581 13.1012 -164.6705 -167.3192 14.9091 -152.727 85.7486 -34.8877 27.6671 -93.8573 145.5065 179.03 -2.5163 -0.361 178.0928 -179.1956 1.7555 0.1675 -178.8813 0.2542 -179.886 -179.2995 0.5603 0.1475 -178.3406 179.7046 1.2165 58.7935 179.2979 -60.2049 -120.7586 -0.2542 120.243 -0.453 179.9057 179.6866 0.0452 -59.4522 59.9234 -179.7305 120.4037 -120.2207 0.1254 0.2409 179.8841 179.2784 -1.0785 24.432 -151.2778 -157.7923 26.4979 -175.9016 4.3166 -0.2022 -179.9839 3.1963 124.303 -118.1757 -177.0011 -55.8945 61.6268 13.7398 -104.8597 137.5997 -166.0512 75.3493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282118 0.000000 2.786895 1.442922 0.000000 4.998265 3.752113 2.434464 0.000000 4.994655 4.256763 2.814132 1.411835 0.000000 4.049265 2.468078 1.406825 1.400349 2.434596 0.000000 2.770285 2.468088 1.405683 2.813798 2.437452 2.434548 0.000000 4.021491 3.739258 2.417715 2.425736 1.402062 2.792396 1.393885 0.000000 6.367724 4.968088 3.798743 1.496286 2.527615 2.501067 4.309994 3.804424 0.000000 1.223181 1.417072 2.500846 4.874061 5.160090 3.687340 3.011912 4.373848 6.156487 0.000000 6.359932 5.751867 4.309328 2.531294 1.495340 3.811643 3.798859 2.507738 2.947023 6.622540 0.000000 3.632494 1.484006 2.495417 4.278523 5.093033 2.916944 3.719079 4.849320 5.197262 2.523586 6.549652 0.000000 2.386314 2.464735 3.816646 6.158997 6.573301 4.864215 4.446769 5.824536 7.340146 1.477961 8.052231 2.844231 0.000000 2.988597 3.642129 4.905741 7.167830 7.573655 5.897179 5.472321 6.811991 8.307988 2.487572 9.025945 4.026682 1.346799 0.000000 4.442205 4.882703 6.239792 8.499840 8.976654 7.175879 6.866741 8.230635 9.580843 3.861794 10.446407 4.937405 2.474335 1.496446 0.000000 2.960763 4.226628 5.214825 7.296743 7.603476 6.160741 5.624510 6.838841 8.425010 2.983155 8.972374 4.919717 2.500254 1.490422 2.527557 0.000000 4.545905 2.697013 2.169621 2.152232 3.415515 1.086705 3.421750 3.878775 2.690186 3.958055 4.681202 2.639972 4.890064 5.869124 7.027954 6.215323 0.000000 2.270283 2.697675 2.171789 3.905564 3.424717 3.426131 1.092075 2.160876 5.401686 2.759609 4.668104 4.053941 4.121244 5.082195 6.452349 5.230818 4.327950 0.000000 4.498854 4.610889 3.401374 3.415273 2.160621 3.882346 2.145380 1.090000 4.684833 5.045595 2.709106 5.795455 6.487238 7.420313 8.842632 7.369219 4.968638 2.472112 0.000000 6.773238 5.649242 4.444003 2.151491 2.845608 3.229960 4.816369 4.159476 1.099582 6.705845 2.914247 6.019610 7.935003 8.794672 10.114046 8.734959 3.446235 5.882817 4.923259 0.000000 6.568822 4.946329 4.021007 2.170861 3.454034 2.616082 4.833993 4.596325 1.096910 6.184504 4.036077 4.901532 7.211682 8.146561 9.324936 8.336249 2.338551 5.905585 5.564614 1.766550 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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4.316886 2.874351 1.426687 0.000000 4.283824 2.468176 1.423841 1.413216 2.453401 0.000000 2.803202 2.518358 1.421109 2.846964 2.478930 2.440336 0.000000 4.130997 3.790436 2.445688 2.435409 1.414654 2.786937 1.410189 0.000000 6.696731 5.003178 3.864853 1.519396 2.559762 2.538497 4.366131 3.839561 0.000000 1.275701 1.418502 2.518969 4.971301 5.262415 3.755622 3.043556 4.436913 6.278008 0.000000 6.608685 5.834925 4.392277 2.565939 1.518071 3.854431 3.863730 2.550569 2.987142 6.751886 0.000000 3.682286 1.482276 2.494326 4.247110 5.125489 2.855053 3.790859 4.904927 5.139597 2.508947 6.602007 0.000000 2.423969 2.467089 3.818219 6.180023 6.643574 4.853821 4.523014 5.906797 7.349738 1.493249 8.147918 2.825082 0.000000 2.998970 3.736449 5.036000 7.461433 7.807303 6.167790 5.530915 6.929914 8.682714 2.545484 9.292331 4.098696 1.371328 0.000000 4.484831 4.945832 6.319268 8.661059 9.139742 7.311773 6.956688 8.350599 9.770019 3.919589 10.638898 4.974719 2.501826 1.518152 0.000000 2.958012 4.446856 5.540194 8.014700 8.105683 6.843908 5.668553 7.024788 9.367794 3.105128 9.524111 5.108505 2.560339 1.514178 2.559244 0.000000 