Gaussian 09 GINC-KIMIK2029 CBGUSER 000210595 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23990.inp" -scrdir="/scratch/" chk=000210595.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 000210595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 12 11 12 32 5 6 7 9 8 17 18 11 19 20 12 21 22 10 23 24 25 26 27 13 28 29 14 30 31 15 33 34 16 35 36 37 38 39 1.2123 1.2123 1.4247 1.4253 1.0312 1.5494 1.5512 1.5466 1.5341 1.5338 1.1088 1.1077 1.5046 1.1122 1.1117 1.5043 1.1119 1.113 1.5353 1.1072 1.108 1.0962 1.0968 1.0963 1.5347 1.1073 1.1072 1.5345 1.1072 1.1072 1.5353 1.107 1.107 1.527 1.1077 1.1077 1.0959 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 11 12 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 11 11 19 4 4 4 12 12 21 5 5 5 10 10 23 4 4 4 25 25 26 8 8 8 13 13 28 1 1 3 2 2 3 10 10 10 14 14 30 13 13 13 15 15 33 14 14 14 16 16 35 15 15 15 37 37 38 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 32 32 6 7 9 7 9 9 8 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 3 6 6 3 7 7 14 30 31 30 31 31 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 125.2967 117.3389 117.3215 107.8225 110.0537 110.7662 108.3241 109.5488 110.2569 114.1346 108.8843 109.7068 109.0998 109.2214 105.4288 114.2051 110.2109 110.5774 108.5285 108.1207 104.7395 114.3925 110.3917 110.119 108.3859 108.5016 104.5665 111.1655 110.3069 110.0632 109.618 109.6597 105.8906 111.6654 111.7032 112.3173 106.9219 107.0371 106.8661 111.3365 109.987 110.0293 109.7819 109.7894 105.7666 118.3091 124.8017 116.8734 118.1968 124.8073 116.9827 111.3937 109.9327 109.9465 109.8155 109.8151 105.7848 111.4657 110.0087 110.0059 109.743 109.7459 105.7111 111.6914 109.8866 109.8853 109.6927 109.6912 105.825 111.6533 111.6511 111.1708 107.3777 107.3786 107.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 32 32 11 11 32 32 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 2 7 2 7 8 17 18 8 17 18 8 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 10 23 24 10 23 24 10 23 24 1 3 1 3 1 3 2 3 2 3 2 3 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 177.7524 -3.6206 0.2088 178.8358 -178.1054 3.1504 -0.5614 -179.3057 179.0246 -58.8199 56.09 61.0609 -176.7836 -61.8737 -61.1204 61.035 175.945 -171.4986 66.0383 -49.2902 -52.4271 -174.8902 69.7813 67.8797 -54.5834 -169.9118 169.6619 47.1109 -67.8456 52.0086 -70.5424 174.5011 -67.8557 169.5933 54.6368 -56.7261 62.9568 -176.9813 62.09 -178.2272 -58.1653 -178.7886 -59.1058 60.9562 178.7227 -59.4628 57.0218 56.6854 178.4999 -65.0154 -58.0792 63.7353 -179.7801 -151.9508 29.5212 -28.5741 152.898 84.5058 -94.0221 152.6304 -28.7175 -83.7353 94.9168 29.2628 -152.0851 179.8139 -58.2682 57.8573 57.5992 179.5171 -64.3574 -58.2503 63.6677 179.7931 179.9732 58.0116 -58.0562 57.9364 -64.0252 179.907 -57.9314 -179.893 64.0393 179.9724 58.0018 -58.0554 -57.9981 -179.9687 63.9741 57.9258 -64.0448 179.898 179.9968 58.0225 -58.0316 -57.8791 -179.8535 64.0924 57.8745 -64.0999 179.846 -60.1016 60.1192 -179.9941 61.9843 -177.795 -57.9083 177.8152 -61.964 57.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 10153 NPrTT= 50491 LenC2= 8631 LenP2D= 27756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.27D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00297 0.00299 0.00308 0.00309 0.00317 0.00368 0.00409 0.00578 0.00678 0.00996 0.01143 0.01361 0.02677 0.03227 0.03367 0.03408 0.03417 0.03431 0.03483 0.03536 0.03739 0.04539 0.04765 0.04769 0.04771 0.04776 0.04805 0.04829 0.04891 0.05000 0.05397 0.05452 0.05485 0.05524 0.05558 0.07345 0.08289 0.08393 0.08413 0.08433 0.08436 0.08861 0.09041 0.09836 0.09871 0.10957 0.12133 0.12249 0.12269 0.12283 0.12289 0.12658 0.13576 0.15804 0.15823 0.15988 0.15996 0.16000 0.16001 0.16023 0.16050 0.19061 0.20380 0.21810 0.21904 0.21910 0.21921 0.22436 0.23397 0.24989 0.25839 0.26847 0.26983 0.28553 0.28880 0.28941 0.28978 0.29001 0.29212 0.29678 0.30770 0.31557 0.31638 0.32319 0.32375 0.32416 0.32465 0.32754 0.32843 0.32847 0.32847 0.32889 0.32893 0.32895 0.32902 0.32916 0.32921 0.33030 0.33704 0.34029 0.34102 0.34134 0.34136 0.34165 0.34626 0.36203 0.41282 0.42710 0.82638 0.98877 RFO step: Lambda=-3.22020325D-08. 1 2 0.00075926 0.00000029 0.00000018 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.37969 2.38000 2.67056 2.67051 1.94278 2.94715 2.94197 2.94003 2.93258 2.92054 2.09823 2.10033 2.87683 2.08614 2.09824 2.87974 2.09854 2.08390 2.92226 2.09538 2.09387 2.08952 2.08634 2.08906 2.91994 2.09809 2.09818 2.92040 2.09796 2.09799 2.92118 2.09809 2.09822 2.91783 2.09617 2.09610 2.09098 2.09088 2.08910 2.22544 2.02944 2.02801 1.87973 1.92436 1.93415 1.88151 1.91570 1.92703 2.03680 1.88557 1.89130 1.89536 1.89288 1.85368 2.00025 1.94386 1.91298 1.86912 1.87024 1.86082 1.99943 1.91354 1.95243 1.87006 1.86065 1.86078 1.95629 1.92273 1.92285 1.89914 1.89942 1.86070 1.92881 1.94173 1.95261 1.88412 1.87927 1.87442 1.97814 1.90697 1.90775 1.90645 1.90667 1.85373 2.09634 2.16778 2.01880 2.09497 2.16302 2.02502 1.97615 1.90798 1.90782 1.90666 1.90705 1.85422 1.97831 1.90825 1.90855 1.90565 1.90522 1.85372 1.97153 1.90516 1.90530 1.91163 1.91212 1.85442 1.93711 1.93729 1.94663 1.87781 1.88097 1.88123 3.11617 -0.04935 0.00165 3.11931 -3.12413 0.03685 -0.00959 -3.13179 3.12280 -1.02015 0.98121 1.07413 -3.06881 -1.06745 -1.06478 1.07546 3.07682 -2.99180 1.16623 -0.88867 -0.91553 -3.04069 1.18760 1.18415 -0.94100 -2.99590 2.94840 0.84564 -1.21482 0.90084 -1.20192 3.02080 -1.19169 2.98873 0.92827 -0.96250 1.13030 -3.05635 1.11151 -3.07888 -0.98234 -3.09986 -1.00707 1.08947 3.13835 -1.02748 1.02055 1.00320 3.12055 -1.11460 -1.00408 1.11328 -3.12187 -2.65200 0.51462 -0.48655 2.68007 1.50458 -1.61199 2.67218 -0.48964 -1.48434 1.63703 0.50266 -2.65917 3.14030 -1.01256 1.00912 1.00942 3.13975 -1.12175 -1.01167 1.11866 3.14034 3.13899 1.00902 -1.01384 1.00837 -1.12159 3.13872 -1.01242 3.14080 1.11793 3.14022 1.00988 -1.01295 -1.01226 3.14058 1.11775 1.00944 -1.12090 3.13945 3.14002 1.00886 -1.01128 -1.01138 3.14065 1.12051 1.00815 -1.12300 3.14005 -1.04565 1.04178 3.13988 1.08187 -3.11388 -1.01578 3.10947 -1.08628 1.01182 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00027 -0.00029 0.00007 0.00010 0.00010 0.00014 0.00017 0.00016 0.00021 0.00023 0.00023 0.00056 -0.00015 0.00055 -0.00016 0.00052 -0.00019 0.00024 -0.00006 0.00039 0.00010 0.00030 0.00000 0.00014 0.00015 0.00017 0.00011 0.00011 0.00014 0.00011 0.00011 0.00014 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 -0.00008 -0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00016 -0.00016 -0.00016 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00012 -0.00008 -0.00011 -0.00012 -0.00008 -0.00010 -0.00013 -0.00009 -0.00011 -0.00005 -0.00004 0.00007 0.00004 0.00003 0.00006 -0.00004 -0.00001 -0.00009 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00000 0.00004 0.00005 0.00005 0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00005 0.00005 0.00004 0.00000 0.00000 0.00000 0.00005 0.00018 0.00009 -0.00010 -0.00015 -0.00008 0.00005 -0.00004 0.00009 -0.00012 0.00002 0.00000 0.00008 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00005 -0.00013 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00006 0.00010 -0.00002 -0.00005 0.00011 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00032 0.00039 -0.00053 0.00018 -0.00062 -0.00017 -0.00041 0.00004 0.00104 0.00088 0.00091 0.00103 0.00087 0.00090 0.00094 0.00078 0.00081 -0.00017 -0.00021 -0.00017 0.00002 -0.00002 0.00002 -0.00022 -0.00026 -0.00022 0.00031 0.00021 0.00020 0.00020 0.00010 0.00009 0.00050 0.00039 0.00038 -0.00029 -0.00029 -0.00031 -0.00027 -0.00027 -0.00029 -0.00054 -0.00053 -0.00055 -0.00035 -0.00038 -0.00034 -0.00023 -0.00026 -0.00022 -0.00018 -0.00020 -0.00016 0.00048 -0.00026 0.00052 -0.00022 0.00050 -0.00024 0.00031 -0.00016 0.00039 -0.00008 0.00034 -0.00013 0.00003 0.00004 0.00007 0.00003 0.00005 0.00008 0.00002 0.00003 0.00006 0.00010 0.00010 0.00007 0.00008 0.00008 0.00005 0.00005 0.00005 0.00002 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00009 -0.00007 -0.00009 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00005 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00004 2.37964 2.37996 2.67063 2.67055 1.94281 2.94721 2.94192 2.94001 2.93249 2.92054 2.09824 2.10036 2.87687 2.08617 2.09823 2.87974 2.09856 2.08389 2.92220 2.09539 2.09391 2.08957 2.08639 2.08913 2.91993 2.09811 2.09819 2.92039 2.09798 2.09801 2.92116 2.09811 2.09825 2.91780 2.09619 2.09612 2.09103 2.09093 2.08914 2.22545 2.02944 2.02802 1.87978 1.92455 1.93424 1.88141 1.91554 1.92695 2.03685 1.88553 1.89139 1.89524 1.89290 1.85368 2.00033 1.94385 1.91293 1.86911 1.87023 1.86082 1.99947 1.91356 1.95246 1.87011 1.86052 1.86077 1.95629 1.92274 1.92284 1.89911 1.89941 1.86073 1.92882 1.94172 1.95261 1.88412 1.87928 1.87441 1.97811 1.90699 1.90773 1.90647 1.90666 1.85376 2.09628 2.16788 2.01878 2.09492 2.16313 2.02494 1.97614 1.90798 1.90781 1.90666 1.90703 1.85425 1.97830 1.90824 1.90854 1.90565 1.90523 1.85375 1.97151 1.90515 1.90529 1.91163 1.91212 1.85443 1.93711 1.93729 1.94660 1.87783 1.88097 1.88123 3.11585 -0.04896 0.00111 3.11949 -3.12475 0.03668 -0.01000 -3.13175 3.12384 -1.01926 0.98212 1.07516 -3.06794 -1.06656 -1.06384 1.07624 3.07762 -2.99197 1.16602 -0.88883 -0.91551 -3.04071 1.18762 1.18393 -0.94127 -2.99612 2.94871 0.84585 -1.21462 0.90104 -1.20182 3.02090 -1.19120 2.98913 0.92866 -0.96279 1.13000 -3.05666 1.11124 -3.07915 -0.98263 -3.10039 -1.00760 1.08892 3.13800 -1.02786 1.02021 1.00296 3.12029 -1.11482 -1.00425 1.11308 -3.12204 -2.65152 0.51436 -0.48603 2.67985 1.50508 -1.61222 2.67249 -0.48980 -1.48394 1.63695 0.50300 -2.65930 3.14033 -1.01252 1.00919 1.00946 3.13980 -1.12168 -1.01165 1.11869 3.14040 3.13909 1.00912 -1.01378 1.00846 -1.12151 3.13878 -1.01237 3.14085 1.11795 3.14010 1.00978 -1.01308 -1.01238 3.14048 1.11763 1.00935 -1.12098 3.13935 3.14000 1.00884 -1.01130 -1.01142 3.14061 1.12047 1.00815 -1.12301 3.14004 -1.04571 1.04175 3.13984 1.08180 -3.11392 -1.01583 3.10942 -1.08630 1.01179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.003472 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.711681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 12 11 12 32 5 6 7 9 8 17 18 11 19 20 12 21 22 10 23 24 25 26 27 13 28 29 14 30 31 15 33 34 16 35 36 37 38 39 1.2593 1.2594 1.4132 1.4132 1.0281 1.5596 1.5568 1.5558 1.5519 1.5455 1.1103 1.1114 1.5224 1.1039 1.1103 1.5239 1.1105 1.1028 1.5464 1.1088 1.108 1.1057 1.104 1.1055 1.5452 1.1103 1.1103 1.5454 1.1102 1.1102 1.5458 1.1103 1.1103 1.544 1.1092 1.1092 1.1065 1.1064 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 11 12 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 11 11 19 4 4 4 12 12 21 5 5 5 10 10 23 4 4 4 25 25 26 8 8 8 13 13 28 1 1 3 2 2 3 10 10 10 14 14 30 13 13 13 15 15 33 14 14 14 16 16 35 15 15 15 37 37 38 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 32 32 6 7 9 7 9 9 8 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 3 6 6 3 7 7 14 30 31 30 31 31 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 127.5086 116.2783 116.1965 107.7007 110.2579 110.8188 107.8027 109.7613 110.4107 116.7002 108.0352 108.3635 108.5962 108.4543 106.208 114.606 111.3747 109.6059 107.093 107.1569 106.6173 114.5591 109.638 111.8658 107.1467 106.6071 106.615 112.087 110.1643 110.1711 108.8125 108.8286 106.6104 110.5127 111.2528 111.8761 107.9519 107.6742 107.3964 113.3393 109.2613 109.3059 109.2315 109.2442 106.2111 120.1113 124.2044 115.6688 120.0329 123.9318 116.0252 113.2249 109.3193 109.3101 109.2435 109.2658 106.2388 113.3491 109.3344 109.3517 109.1857 109.1611 106.2105 112.9602 109.1574 109.1654 109.528 109.5565 106.2506 110.988 110.9984 111.5337 107.5905 107.7715 107.