4.823144 2.687235 2.188283 2.153263 3.432232 1.094910 3.438805 3.881324 2.702080 4.040617 4.717117 2.512777 4.854419 6.216459 7.185098 7.101126 0.000000 2.131905 2.760424 2.176456 3.935758 3.461789 3.431022 1.088893 2.179107 5.454900 2.768545 4.729433 4.162366 4.242547 5.032706 6.523485 4.917375 4.346303 0.000000 4.554334 4.672849 3.431190 3.430000 2.169157 3.883884 2.159406 1.096980 4.724387 5.105837 2.744085 5.876330 6.596630 7.489402 8.958579 7.379712 4.978279 2.490156 0.000000 7.200003 5.699031 4.523470 2.183392 2.879252 3.280994 4.884243 4.203434 1.107164 6.875481 2.945008 5.953046 7.955163 9.279558 10.359837 9.953730 3.476196 5.950291 4.971011 0.000000 6.887451 4.942795 4.058123 2.180605 3.479599 2.634874 4.867485 4.615899 1.103549 6.276843 4.080059 4.783379 7.167110 8.530575 9.487865 9.371437 2.329612 5.935886 5.591772 1.785899 0.000000 7.385724 5.690993 4.524132 2.183872 2.889067 3.278444 4.892121 4.216447 1.107347 6.997136 2.956748 5.769798 8.108659 9.421623 10.541692 10.042875 3.482070 5.963836 4.986826 1.775193 1.785815 0.000000 7.140398 6.334073 4.917868 2.895778 2.185444 4.226634 4.524964 3.291886 2.951749 7.249815 1.107564 7.064031 8.589192 9.769321 11.060826 10.085460 4.965226 5.414575 3.520708 2.499625 4.015403 3.073399 0.000000 7.319324 6.326311 4.915987 2.899908 2.186342 4.228764 4.522576 3.291636 2.966561 7.361609 1.107694 6.915035 8.730436 9.901472 11.230650 10.166555 4.978648 5.416093 3.519094 3.080099 4.032867 2.525769 1.776127 0.000000 6.725881 6.314886 4.887958 3.479063 2.173815 4.627180 4.055044 2.645497 4.078228 7.064160 1.103306 7.240880 8.517668 9.564474 10.973201 9.627179 5.585204 4.726352 2.373593 4.007815 5.162763 4.024074 1.785249 1.785572 0.000000 3.835963 2.123350 3.374530 5.297592 6.095536 3.919080 4.517081 5.736701 6.207734 2.621198 7.581307 1.099843 2.464584 3.526588 4.256570 4.586310 3.598936 4.674957 6.633967 7.045154 5.832075 6.784459 8.098709 7.876890 8.160798 0.000000 4.290310 2.168081 3.015555 4.397659 5.451596 3.032434 4.401359 5.413154 5.069089 3.094007 6.883928 1.108068 3.166584 4.471137 5.132714 5.667217 2.376510 4.870880 6.437024 5.777633 4.540556 5.818382 7.185144 7.225730 7.614752 1.795256 0.000000 4.381251 2.115944 2.602228 3.871083 4.817707 2.624704 3.861890 4.776851 4.635129 3.346121 6.215406 1.102451 3.845701 5.064543 5.961384 5.955358 2.248401 4.389173 5.771805 5.575265 4.269499 5.097716 6.746000 6.363100 6.910876 1.779274 1.794120 0.000000 3.332302 2.677890 4.051835 6.193546 6.871328 4.811915 5.019011 6.338925 7.190345 2.220040 8.377166 2.539750 1.097413 2.114190 2.654565 3.526857 4.570905 4.947912 7.145383 7.789988 6.851503 7.991251 8.733778 8.916049 8.870544 2.185317 2.534324 3.621384 0.000000 4.909403 4.907407 6.303216 8.497957 9.133192 7.117609 7.131226 8.495985 9.476809 4.118348 10.638013 4.686840 2.628618 2.191198 1.103369 3.518551 6.835261 6.857561 9.207764 10.054424 9.083552 10.280266 10.991218 11.200158 11.074081 3.999782 4.632432 5.690297 2.305858 0.000000 4.921133 5.712764 7.013272 9.348533 9.754566 8.041066 7.542173 8.910773 10.482708 4.566413 11.226321 5.895264 3.252859 2.169516 1.107944 2.802322 7.962565 7.037772 9.450532 10.993775 10.236988 11.303220 11.600166 11.892174 11.507311 5.268858 5.988644 6.921262 3.461794 1.792492 0.000000 5.133298 5.544851 6.944851 9.314695 9.789253 7.952531 7.566394 8.975542 10.427602 4.576130 11.294900 5.448563 3.220980 2.172905 1.107930 2.849520 7.815526 7.094884 9.564586 11.092766 10.132197 11.128909 11.789695 11.822847 11.616987 4.571816 5.718537 6.331251 3.406945 1.793138 1.773823 0.000000 2.297240 4.008914 4.921692 7.371784 7.331571 6.295409 4.859035 6.176765 8.786472 2.723440 8.709005 4.869154 2.734251 2.184080 3.503931 1.098817 6.691598 4.022787 6.458209 9.388858 8.893362 9.396323 9.336567 9.335196 8.747834 4.475482 5.574602 5.594923 3.815540 4.353962 3.856828 3.778607 0.000000 3.276122 5.069856 6.055963 8.474744 8.485784 7.364935 