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 32 32 11 11 32 32 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 2 7 2 7 8 17 18 8 17 18 8 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 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179.8772 179.9097 57.8034 -57.9419 -57.9478 179.9459 64.2007 57.7629 -64.3434 179.9113 -59.9115 59.6896 179.9021 61.9866 -178.4123 -58.1998 178.1597 -62.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85923 0.97316 0.83390 1.16899 1.23891 1.00321 0.26874 0.35303 0.35109 1.13244 0.85923 0.97332 0.83336 1.31159 1.09735 1.00210 0.40879 0.21371 0.34991 1.15927 0.83096 0.83668 0.72498 0.98528 0.97631 1.13564 0.19471 0.05833 0.47849 1.17435 0.81399 0.72165 0.49861 0.86875 0.84218 0.86611 0.00124 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AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630666 0.000000 2.317005 2.316214 0.000000 3.738414 3.740203 2.868920 0.000000 4.960662 4.998647 4.336671 1.559565 0.000000 2.461441 4.202954 2.485663 1.556823 2.516419 0.000000 4.211461 2.459904 2.491805 1.555795 2.555970 2.515007 0.000000 6.335191 5.445776 5.366747 2.643245 1.545483 3.954617 3.148836 0.000000 4.090500 4.118236 3.346263 1.551857 2.561417 2.542763 2.552013 3.152768 0.000000 7.521592 6.889939 6.759651 3.997888 2.564591 5.072077 4.555997 1.546391 4.560667 0.000000 1.259279 3.650072 1.413199 2.591314 3.910434 1.522354 2.953089 5.213846 3.146030 6.468452 0.000000 3.650522 1.259444 1.413174 2.591053 3.935787 2.944453 1.523891 4.629622 3.162168 6.069918 2.534991 0.000000 8.884544 7.687684 7.910770 5.224745 3.953838 6.463303 5.563215 2.583047 5.567644 1.545165 7.781910 7.048399 0.000000 10.099361 9.142125 9.279770 6.552889 5.145033 7.648364 6.960578 3.965266 6.964041 2.580531 9.046975 8.470287 1.545412 0.000000 11.448386 10.095300 10.474184 7.807064 6.497068 9.013371 8.083125 5.165964 8.087137 3.964770 10.357060 9.554336 2.582920 1.545821 0.000000 12.673424 11.531422 11.822739 9.118568 7.720954 10.221891 9.455717 6.506362 9.458479 5.156527 11.622035 10.950581 3.961059 2.576006 1.544048 0.000000 5.036509 5.877169 4.890910 2.176540 1.110336 2.706336 3.504600 2.171594 2.790927 2.773956 4.180498 4.741985 4.220138 5.237304 6.650484 7.771564 0.000000 5.107875 5.189740 4.522652 2.181681 1.111446 2.692880 2.784320 2.170555 3.511178 2.772539 4.083669 4.140042 4.217603 5.236200 6.648080 7.770662 1.776819 0.000000 2.604204 5.198185 3.345023 2.212499 2.825423 1.103940 3.494218 4.286156 2.755135 5.244791 2.127010 3.949347 6.678968 7.769950 9.174355 10.317045 2.556179 3.127481 0.000000 2.933652 4.558997 2.986796 2.194680 2.668174 1.110342 2.813190 4.147525 3.503194 5.057158 2.132530 3.350030 6.507588 7.573766 8.990174 10.117037 2.933315 2.366970 1.775561 0.000000 4.588354 2.924211 3.004082 2.194309 2.701970 2.820824 1.110500 3.328972 3.509722 4.497023 3.374804 2.133844 5.546855 6.824411 7.987761 9.283359 3.716759 2.471347 3.848247 2.665033 0.000000 5.195717 2.595298 3.339787 2.216866 2.902904 3.496012 1.102752 2.922934 2.769018 4.366045 3.949272 2.121059 5.100189 6.572364 7.539333 8.978986 3.906738 3.281242 4.373190 3.847285 1.774711 0.000000 6.586845 4.898964 5.257038 2.904126 2.190769 4.298112 2.816306 1.108828 3.533704 2.174098 5.379061 4.279150 2.803543 4.245733 5.276572 6.679644 3.096402 2.534116 4.862768 4.418122 2.882005 2.330164 0.000000 6.533132 5.622850 5.578258 2.900945 2.190259 4.307753 3.530723 1.108031 2.819378 2.173718 5.454295 4.864849 2.804496 4.244826 5.277158 6.678525 2.535892 3.095404 4.517699 4.746976 4.002352 3.150565 1.777544 0.000000 4.304291 5.181986 4.121750 2.198514 2.773109 2.820188 3.517941 3.431997 1.105727 4.607944 3.583438 4.167851 5.666139 6.941948 8.109711 9.402280 2.545477 3.775701 2.581543 3.785490 4.358549 3.790059 4.092952 2.996005 0.000000 5.125963 4.251711 4.060725 2.206643 2.861187 3.515277 2.793683 2.869856 1.104045 4.305387 4.121861 3.531790 5.042202 6.509264 7.480865 8.916005 3.229207 3.874174 3.800054 4.366390 3.771529 2.555445 3.117951 2.266425 1.787198 0.000000 3.614826 3.721604 2.824806 2.215577 3.535263 2.780498 2.841699 4.193959 1.105483 5.641692 2.804774 2.876148 6.618439 8.042326 9.130516 10.526005 3.781528 4.367037 3.041779 3.834361 3.884043 3.129818 4.431892 3.856721 1.785204 1.780680 0.000000 7.551008 7.537279 7.109573 4.263268 2.788928 5.152106 5.136815 2.180995 4.679742 1.110262 6.615951 6.606006 2.179533 2.807126 4.250947 5.271080 2.535966 3.095782 5.087532 5.186754 5.161132 5.080873 3.090989 2.528231 4.461114 4.548607 5.783035 0.000000 7.596232 7.014783 6.860190 4.264810 2.788076 5.142688 4.675077 2.181606 5.141362 1.110307 6.553087 6.187802 2.179731 2.809161 4.251571 5.273346 3.094220 2.533007 5.394370 4.886028 4.350654 4.618367 2.530297 3.090882 5.259923 5.027581 6.181171 1.775883 0.000000 9.023396 7.807965 8.050978 5.357085 4.247542 6.683050 5.783771 