6.069013 7.363989 9.842455 3.658316 9.857326 5.864812 3.178513 2.156798 2.943544 1.108388 7.666718 5.267278 7.638223 10.328224 9.888517 10.577282 10.348775 10.589421 9.900974 5.454115 6.314268 6.769820 4.089167 3.903341 2.765045 3.401411 1.771314 0.000000 3.959608 5.282196 6.423275 8.905887 9.009307 7.713552 6.564738 7.920448 10.247447 4.031799 10.427826 5.772650 3.357124 2.163558 2.705158 1.107122 7.930045 5.796323 8.253052 10.890942 10.221532 10.871718 11.041385 11.015537 10.519570 5.089423 6.375738 6.556139 4.214936 3.761182 2.936397 2.556140 1.812837 1.780400 0.000000 1.4495004 0.2188015 0.1940495 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7982 LenP2D= 25821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.545907729774 -673.527410450475 0.018497279299 -673.768221575745 -0.240811125270 -673.217088463850 0.551133111895 -673.900814589085 -0.683726125236 -673.938238088876 -0.037423499791 -673.944193348005 -0.005955259129 -673.944435819804 -0.000242471799 -673.944476403635 -0.000040583831 -673.944610362602 -0.000133958967 -673.944610207147 0.000000155456 -673.944610621693 -0.000000414546 -673.944610665021 -0.000000043329 -673.944610700221 -0.000000035200 -673.944610702700 -0.000000002479 -673.944610702772 -0.000000000072 -673.944610702788 -0.000000000017 -673.944610703 17 6.711836574801e+02 -3.679614438690e+03 1.278665320182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67532991e-01 1.13004256e+00 6.82299804e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 1 1 1 0.008046514 -0.050143029 -0.050965501 0.000891011 0.009428009 0.013439969 -0.016767448 -0.000955749 0.001414969 -0.000697700 0.004441286 0.001369860 0.002634946 -0.004432879 -0.001142090 -0.003049410 -0.002551688 0.000922537 -0.007329169 -0.009443923 -0.000037873 0.000087535 -0.004118994 -0.000631744 0.006065629 0.005914508 -0.001015877 0.004894685 0.037809282 0.039686760 0.008107055 -0.001579501 -0.001994699 -0.001581513 -0.000646265 0.000012788 0.011846802 0.000243470 0.012633371 -0.013186329 0.000810979 -0.001250765 -0.007999500 0.002324742 0.006797969 0.011965324 -0.012698739 -0.016361983 -0.001759991 0.005309080 0.001047116 0.001019610 0.001614189 0.001228174 0.002082530 -0.003621671 -0.000497925 0.004037838 0.000677461 -0.003739918 -0.003465180 0.002840858 0.001049218 0.005214706 0.000017287 0.002353950 0.003645226 0.003212377 -0.003658930 0.004809731 0.002643237 0.002883347 -0.001313866 -0.003975677 -0.000171474 0.001964548 0.001507005 -0.001192176 -0.001331152 0.003409847 0.000524153 0.000623837 -0.002125534 -0.002612473 -0.005990171 0.002901659 0.002480769 0.001599311 0.000856738 0.004669210 -0.001833772 0.002772854 -0.004247952 -0.003251563 -0.003427695 -0.002504293 -0.002495051 0.004268360 0.001985290 -0.000105622 0.005603035 -0.002692119 -0.007379404 0.001115081 0.000218342 0.050965501 0.010151259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.957099699453 -673.957119119656 -0.000019420203 -673.957118814074 0.000000305581 -673.957119203305 -0.000000389231 -673.957119235887 -0.000000032581 -673.957119237303 -0.000000001416 -673.957119237491 -0.000000000189 -673.957119237531 -0.000000000040 -673.957119238 8 6.704305346262e+02 -3.648851515032e+03 1.263703711711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.723099 -14.037373 -9.994466 -9.938707 -9.932961 -9.929786 -9.906083 -9.901044 -9.900599 -9.897685 -9.894598 -9.889859 -9.889077 -9.885831 -9.883875 -9.882441 -0.935513 -0.855357 -0.768654 -0.741350 -0.698582 -0.683305 -0.650471 -0.642068 -0.626138 -0.622360 -0.597245 -0.550141 -0.530665 -0.495674 -0.462142 -0.449227 -0.438946 -0.420850 -0.405735 -0.403110 -0.397029 -0.388274 -0.383198 -0.378901 -0.362783 -0.353386 -0.348401 -0.346011 -0.342774 -0.337640 -0.335311 -0.332444 -0.329159 -0.317837 -0.310172 -0.300690 -0.297505 -0.285907 -0.238415 -0.221901 -0.208231 -0.188900 -0.178014 -0.065958 -0.022597 -0.016463 0.037393 0.074137 