2.811569 5.382513 2.180617 7.941483 7.199841 1.110190 2.179851 2.811867 4.250020 4.420208 4.760642 6.828646 6.903626 5.971904 5.229131 3.127607 2.576399 5.411187 4.720937 6.405714 2.536278 3.095817 0.000000 9.062680 7.307378 7.833590 5.359973 4.248014 6.677010 5.379961 2.813593 5.790380 2.180511 7.890730 6.820400 1.110206 2.180153 2.810961 4.250514 4.763061 4.415967 7.061175 6.681492 5.288908 4.783552 2.577209 3.132404 6.088202 5.186422 6.769506 3.095591 2.534935 1.776068 0.000000 2.505725 2.503022 1.028078 3.877813 5.362318 3.413404 3.417892 6.363499 4.181842 7.775589 2.083398 2.082482 8.896472 10.283667 11.452246 12.817522 5.891663 5.538225 4.167630 3.876141 3.892536 4.158094 6.209558 6.528043 4.929521 4.857122 3.471957 8.130259 7.876669 9.009605 8.783502 0.000000 10.155136 9.238074 9.354022 6.719526 5.260190 7.695455 7.040203 4.254102 7.357815 2.809487 9.107973 8.556314 2.181081 1.110259 2.179511 2.802451 5.413309 5.113616 7.871355 7.460643 6.730045 6.744075 4.440123 4.780467 7.390756 7.008576 8.430023 3.129783 2.580701 3.096088 2.536976 10.361130 0.000000 10.121701 9.639414 9.537923 6.718493 5.261384 7.702343 7.354279 4.253795 7.042316 2.811167 9.153440 8.862541 2.181360 1.110332 2.179246 2.800637 5.116184 5.415837 7.665308 7.662034 7.280060 7.067595 4.781207 4.436746 6.845045 6.672052 8.141671 2.580305 3.135281 2.535703 3.096528 10.554532 1.775895 0.000000 11.554467 10.184306 10.578007 7.893983 6.677758 9.170182 8.233796 5.281527 7.958739 4.250760 10.475314 9.663893 2.808722 2.178393 1.109248 2.181637 6.777549 7.003019 9.282169 9.278801 8.285827 7.624289 5.452817 5.157299 7.931985 7.265994 8.975397 4.443034 4.784204 2.580911 3.130916 11.537848 3.093414 2.533498 0.000000 11.585262 9.807639 10.414411 7.896508 6.678212 9.165841 7.956572 5.283391 8.240814 4.250784 10.437228 9.385986 2.809917 2.178469 1.109210 2.181976 7.005557 6.773373 9.454214 9.114604 7.809036 7.327650 5.158435 5.457374 8.408713 7.577917 9.239450 4.783651 4.441651 3.134490 2.581233 11.363176 2.532955 3.093293 1.774655 0.000000 12.731440 11.962626 12.063898 9.276489 7.838927 10.302824 9.785313 6.723041 9.551497 5.315573 11.744623 11.292211 4.283904 2.843870 2.198248 1.106500 7.731514 7.934315 10.279476 10.225067 9.660500 9.380811 7.066499 6.835876 9.366750 9.067874 10.636649 5.195651 5.495740 4.471921 4.814924 13.072861 3.166735 2.615350 2.546980 3.108381 0.000000 12.757896 11.641107 11.918668 9.277345 7.837702 10.297227 9.550793 6.723378 9.788273 5.313967 11.708935 11.052976 4.283830 2.842276 2.198338 1.106445 7.931489 7.729179 10.434159 10.073407 9.251049 9.139279 6.839716 7.065654 9.775064 9.320651 10.860913 5.489541 5.196280 4.814444 4.474535 12.916929 2.615582 3.161542 3.108239 2.549169 1.785651 0.000000 13.612251 12.241755 12.668301 9.998905 8.654260 11.167645 10.265893 7.361982 10.269470 6.096960 12.535809 11.735435 4.780970 3.539459 2.204380 1.105504 8.744850 8.742829 11.289542 11.096515 10.121131 9.708956 7.458511 7.458627 10.242997 9.649480 11.314568 6.261755 6.262783 4.939257 4.938564 13.647061 3.818334 3.817718 2.530339 2.529335 1.786954 1.787080 0.000000 1.3563836 0.1422207 0.1342074 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= 197 197 197 197 197 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 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= 10153 NPrTT= 50491 LenC2= 8565 LenP2D= 27494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.29D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.978387176137 -712.923421623316 0.054965552822 -713.321807222777 -0.398385599462 -713.349285506087 -0.027478283309 -713.427393990726 -0.078108484639 -713.467224433328 -0.039830442602 -713.470066534315 -0.002842100986 -713.470076495630 -0.000009961315 -713.470083438068 -0.000006942438 -713.470255082989 -0.000171644921 -713.470255382181 -0.000000299192 -713.470255269852 0.000000112329 -713.470255491651 -0.000000221800 -713.470255496990 -0.000000005339 -713.470255497386 -0.000000000396 -713.470255497464 -0.000000000078 -713.470255497460 0.000000000004 -713.470255497 17 7.104345659461e+02 -3.850069873659e+03 1.331554142323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58152566e+00 -4.60451965e-01 1.10531036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 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 1 1 1 1 0.054176864 -0.048509643 -0.003667597 0.013603136 0.071073299 -0.006572795 -0.018454991 -0.005940017 0.001952795 0.001185261 -0.005381486 0.008737620 0.001654446 0.000160449 -0.002637825 -0.010524270 -0.006465343 0.000641271 -0.015221736 0.000647322 0.000368714 0.000185989 -0.003176875 0.001111415 -0.000088579 0.001302634 -0.005706799 0.001288349 0.004904400 -0.003427025 -0.029871040 0.044063036 0.002080672 0.003730716 -0.053718119 0.004501431 -0.000749257 -0.004846564 0.003351740 -0.000687479 0.004923938 -0.003264168 -0.001046355 -0.000123654 0.000213239 -0.005843293 0.002488616 -0.001191932 0.000160251 -0.000506623 -0.001652118 0.000876488 0.001668871 0.002103133 0.003369205 0.004472720 0.000288224 0.000424343 0.002972728 -0.000404720 0.002487091 -0.001801718 -0.000175616 0.007527108 -0.001420250 0.001168659 -0.001328208 0.000200983 0.001611962 -0.001821029 -0.001210653 0.000555443 -0.001301733 -0.006523893 -0.000476961 -0.002564130 0.003790385 -0.001405694 0.005829182 0.001746378 -0.001207403 0.000081737 -0.001037586 -0.001638628 0.000289841 0.001106234 0.001733979 -0.000083418 -0.001140697 -0.001573026 0.000201174 0.001019535 0.001647083 -0.003909638 -0.001266110 0.000394475 0.000205803 0.001175675 0.001835534 -0.000147813 -0.001269031 -0.001776834 0.000798210 -0.000825527 -0.000953290 0.000939152 0.000470189 0.001006251 -0.000141251 -0.006341715 -0.002599356 0.000597892 0.000030382 0.006808726 -0.005828020 0.003287731 -0.001780579 0.071073299 0.012348983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.480901740275 -713.480923767679 -0.000022027403 -713.480921469300 0.000002298379 -713.480923986672 -0.000002517372 -713.480924070346 -0.000000083674 -713.480924072873 -0.000000002527 -713.480924073014 -0.000000000141 -713.480924073022 -0.000000000007 -713.480924073024 -0.000000000003 -713.480924073 9 7.098038186222e+02 -3.823618214225e+03 1.318663215526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.761844 -18.761671 -14.055697 -10.028599 -10.028580 -9.942247 -9.923739 -9.923393 -9.908211 -9.900786 -9.898332 -9.896538 -9.892452 -9.890847 -9.889923 -9.881587 -0.982835 -0.965876 -0.863269 -0.778748 -0.732916 -0.705929 -0.684679 -0.668742 -0.649209 -0.615516 -0.591147 -0.571302 -0.537074 -0.524052 -0.515461 -0.504925 -0.455858 -0.448265 -0.434909 -0.421676 -0.416988 -0.407042 -0.402475 -0.387437 -0.381477 -0.372301 -0.369393 -0.365574 -0.361081 -0.357982 -0.341119 -0.334632 -0.332356 -0.321383 -0.313684 -0.309768 -0.307775 -0.297067 -0.292538 -0.284951 -0.283925 -0.276934 -0.269756 -0.253822 -0.234325 -0.216685 -0.080497 -0.022175 0.053605 0.071094 0.076744 0.084266 0.087965 0.091259 0.099122 0.105553 0.108870 0.115254 0.121191 0.125980 0.131336 0.133006 0.137227 0.142907 0.147016 0.151308 0.156472 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22.537266 22.573044 22.611478 22.634739 22.639259 22.645255 22.662141 22.674565 22.685752 22.697058 31.453012 41.532039 41.537699 29.117149 29.117145 22.043330 15.957276 15.957562 15.960189 15.954735 15.954886 15.957226 15.957554 15.956038 15.957994 15.958093 15.958956 15.958229 15.957707 2.409289 2.626729 2.255864 1.374395 1.327637 1.356353 1.643829 1.400799 1.384147 1.394970 1.814831 1.459873 1.486693 1.260072 1.221463 1.344028 1.225108 1.250371 0.910373 1.032317 1.116562 1.129571 1.618417 1.688348 1.109762 1.867067 1.408740 1.277528 1.351154 1.252374 1.167397 1.217332 1.105574 1.597332 1.353387 1.321515 1.252372 1.180529 1.273745 1.057929 1.180333 1.017984 1.541599 2.184719 2.293239 2.434191 2.176929 2.124631 1.256778 1.046410 1.193169 0.959980 1.139690 1.023704 1.198719 1.190539 1.177098 1.244779 0.952279 1.875210 1.101986 1.267983 1.372110 1.149160 1.287679 1.278579 1.192088 1.467325 1.234900 0.979519 0.855997 1.249744 1.299881 1.213586 1.183235 1.821426 1.358163 1.241764 1.477411 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105.845056 105.843008 7.098038186222D+02 PT1668.700S 2017-11-21T00:12:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H -0.182694 -0.181788 -0.380653 0.388849 -0.481594 -0.552053 -0.558029 -0.413822 -0.776351 -0.390741 0.119272 0.116800 -0.385870 -0.360969 -0.360361 -0.709392 0.214022 0.206902 0.251885 0.249755 0.250131 0.256729 0.214910 0.213559 0.223627 0.227281 0.236571 0.199423 0.197777 0.196684 0.196959 0.345555 0.193043 0.193002 0.197433 0.197666 0.213377 0.213460 0.219644 0.00000 -9.94225 -9.92374 -9.92339 -9.90821 -9.90079 -9.89833 -9.89654 -9.89245 -9.89085 -9.88992 -9.88159 -0.98284 -0.96588 -0.86327 -0.77875 -0.73292 -0.70593 -0.68468 -0.66874 -0.64921 -0.61552 -0.59115 -0.57130 -0.53707 -0.52405 -0.51546 -0.50492 -0.45586 -0.44827 -0.43491 -0.42168 -0.41699 -0.40704 -0.40247 -0.38744 -0.38148 -0.37230 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1.03256 1.04694 1.07332 1.07596 1.08408 1.09395 1.11541 1.12449 1.13007 1.13883 1.14853 1.18446 1.18919 1.19296 1.20784 1.22678 1.25988 1.29008 1.31134 1.33973 1.36846 1.38615 1.44876 1.55505 1.65893 1.68691 22.38152 22.44727 22.49887 22.53727 22.57304 22.61148 22.63474 22.63926 22.64525 22.66214 22.67457 22.68575 22.69706 31.45301 41.53204 41.53770 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 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 -18.76184 -18.76167 -14.05570 -10.02860 -10.02858 -9.94225 -9.92374 -9.92339 -9.90821 -9.90079 -9.89833 -9.89654 -9.89245 -9.89085 -9.88992 -9.88159 -0.98284 -0.96588 -0.86327 -0.77875 -0.73292 -0.70593 -0.68468 -0.66874 -0.64921 -0.61552 -0.59115 -0.57130 -0.53707 -0.52405 -0.51546 -0.50492 -0.45586 -0.44827 -0.43491 -0.42168 -0.41699 -0.40704 -0.40247 -0.38744 -0.38148 -0.37230 -0.36939 -0.36557 -0.36108 -0.35798 -0.34112 -0.33463 -0.33236 -0.32138 -0.31368 -0.30977 -0.30777 -0.29707 -0.29254 -0.28495 -0.28393 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13254 0.85915 0.97718 0.85695 1.16097 1.20912 1.00072 0.29510 0.35812 0.36367 1.13254 0.85915 0.97723 0.85632 1.30736 1.06382 0.99973 0.42064 0.23391 0.36324 1.15925 0.83098 0.83755 0.71361 0.99668 0.97948 1.13083 0.19174 0.03840 0.46883 1.17439 0.81399 0.72055 0.51743 0.86304 0.83715 0.86074 0.00642 -0.05971 -0.10116 1.17432 0.81411 0.72112 0.66347 0.85369 0.89444 0.90119 0.03893 0.18336 0.21485 1.17425 0.81410 0.72422 0.66257 0.84906 0.91977 0.92004 0.05694 0.18964 0.22939 1.17424 0.81412 0.72430 0.66709 0.86310 0.90508 0.92342 0.12896 0.10797 0.23965 1.17428 0.81418 0.72102 0.63422 0.85892 0.89232 0.90829 0.05362 0.16240 0.19200 1.17423 0.81427 0.72121 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H -0.213518 -0.213928 -0.347348 0.367160 -0.459486 -0.539989 -0.547931 -0.411251 -0.756935 -0.375978 0.120048 0.120693 -0.377218 -0.353530 -0.357234 -0.695773 0.210742 0.198384 0.256371 0.248038 0.246433 0.261626 0.210484 