0.084193 0.092293 0.096648 0.102343 0.108356 0.112907 0.120565 0.125164 0.133870 0.136288 0.140942 0.148562 0.151215 0.155947 0.159454 0.165254 0.175340 0.181298 0.184239 0.186601 0.192370 0.203764 0.207871 0.210277 0.213893 0.222856 0.232902 0.242636 0.246673 0.254921 0.260986 0.262106 0.275806 0.283930 0.287062 0.288633 0.306034 0.309184 0.317022 0.322991 0.331075 0.333778 0.349338 0.357375 0.364329 0.367933 0.370743 0.376634 0.378623 0.391806 0.396173 0.406250 0.409228 0.415267 0.426982 0.427876 0.436950 0.450738 0.459685 0.468986 0.480116 0.490551 0.504968 0.507389 0.526151 0.530485 0.549124 0.559264 0.576488 0.581177 0.625012 0.645439 0.654699 0.664778 0.672508 0.697769 0.728084 0.751722 0.764037 0.816630 0.823543 0.854843 0.871548 0.881433 0.900940 0.918879 0.936228 0.952578 0.968023 0.983779 0.986849 1.009704 1.011062 1.025171 1.038722 1.049731 1.060323 1.076522 1.086810 1.102109 1.112535 1.124929 1.151201 1.152138 1.159436 1.169542 1.191694 1.203301 1.209949 1.250889 1.297378 1.325223 1.361746 1.372017 1.385450 1.476060 1.540700 1.708673 22.317345 22.371580 22.536493 22.557601 22.568083 22.605422 22.607879 22.634931 22.648330 22.650400 22.692476 22.733884 22.740103 22.817568 31.541933 41.572691 29.117246 22.046417 15.957859 15.957086 15.957124 15.957908 15.955285 15.953919 15.955398 15.955988 15.953401 15.954538 15.955956 15.956051 15.954068 15.955614 2.416207 2.074503 1.503849 1.496490 1.523064 1.524188 1.594304 1.459322 1.383032 1.500975 1.534523 1.608689 1.389376 1.515754 1.484460 1.274226 1.339233 1.120502 1.326293 1.241604 1.156638 0.923937 1.121207 0.903543 1.409399 1.233461 0.996854 1.487240 1.100800 1.235874 1.208809 1.343811 1.363632 1.450571 1.281256 1.355832 1.398509 1.409379 1.430506 1.435805 1.206436 2.305150 1.602164 1.709776 1.404362 1.529391 1.902664 1.451456 1.063128 1.109746 1.131360 1.251014 1.250147 1.660312 1.039718 1.097233 1.091272 1.132607 1.107962 1.013736 1.012949 1.017520 1.084759 1.142665 1.137492 1.219777 1.707975 1.311208 1.492608 1.095667 1.031447 1.080784 1.426807 1.211921 1.386794 1.436258 1.238261 1.318630 1.247562 1.419111 1.809413 1.579182 1.587283 1.719249 1.589943 1.818555 1.665614 1.425302 1.270898 1.469606 1.560758 2.002516 1.351147 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13251 0.85920 0.96975 0.87088 1.30229 1.02815 1.05014 0.44739 0.30202 0.31953 1.15920 0.83104 0.81711 0.73871 0.95749 1.10335 1.01131 0.11087 0.32206 0.17890 1.17439 0.81408 0.76156 0.33340 0.80706 0.90490 0.85486 -0.11248 -0.09537 0.13417 1.17440 0.81389 0.75305 0.41926 0.90682 0.86671 0.80442 -0.09653 -0.08993 0.09237 1.17439 0.81395 0.75334 0.41010 0.89638 0.87575 0.81023 -0.07616 -0.09271 0.09180 1.17433 0.81395 0.74544 0.56729 0.91460 0.88298 0.83555 0.13353 0.24804 0.27953 1.17436 0.81403 0.75274 0.55286 0.94208 0.87225 0.80816 0.07582 0.15287 0.20414 1.17440 0.81401 0.75174 0.55372 0.91893 0.88487 0.80786 0.09626 0.18960 0.24195 1.17420 0.81429 0.72291 0.73439 0.91236 0.90141 0.91539 0.21028 0.20763 0.22646 1.17455 0.81401 0.78906 0.26618 0.88095 0.80715 0.79185 0.10993 0.09959 0.09911 1.17420 0.81430 0.72255 0.73207 0.88262 0.92655 0.92017 0.16653 0.24457 0.23228 1.17424 0.81435 0.73272 0.73174 0.96741 0.89849 0.82422 0.24349 0.17147 0.13853 1.17435 0.81401 0.74750 0.54112 0.89517 0.89980 0.83180 0.05361 0.20621 0.28371 1.17455 0.81401 0.76548 0.39548 0.91625 0.87830 0.71705 -0.06259 -0.16054 0.13537 1.17422 0.81431 0.72572 0.73010 0.89482 0.90967 0.92113 0.18358 0.21128 0.22456 1.17419 0.81430 0.72466 0.73260 0.94742 0.87648 0.91091 0.23795 0.15879 0.20156 0.51948 0.23833 0.50654 0.19006 0.51707 0.25522 0.50823 0.26569 0.51263 0.26140 0.50821 0.26719 0.50834 0.26830 0.50838 0.26939 0.51197 0.25720 0.51241 0.22085 0.51152 0.26126 0.51097 0.23245 0.51682 0.24166 0.51168 0.25898 0.50580 0.26493 0.50644 0.26574 0.50460 0.21428 0.50356 0.26350 0.50851 0.28939 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 