0.210659 0.218494 0.225453 0.230383 0.193863 0.192536 0.191230 0.191558 0.350425 0.188764 0.188637 0.195550 0.195887 0.209906 0.210017 0.216776 0.00000 -1.62452390e+00 -4.31952673e-01 6.96367060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1291 -1.0979 0.1770 4.2763 -121.0414 -113.8489 -96.7225 1.0964 0.1686 0.9827 -10.5038 -3.3113 13.8151 1.0964 0.1686 0.9827 -28.3746 -19.9575 5.9893 -43.1519 41.1146 -6.7420 26.4502 3.6547 -2.2590 -0.1398 -9968.6942 -948.9842 -351.7157 255.2520 20.6656 -80.1356 11.7099 24.6278 1.7246 -1992.0658 -1613.0758 -196.7628 23.5158 2.4423 0.2369 0 -713.4809241 4.069E-9 1.315E-5 -7.8093493,-2.4618405,10.2711898,0.815154,0.1253193,0.7306051 C01 [X(C13H23N1O2)] -1.6245239 -0.4319527 0.0696367 @ -0.000008947 0.000020610 -0.000020773 0.000016272 -0.000025575 0.000021980 0.000000342 0.000004542 -0.000011100 -0.000036629 -0.000006295 -0.000005354 -0.000000569 -0.000000447 0.000004435 -0.000006544 0.000019531 -0.000028805 0.000024807 -0.000033524 0.000001191 -0.000015829 -0.000010390 0.000009924 0.000008871 0.000000552 0.000041009 0.000007859 0.000007424 -0.000009504 0.000010665 -0.000049259 0.000034912 -0.000018897 0.000027268 -0.000038020 0.000000595 -0.000001054 0.000004243 -0.000003435 0.000010754 -0.000002439 -0.000001744 0.000001404 0.000008758 0.000015948 0.000009530 -0.000001263 -0.000006758 0.000001349 -0.000005472 -0.000008431 -0.000004380 0.000007296 -0.000000119 -0.000011241 -0.000009462 -0.000002309 0.000000356 -0.000007832 -0.000002890 -0.000006161 0.000007682 0.000020507 0.000001001 0.000004021 -0.000004116 -0.000004728 0.000006812 0.000000186 0.000001801 -0.000014481 -0.000004578 -0.000013859 -0.000007765 -0.000013101 0.000012413 -0.000004395 0.000018959 0.000008244 -0.000009266 -0.000002093 -0.000003913 -0.000004214 0.000002113 0.000001560 0.000002981 -0.000000481 0.000002999 -0.000005370 0.000001803 0.000007873 0.000008451 0.000014290 -0.000003870 -0.000001976 0.000001247 0.000003141 0.000008625 -0.000001393 -0.000001227 -0.000005021 0.000001011 0.000007448 -0.000001812 0.000002292 0.000009269 0.000008065 -0.000002304 -0.000005271 -0.000004557 0.000000816 0.000004801 0.000018226 -0.000007414 0.000017324 0.000000272 202.1445999999999 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000210595 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31179.inp" -scrdir="/scratch/" chk=000210595-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 000210595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000045 0.000017 0.028662 0.009468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.715858e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.6702412933 206 476 206 62 62 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 0 202.1445999999999 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630666 0.000000 2.317005 2.316214 0.000000 3.738414 3.740203 2.868920 0.000000 4.960662 4.998646 4.336671 1.559565 0.000000 2.461441 4.202955 2.485663 1.556823 2.516419 0.000000 4.211461 2.459903 2.491806 1.555796 2.555970 2.515008 0.000000 6.335190 5.445776 5.366747 2.643245 1.545482 3.954617 3.148836 0.000000 4.090500 4.118236 3.346264 1.551856 2.561417 2.542763 2.552013 3.152768 0.000000 7.521592 6.889939 6.759652 3.997888 2.564592 5.072077 4.555997 1.546392 4.560667 0.000000 1.259279 3.650071 1.413199 2.591313 3.910434 1.522354 2.953089 5.213846 3.146029 6.468452 0.000000 3.650522 1.259445 1.413174 2.591053 3.935786 2.944453 1.523891 4.629621 3.162167 6.069918 2.534990 0.000000 8.884544 7.687684 7.910770 5.224746 3.953839 6.463304 5.563215 2.583047 5.567644 1.545165 7.781910 7.048399 0.000000 10.099361 9.142125 9.279770 6.552889 5.145032 7.648364 6.960577 3.965266 6.964040 2.580530 9.046974 8.470286 1.545411 0.000000 11.448386 10.095300 10.474185 7.807065 6.497069 9.013371 8.083126 5.165965 8.087137 3.964769 10.357060 9.554336 2.582920 1.545821 0.000000 12.673424 11.531422 11.822739 9.118568 7.720955 10.221892 9.455718 6.506362 9.458479 5.156527 11.622036 10.950581 3.961059 2.576007 1.544048 0.000000 5.036509 5.877169 4.890910 2.176540 1.110337 2.706336 3.504600 2.171594 2.790926 2.773957 4.180497 4.741985 4.220138 5.237304 6.650485 7.771565 0.000000 5.107875 5.189740 4.522653 2.181681 1.111446 2.692881 2.784320 2.170555 3.511178 2.772539 4.083668 4.140042 4.217604 5.236200 6.648080 7.770662 1.776818 0.000000 2.604204 5.198186 3.345024 2.212499 2.825423 1.103940 3.494219 4.286157 2.755135 5.244792 2.127009 3.949347 6.678969 7.769950 9.174355 10.317046 2.556179 3.127481 0.000000 2.933651 4.558997 2.986796 2.194680 2.668174 1.110341 2.813190 4.147525 3.503193 5.057158 2.132530 3.350030 6.507588 7.573766 8.990174 10.117037 2.933314 2.366970 1.775561 0.000000 4.588353 2.924211 3.004082 2.194309 2.701970 2.820824 1.110500 3.328971 3.509721 4.497023 3.374803 2.133844 5.546855 6.824410 7.987761 9.283359 3.716759 2.471347 3.848247 2.665033 0.000000 5.195718 2.595298 3.339788 2.216867 2.902904 3.496013 1.102752 2.922933 2.769017 4.366045 3.949272 2.121059 5.100189 6.572364 7.539333 8.978986 3.906738 3.281243 4.373191 3.847285 1.774712 0.000000 6.586845 4.898963 5.257038 2.904126 2.190768 4.298112 2.816306 1.108827 3.533703 2.174098 5.379060 4.279150 2.803543 4.245732 5.276572 6.679645 3.096402 2.534116 4.862768 4.418121 2.882005 2.330164 0.000000 6.533132 5.622850 5.578259 2.900945 2.190258 4.307754 3.530723 1.108030 2.819378 2.173718 5.454295 4.864849 2.804496 4.244826 5.277157 6.678525 2.535891 3.095403 4.517700 4.746976 4.002352 3.150566 1.777543 0.000000 4.304290 