O N 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 H H H -0.281859 -0.230036 0.423408 0.355536 0.342935 -0.595229 -0.349323 -0.433329 -0.819320 0.167605 -0.815828 -0.696662 -0.447294 0.426627 -0.789390 -0.778861 0.242185 0.303395 0.227707 0.226078 0.225974 0.224597 0.223358 0.222228 0.230823 0.266740 0.227217 0.256588 0.241526 0.229342 0.229271 0.227821 0.281117 0.232942 0.202109 0.00000 -3.49858936e-01 9.26061437e-01 1.02840703e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8893 2.3538 2.6139 3.6282 -74.8460 -93.0849 -99.3218 -2.3746 -2.0248 3.5430 14.2382 -4.0007 -10.2375 -2.3746 -2.0248 3.5430 -38.4445 -54.3811 55.1812 1.7507 -12.7022 5.5414 0.6302 -16.9409 18.0925 6.0326 -5830.2902 -735.1082 -516.3092 -26.5338 -104.8485 -48.6076 -170.1241 -147.0435 -189.5782 -1175.0907 -1145.6422 -205.3902 -48.9985 -67.7839 -17.8528 0 -673.9571192 9.412E-9 2.538E-5 10.585771,-2.9744134,-7.6113576,-1.76543,-1.5053986,2.6341372 C01 [X(C14H19N1O1)] -0.3498589 0.9260614 1.028407 @ -0.000023612 0.000015587 -0.000002917 -0.000052474 0.000010448 -0.000031530 0.000047719 -0.000041077 -0.000019786 -0.000011112 0.000016847 0.000008252 -0.000023441 -0.000025359 -0.000002844 0.000036950 0.000015696 -0.000010832 -0.000037969 0.000013339 0.000027771 0.000029269 -0.000001191 -0.000000449 0.000005150 -0.000008086 -0.000007449 0.000107393 -0.000009187 0.000019278 0.000003511 -0.000005221 -0.000002056 -0.000018201 -0.000024671 0.000019488 -0.000117243 -0.000027852 -0.000012116 0.000060619 0.000023407 0.000050554 -0.000035113 0.000014435 0.000041871 -0.000024911 -0.000039605 0.000049359 -0.000018217 -0.000001907 -0.000006872 0.000005341 -0.000002604 -0.000001101 -0.000000481 -0.000000863 0.000000844 -0.000002402 -0.000000838 -0.000002133 0.000001684 -0.000003437 -0.000003314 0.000000587 -0.000002166 -0.000006339 0.000000124 -0.000008183 -0.000001880 -0.000004280 -0.000001306 -0.000001190 -0.000001650 -0.000002836 0.000000885 -0.000018334 0.000015912 -0.000024183 -0.000008534 0.000002837 -0.000004091 0.000008620 0.000008183 -0.000007681 0.000056233 0.000037957 0.000007038 0.000010558 -0.000003234 -0.000007065 0.000005189 0.000011688 -0.000010718 0.000009184 -0.000005987 -0.000021696 -0.000003856 0.000012187 -0.000014606 0.000013857 -0.000005994 -0.000012881 -0.000000159 0.000023081 -0.000009609 198.15589999999992 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227698 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1101.inp" -scrdir="/scratch/" chk=000227698-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227698 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 16 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000196 0.000049 0.156712 0.029281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.7601264254 198 460 198 59 59 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 35 35 35 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359213 0.000000 2.904689 1.443648 0.000000 5.266149 3.782135 2.483362 0.000000 5.215484 4.316886 2.874351 1.426688 0.000000 4.283824 2.468177 1.423840 1.413216 2.453401 0.000000 2.803201 2.518358 1.421110 2.846965 2.478930 2.440337 0.000000 4.130996 3.790436 2.445688 2.435410 1.414654 2.786937 1.410189 0.000000 6.696731 5.003178 3.864852 1.519396 2.559762 2.538497 4.366132 3.839561 0.000000 1.275701 1.418501 2.518969 4.971301 5.262416 3.755623 3.043556 4.436914 6.278008 0.000000 6.608684 5.834925 4.392276 2.565939 1.518070 3.854431 3.863730 2.550569 2.987142 6.751886 0.000000 3.682286 1.482276 2.494327 4.247109 5.125490 2.855053 3.790859 4.904927 5.139596 2.508947 6.602007 0.000000 2.423969 2.467089 3.818220 6.180023 6.643575 4.853822 4.523014 5.906797 7.349738 1.493249 8.147918 2.825082 0.000000 2.998970 3.736449 5.036001 7.461432 7.807303 6.167790 5.530915 6.929914 8.682714 2.545484 9.292332 4.098696 1.371328 0.000000 4.484831 4.945832 6.319268 8.661059 9.139743 7.311773 6.956688 8.350600 9.770019 3.919589 10.638898 4.974720 2.501826 1.518153 0.000000 2.958011 4.446856 5.540194 8.014700 8.105682 6.843907 5.668552 7.024787 9.367793 3.105127 9.524110 5.108505 2.560338 1.514178 2.559244 0.000000 4.823143 2.687235 2.188283 2.153262 3.432233 1.094910 3.438805 3.881324 2.702080 4.040617 4.717117 2.512777 4.854419 6.216459 7.185098 7.101125 0.000000 2.131905 2.760423 2.176457 3.935759 3.461789 3.431023 1.088893 2.179107 5.454900 2.768545 4.729434 4.162366 4.242547 5.032706 6.523485 4.917374 4.346303 0.000000 4.554334 4.672849 3.431190 3.430001 2.169157 3.883884 2.159407 1.096980 4.724387 5.105838 2.744085 5.876331 6.596631 7.489402 8.958579 7.379712 4.978279 2.490157 0.000000 7.200002 5.699031 4.523469 2.183392 2.879252 3.280994 4.884243 4.203434 1.107165 6.875481 2.945008 5.953047 7.955164 9.279558 10.359837 9.953729 3.476197 5.950292 4.971010 0.000000 6.887451 4.942795 4.058122 2.180605 3.479600 2.634873 4.867486 4.615898 1.103549 6.276843 4.080059 4.783379 7.167110 8.530575 9.487865 9.371436 2.329612 5.935887 5.591772 1.785900 0.000000 7.385725 5.690994 4.524132 2.183872 2.889067 3.278444 4.892121 4.216447 1.107347 6.997136 2.956748 5.769799 8.108659 9.421623 10.541693 10.042875 3.482071 5.963836 4.986826 1.775193 1.785816 0.000000 7.140397 6.334073 4.917867 2.895779 2.185444 4.226634 4.524965 3.291886 2.951750 7.249815 1.107564 7.064032 8.589193 9.769321 11.060827 10.085459 4.965226 5.414575 3.520707 2.499625 4.015404 3.073399 0.000000 7.319323 6.326311 4.915987 2.899909 2.186341 4.228764 4.522576 3.291636 2.966561 7.361610 1.107694 6.915035 8.730436 9.901472 11.230650 10.166555 4.978648 5.416093 3.519094 3.080099 4.032867 2.525768 1.776128 0.000000 6.725881 6.314886 4.887958 3.479063 2.173815 4.627181 4.055045 2.645497 4.078228 7.064161 1.103306 7.240880 8.517669 9.564474 10.973202 9.627179 5.585204 4.726353 2.373593 4.007815 5.162763 4.024074 1.785248 1.785572 0.000000 3.835963 2.123349 3.374530 5.297591 6.095535 3.919079 4.517080 5.736700 6.207733 2.621197 7.581307 1.099842 2.464584 3.526588 4.256571 4.586309 3.598935 4.674956 6.633967 7.045154 5.832074 6.784459 8.098709 7.876889 8.160797 0.000000 4.290310 2.168081 3.015555 4.397659 5.451596 3.032434 4.401359 5.413154 5.069089 3.094007 6.883928 1.108068 3.166584 4.471137 5.132714 5.667217 2.376510 4.870880 6.437024 5.777633 4.540555 5.818383 7.185145 7.225730 7.614752 1.795255 0.000000 4.381251 2.115945 2.602229 3.871083 4.817707 2.624704 3.861890 4.776851 4.635129 3.346122 6.215406 1.102451 3.845702 5.064544 5.961385 5.955358 2.248401 4.389173 5.771806 5.575266 4.269498 5.097716 6.746001 6.363100 6.910877 1.779274 1.794119 0.000000 3.332301 2.677890 4.051835 6.193545 6.871328 4.811915 5.019011 6.338925 7.190344 2.220040 8.377166 2.539750 1.097413 2.114191 2.654565 3.526857 4.570904 4.947912 7.145383 7.789988 6.851502 7.991251 8.733777 8.916048 8.870544 2.185316 2.534323 3.621384 0.000000 4.909403 4.907406 6.303216 8.497957 9.133192 7.117608 7.131225 8.495985 9.476809 4.118348 10.638013 4.686839 2.628618 2.191198 1.103369 3.518551 6.835261 6.857561 9.207764 10.054423 9.083552 10.280267 10.991217 11.200157 11.074082 3.999782 4.632432 5.690297 2.305858 0.000000 4.921134 5.712765 7.013273 9.348533 9.754567 8.041066 7.542174 8.910773 10.482708 4.566413 11.226322 5.895264 3.252859 2.169517 1.107943 2.802322 7.962565 7.037772 9.450533 10.993776 10.236988 11.303221 11.600166 11.892174 11.507312 5.268859 5.988644 6.921263 3.461795 1.792492 0.000000 5.133298 5.544850 6.944851 9.314695 9.789253 7.952531 7.566393 8.975541 10.427602 4.576129 11.294900 5.448563 3.220979 2.172904 1.107930 2.849519 7.815525 7.094884 9.564586 11.092765 10.132196 11.128909 11.789695 11.822846 11.616987 4.571816 5.718536 6.331251 3.406944 1.793138 1.773822 0.000000 2.297241 4.008914 4.921693 7.371783 7.331571 6.295409 4.859034 6.176764 8.786472 2.723439 8.709005 4.869154 2.734251 2.184080 3.503932 1.098817 6.691598 4.022786 6.458209 9.388858 8.893361 9.396323 9.336567 9.335195 8.747834 4.475482 5.574602 5.594923 3.815540 4.353962 3.856828 3.778607 0.000000 3.276122 5.069856 6.055963 8.474743 8.485784 7.364935 6.069012 7.363989 9.842454 3.658315 9.857325 5.864811 3.178513 2.156797 2.943544 1.108387 7.666717 5.267278 7.638223 10.328223 9.888516 10.577282 10.348775 10.589421 9.900974 5.454114 6.314268 6.769820 4.089167 3.903341 2.765045 3.401410 1.771314 0.000000 3.959608 5.282196 6.423276 8.905887 9.009308 7.713552 6.564738 7.920448 10.247447 4.031798 10.427826 5.772650 3.357124 2.163558 2.705158 1.107123 7.930045 5.796323 8.253053 10.890943 10.221532 10.871719 11.041386 11.015537 10.519571 5.089423 6.375737 6.556139 4.214936 3.761182 2.936397 2.556139 1.812838 1.780401 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,11,9,12,8,7,13,6,14,5,4,3,10,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35O1NC3C3C3C3C3C3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3s4;s3;s5s7;s4;s1s2;s5;s2;s10;s13;s14;s14;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4495003 0.2188015 0.1940495 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= 9045 NPrTT= 45543 LenC2= 7982 LenP2D= 25821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.570777345871 -673.498066135428 0.072711210442 -673.766814781628 -0.268748646199 -673.831328228764 -0.064513447137 -673.950063283496 -0.118735054732 -673.955449469560 -0.005386186064 -673.956759533540 -0.001310063979 -673.957012637913 -0.000253104373 -673.957027552836 -0.000014914923 -673.957029529709 -0.000001976873 -673.957142925418 -0.000113395710 -673.957143142521 -0.000000217103 -673.957143094329 0.000000048192 -673.957143256997 -0.000000162667 -673.957143265343 -0.000000008346 -673.957143266020 -0.000000000677 -673.957143266047 -0.000000000027 -673.957143266068 -0.000000000021 -673.957143266 18 6.704304302914e+02 -3.648851376821e+03 1.263703676838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025033. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 5.55D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 1.15D+02 2.59D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.59D-01 5.07D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 5.60D-05 6.05D-04. 57 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.81D-09 7.08D-06. 5 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 3.60D-13 5.98D-08. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 4.08D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.169 5.331 161.546 -1.446 -2.338 91.640 446.095 24.947 324.203 -4.821 -2.132 147.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.800S Sun Jan 7 13:50:18 2018 -18.72309 -14.03736 -9.99446 -9.93871 -9.93296 -9.92979 -9.90609 -9.90105 -9.90061 -9.89768 -9.89460 -9.88986 -9.88908 -9.88583 -9.88388 -9.88244 -0.93551 -0.85535 -0.76866 -0.74135 -0.69858 -0.68331 -0.65047 -0.64207 -0.62614 -0.62236 -0.59725 -0.55014 -0.53067 -0.49567 -0.46214 -0.44923 -0.43895 -0.42085 -0.40574 -0.40311 -0.39703 -0.38827 -0.38320 -0.37890 -0.36278 -0.35338 -0.34840 -0.34601 -0.34277 -0.33764 -0.33531 -0.33244 -0.32916 -0.31784 -0.31017 -0.30069 -0.29751 -0.28591 -0.23841 -0.22190 -0.20823 -0.18890 -0.17801 -0.06595 -0.02260 -0.01646 0.03740 0.07413 0.08420 0.09229 0.09665 0.10233 0.10836 0.11290 0.12057 0.12516 0.13387 0.13629 0.14094 0.14857 0.15122 0.15595 0.15946 0.16525 0.17536 0.18129 0.18424 0.18661 0.19238 0.20378 0.20789 0.21029 0.21390 0.22288 0.23291 0.24264 0.24672 0.25493 0.26102 0.26209 0.27581 0.28394 0.28708 0.28864 0.30602 0.30916 0.31702 0.32302 0.33108 0.33378 0.34934 0.35739 0.36432 0.36793 0.37074 0.37664 0.37861 0.39184 0.39616 0.40627 0.40920 0.41526 0.42698 0.42776 0.43690 0.45074 0.45970 0.46897 0.48013 0.49056 0.50498 0.50740 0.52618 0.53051 0.54912 0.55926 0.57648 0.58118 0.62504 0.64546 0.65470 0.66479 0.67253 0.69780 0.72811 0.75173 0.76402 0.81665 0.82359 0.85486 0.87155 0.88144 0.90097 0.91891 0.93624 0.95258 0.96803 0.98379 0.98687 1.00971 1.01108 1.02517 1.03874 1.04974 1.06035 1.07654 1.08681 1.10215 1.11255 1.12493 1.15120 1.15214 1.15945 1.16954 1.19169 1.20334 1.20996 1.25090 1.29738 1.32520 1.36177 1.37201 1.38546 1.47605 1.54072 1.70868 22.31734 22.37158 22.53650 22.55760 22.56808 22.60542 22.60788 22.63493 22.64833 22.65040 22.69247 22.73388 22.74010 22.81756 31.54194 41.57269 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 O N 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 H H H -0.281876 -0.229970 0.423268 0.355335 0.343017 -0.595276 -0.349168 -0.433318 -0.819312 0.167574 -0.815724 -0.696717 -0.447138 0.426566 -0.789457 -0.778743 0.242225 0.303426 0.227729 0.226090 0.225964 0.224612 0.223341 0.222213 0.230801 0.266730 0.227212 0.256607 0.241456 0.229348 0.229274 0.227833 0.281077 0.232922 0.202082 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 O N C C C C C C C C C C C C C C -0.281876 -0.229970 0.423268 0.355335 0.343017 -0.353051 -0.045742 -0.205589 -0.142646 0.167574 -0.139369 0.053832 -0.205682 0.426566 -0.103003 -0.062663 0.00000 -2.76681611e-01 1.37076087e+00 2.86430784e-01 2.84169040e+02 5.33102189e+00 1.61545716e+02 -1.44631976e+00 -2.33820098e+00 9.16397240e+01 -2.8270 -0.0008 -0.0007 0.0008 4.0018 9.9879 21.5842 32.5185 50.6483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0697 32.4640 50.2840 71.8334 88.7899 111.9406 120.4637 152.3771 165.7967 192.9725 198.2230 208.3015 219.7046 249.4689 270.0002 294.5598 325.9201 362.3413 381.5929 383.8575 420.9372 446.0541 460.9249 481.9773 519.6148 563.2190 585.3524 629.3074 693.2632 712.5233 723.0375 748.4741 833.0327 835.9676 864.8794 869.3216 875.8518 939.7403 956.1898 964.3439 986.3491 994.1691 1004.3059 1029.1863 1052.5851 1054.5149 1084.3419 1097.9515 1110.5985 1118.8635 1133.2641 1185.5087 1199.3879 1228.6530 1256.0547 1295.1274 1308.2536 1368.3580 1374.0857 1392.0174 1394.1959 1400.1838 1405.0814 1415.0268 1439.5262 1443.0303 1455.0507 1462.5141 1467.5422 1469.0312 1471.0936 1475.0561 1478.6024 1490.8968 1492.1888 1502.0680 1551.9928 1578.3284 1623.3183 1656.4815 2964.1113 2964.6315 2967.6822 2968.0136 2972.9017 3034.6429 3037.7968 3041.0354 3043.2099 3067.5379 3078.4699 3081.9291 3084.6154 3107.2330 3117.5461 3122.7162 3126.8535 3140.6771 3215.5057 3.1432 3.9786 1.6688 3.1121 2.0980 1.3096 1.6700 1.0964 1.4178 2.6942 2.2372 2.4602 2.3529 1.8106 3.2742 2.6547 3.9422 3.1327 4.0526 3.2746 2.5674 2.8096 3.3224 2.5089 3.8901 4.9657 3.5479 4.8815 3.5800 4.4605 2.9868 4.2459 2.9454 1.5005 1.5391 1.4813 4.2491 2.2688 1.4875 1.3485 1.2605 1.5959 1.5097 1.4401 1.6296 1.6419 1.7323 2.1049 1.4028 1.9143 2.1171 1.7118 2.4573 2.2781 3.9690 1.4950 3.3979 3.7462 1.8159 1.3482 1.2415 1.2523 1.3240 2.5472 1.1690 1.1009 1.0557 1.0467 1.0988 1.0580 1.1608 1.0487 1.1597 1.0883 1.0499 2.4854 6.7520 7.0784 6.3684 6.0797 1.0373 1.0380 1.0379 1.0428 1.0398 1.0970 1.0964 1.0969 1.0955 1.0926 1.0985 1.0975 1.0992 1.0934 1.0952 1.0908 1.0966 1.0901 1.0936 0.0008 0.0025 0.0025 0.0095 0.0097 0.0097 0.0143 0.0150 0.0230 0.0591 0.0518 0.0629 0.0669 0.0664 0.1406 0.1357 0.2467 0.2423 0.3477 0.2843 0.2680 0.3294 0.4159 0.3434 0.6188 0.9281 0.7162 1.1390 1.0137 1.3342 0.9200 1.4014 1.2043 0.6178 0.6783 0.6595 1.9205 1.1805 0.8013 0.7389 0.7225 0.9294 0.8972 0.8988 1.0637 1.0757 1.2001 1.4950 1.0194 1.4119 1.6019 1.4175 2.0827 2.0262 3.6894 1.4775 3.4265 4.1327 2.0201 1.5392 1.4218 1.4465 1.5401 3.0050 1.4273 1.3507 1.3169 1.3191 1.3943 1.3452 1.4800 1.3444 1.4938 1.4253 1.3773 3.3039 9.5821 10.3891 9.8875 9.8290 5.3697 5.3749 5.3858 5.4122 5.4145 5.9520 5.9614 5.9768 5.9774 6.0573 6.1338 6.1417 6.1622 6.2198 6.2718 6.2668 6.3171 6.3350 6.6620 0.4628 3.9154 0.7631 1.0515 0.4327 0.1231 0.9910 1.5204 1.3180 1.8260 1.9370 0.4079 1.0758 1.7639 0.7867 0.7155 7.7108 2.7712 3.6516 1.0901 1.2353 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