5.181987 4.121751 2.198514 2.773109 2.820188 3.517942 3.431997 1.105728 4.607945 3.583438 4.167851 5.666139 6.941948 8.109712 9.402281 2.545476 3.775701 2.581543 3.785490 4.358549 3.790060 4.092952 2.996005 0.000000 5.125964 4.251711 4.060726 2.206644 2.861187 3.515278 2.793684 2.869856 1.104045 4.305387 4.121861 3.531790 5.042202 6.509263 7.480865 8.916005 3.229208 3.874174 3.800054 4.366390 3.771529 2.555445 3.117951 2.266425 1.787198 0.000000 3.614826 3.721605 2.824806 2.215578 3.535262 2.780499 2.841700 4.193959 1.105483 5.641692 2.804773 2.876147 6.618440 8.042326 9.130517 10.526006 3.781528 4.367037 3.041779 3.834361 3.884042 3.129819 4.431892 3.856722 1.785205 1.780680 0.000000 7.551007 7.537279 7.109573 4.263268 2.788928 5.152106 5.136815 2.180996 4.679742 1.110262 6.615951 6.606006 2.179534 2.807127 4.250947 5.271080 2.535966 3.095782 5.087532 5.186754 5.161132 5.080873 3.090990 2.528231 4.461114 4.548607 5.783035 0.000000 7.596232 7.014783 6.860190 4.264811 2.788076 5.142688 4.675077 2.181606 5.141361 1.110307 6.553086 6.187801 2.179731 2.809160 4.251570 5.273346 3.094221 2.533007 5.394370 4.886028 4.350654 4.618367 2.530297 3.090881 5.259923 5.027581 6.181171 1.775883 0.000000 9.023396 7.807964 8.050979 5.357085 4.247542 6.683050 5.783771 2.811569 5.382512 2.180617 7.941482 7.199841 1.110190 2.179852 2.811867 4.250021 4.420208 4.760642 6.828646 6.903626 5.971904 5.229131 3.127607 2.576398 5.411188 4.720937 6.405714 2.536279 3.095817 0.000000 9.062680 7.307377 7.833590 5.359974 4.248014 6.677010 5.379961 2.813593 5.790380 2.180511 7.890729 6.820399 1.110206 2.180153 2.810962 4.250514 4.763061 4.415967 7.061175 6.681492 5.288908 4.783552 2.577209 3.132404 6.088202 5.186422 6.769506 3.095592 2.534935 1.776068 0.000000 2.505725 2.503022 1.028077 3.877813 5.362319 3.413404 3.417892 6.363499 4.181842 7.775590 2.083398 2.082482 8.896473 10.283667 11.452247 12.817523 5.891664 5.538225 4.167630 3.876141 3.892536 4.158095 6.209558 6.528044 4.929522 4.857123 3.471958 8.130259 7.876669 9.009606 8.783502 0.000000 10.155136 9.238074 9.354023 6.719527 5.260190 7.695456 7.040203 4.254102 7.357815 2.809487 9.107973 8.556314 2.181081 1.110258 2.179511 2.802451 5.413309 5.113616 7.871355 7.460644 6.730045 6.744075 4.440124 4.780467 7.390757 7.008576 8.430023 3.129783 2.580701 3.096089 2.536977 10.361131 0.000000 10.121701 9.639414 9.537924 6.718493 5.261385 7.702343 7.354279 4.253795 7.042316 2.811167 9.153440 8.862541 2.181360 1.110333 2.179246 2.800638 5.116184 5.415837 7.665308 7.662034 7.280060 7.067595 4.781208 4.436746 6.845045 6.672053 8.141672 2.580305 3.135281 2.535703 3.096529 10.554533 1.775894 0.000000 11.554466 10.184305 10.578007 7.893982 6.677757 9.170181 8.233796 5.281527 7.958739 4.250759 10.475313 9.663893 2.808722 2.178393 1.109248 2.181637 6.777548 7.003019 9.282169 9.278800 8.285827 7.624288 5.452817 5.157299 7.931985 7.265993 8.975397 4.443034 4.784203 2.580910 3.130916 11.537849 3.093413 2.533498 0.000000 11.585261 9.807638 10.414411 7.896508 6.678212 9.165841 7.956572 5.283391 8.240813 4.250783 10.437227 9.385985 2.809916 2.178469 1.109210 2.181976 7.005557 6.773372 9.454214 9.114604 7.809036 7.327649 5.158435 5.457373 8.408713 7.577916 9.239450 4.783651 4.441650 3.134489 2.581233 11.363176 2.532955 3.093292 1.774654 0.000000 12.731440 11.962626 12.063899 9.276490 7.838927 10.302824 9.785313 6.723042 9.551497 5.315573 11.744623 11.292211 4.283904 2.843871 2.198248 1.106501 7.731515 7.934315 10.279477 10.225068 9.660501 9.380812 7.066500 6.835875 9.366750 9.067874 10.636650 5.195651 5.495740 4.471921 4.814924 13.072862 3.166735 2.615350 2.546980 3.108381 0.000000 12.757896 11.641107 11.918669 9.277345 7.837702 10.297227 9.550793 6.723378 9.788272 5.313967 11.708935 11.052976 4.283830 2.842276 2.198338 1.106445 7.931489 7.729179 10.434159 10.073407 9.251049 9.139279 6.839716 7.065653 9.775064 9.320651 10.860914 5.489541 5.196279 4.814444 4.474535 12.916930 2.615582 3.161542 3.108239 2.549169 1.785651 0.000000 13.612251 12.241755 12.668301 9.998905 8.654260 11.167646 10.265893 7.361983 10.269470 6.096960 12.535809 11.735435 4.780969 3.539459 2.204379 1.105504 8.744850 8.742829 11.289542 11.096515 10.121131 9.708956 7.458511 7.458626 10.242997 9.649479 11.314569 6.261755 6.262783 4.939257 4.938564 13.647061 3.818333 3.817718 2.530339 2.529335 1.786954 1.787080 0.000000 C13H23NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,9,15,14,13,10,8,5,6,7,11,12,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s8;s1s3s6;s2s3s7;s10;s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s3;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3563836 0.1422207 0.1342074 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= 10153 NPrTT= 50491 LenC2= 8565 LenP2D= 27494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.29D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.992562827737 -712.854939984361 0.137622843376 -713.310325456528 -0.455385472167 -713.409952436202 -0.099626979674 -713.432310164401 -0.022357728200 -713.478692309208 -0.046382144806 -713.480729713566 -0.002037404359 -713.480746440188 -0.000016726622 -713.480754085898 -0.000007645710 -713.480924439231 -0.000170353333 -713.480924733703 -0.000000294472 -713.480924615895 0.000000117808 -713.480924779587 -0.000000163692 -713.480924784985 -0.000000005398 -713.480924785355 -0.000000000370 -713.480924785381 -0.000000000026 -713.480924785366 0.000000000015 -713.480924785 17 7.098037914604e+02 -3.823618136406e+03 1.318663178867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749348. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 2.24D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 7.43D+01 1.61D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.59D-01 4.40D-02. 117 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 7.70D-05 9.73D-04. 52 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.14D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 8.52D-13 1.53D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 3.41D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.123 4.928 150.420 -1.524 1.785 115.719 245.345 20.203 298.141 -3.981 2.320 197.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2266.300S 2017-11-21T00:27:18.000+01:00 -18.76185 -18.76167 -14.05570 -10.02860 -10.02858 -9.94225 -9.92374 -9.92339 -9.90821 -9.90079 -9.89833 -9.89654 -9.89245 -9.89085 -9.88992 -9.88159 -0.98284 -0.96588 -0.86327 -0.77875 -0.73292 -0.70593 -0.68468 -0.66874 -0.64921 -0.61552 -0.59115 -0.57130 -0.53707 -0.52405 -0.51546 -0.50492 -0.45586 -0.44827 -0.43491 -0.42168 -0.41699 -0.40704 -0.40248 -0.38744 -0.38148 -0.37230 -0.36939 -0.36557 -0.36108 -0.35798 -0.34112 -0.33463 -0.33236 -0.32138 -0.31368 -0.30977 -0.30778 -0.29707 -0.29254 -0.28495 -0.28393 -0.27693 -0.26976 -0.25382 -0.23432 -0.21669 -0.08050 -0.02218 0.05360 0.07109 0.07674 0.08427 0.08796 0.09126 0.09912 0.10555 0.10887 0.11525 0.12119 0.12598 0.13134 0.13300 0.13723 0.14291 0.14702 0.15131 0.15647 0.16551 0.16767 0.17325 0.17689 0.18352 0.18723 0.18913 0.19283 0.20026 0.20061 0.20697 0.20931 0.21849 0.22223 0.22803 0.23716 0.24747 0.24962 0.26125 0.27115 0.27615 0.27774 0.28809 0.29412 0.30073 0.30448 0.30880 0.31932 0.32150 0.33727 0.34455 0.34835 0.35581 0.36598 0.37868 0.38350 0.38721 0.39290 0.40335 0.41053 0.42245 0.43535 0.44328 0.45204 0.47001 0.47409 0.47913 0.48915 0.49985 0.50922 0.51428 0.53110 0.53852 0.54212 0.55509 0.56029 0.56157 0.60427 0.62829 0.69890 0.71051 0.73094 0.75360 0.78870 0.79043 0.79986 0.83097 0.84309 0.85257 0.86857 0.88554 0.89941 0.93043 0.94271 0.94409 0.96161 0.97377 0.97830 0.98347 1.00415 1.01859 1.03256 1.04694 1.07332 1.07595 1.08408 1.09395 1.11541 1.12449 1.13007 1.13883 1.14853 1.18446 1.18919 1.19296 1.20784 1.22678 1.25988 1.29007 1.31133 1.33974 1.36846 1.38615 1.44876 1.55505 1.65893 1.68691 22.38152 22.44727 22.49886 22.53727 22.57304 22.61148 22.63474 22.63926 22.64525 22.66214 22.67456 22.68575 22.69706 31.45301 41.53204 41.53770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H H H H -0.213511 -0.213928 -0.347331 0.367215 -0.459595 -0.540012 -0.547914 -0.411220 -0.756915 -0.375980 0.120038 0.120668 -0.377219 -0.353524 -0.357241 -0.695768 0.210760 0.198393 0.256368 0.248041 0.246429 0.261628 0.210479 0.210656 0.218494 0.225454 0.230385 0.193863 0.192536 0.191230 0.191558 0.350427 0.188763 0.188635 0.195550 0.195888 0.209905 0.210016 0.216775 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 O N C C C C C C C C C C C C C -0.213511 -0.213928 0.003096 0.367215 -0.050442 -0.035603 -0.039856 0.009915 -0.082581 0.010418 0.120038 0.120668 0.005570 0.023874 0.034198 -0.059072 0.00000 1.62452619e+00 -4.33970541e-01 -5.60988060e-02 1.89123124e+02 4.92772474e+00 1.50420462e+02 -1.52378191e+00 1.78516988e+00 1.15718672e+02 -7.1446 -2.8318 -0.0003 0.0002 0.0005 9.4916 27.4511 39.8967 47.0174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0209 39.8640 46.4190 75.2570 80.0541 96.7429 109.2727 126.6303 145.0242 148.1276 169.0099 177.8295 216.2809 233.7515 247.8099 307.4425 324.2530 339.2573 355.3035 398.0383 411.2749 447.5784 474.3107 515.0624 535.5062 558.7284 588.2232 625.2700 722.4206 730.7122 758.1218 793.3665 807.4699 820.5880 853.2796 888.5497 890.5433 899.3279 911.8763 920.9440 961.2430 976.2768 993.0194 1004.2162 1028.4584 1049.5195 1061.6171 1078.2850 1079.9560 1112.4885 1133.7860 1140.8585 1161.1342 1190.2979 1213.6384 1230.1476 1243.2232 1256.5199 1265.1014 1276.2900 1281.5866 1284.7991 1291.1172 1298.6945 1313.8287 1318.0876 1322.9501 1330.3539 1348.1301 1355.5523 1359.8922 1370.7068 1390.9276 1397.0458 1432.8814 1441.6876 1456.6124 1461.7525 1463.4587 1468.9727 1476.1927 1478.1683 1479.3811 1483.4344 1487.0070 1488.9926 1636.5271 1640.0901 2944.6813 2951.2557 2951.9339 2958.5971 2967.9756 2971.5635 2972.5578 2973.4444 2975.3200 2981.6212 2985.5449 2993.8377 2998.5560 3014.1146 3031.7862 3044.9701 3067.8161 3068.9480 3071.8572 3071.9403 3078.4338 3083.5351 3483.4129 4.2874 4.3603 1.6793 3.2414 3.2863 1.6993 3.9800 3.0644 3.5634 1.9075 2.8361 4.8861 1.8581 1.1151 1.3945 2.3833 2.3822 4.6576 3.3589 3.7329 2.4937 4.1746 3.1076 4.5480 2.6061 4.1360 3.3323 4.0710 1.0624 1.0926 1.1660 1.9386 1.6722 1.2742 4.6013 1.9163 1.7953 1.5990 1.9546 2.2141 1.9866 1.8684 1.3447 3.3358 2.9353 2.4457 1.6043 2.3294 2.2784 2.0808 1.8251 1.6118 1.8491 1.6764 1.4164 1.4401 1.6664 2.3942 1.4148 1.3360 1.5531 1.1270 1.2727 1.1366 2.1617 1.4890 1.9633 1.5978 1.4791 1.6697 1.5400 1.8440 1.2175 1.1987 1.0828 1.0797 1.0792 1.0716 1.0704 1.0774 1.0757 1.0425 1.0589 1.0781 1.0649 1.0892 10.0325 5.7073 1.0596 1.0589 1.0588 1.0590 1.0591 1.0619 1.0367 1.0638 1.0633 1.0403 1.0964 1.0971 1.1009 1.1033 1.1044 1.1044 1.0942 1.1007 1.0991 1.0991 1.0934 1.0977 1.0760 0.0018 0.0041 0.0021 0.0108 0.0124 0.0094 0.0280 0.0290 0.0442 0.0247 0.0477 0.0910 0.0512 0.0359 0.0505 0.1327 0.1476 0.3158 0.2498 0.3485 0.2485 0.4927 0.4119 0.7109 0.4403 0.7607 0.6793 0.9378 0.3267 0.3437 0.3948 0.7189 0.6424 0.5055 1.9739 0.8914 0.8389 0.7620 0.9576 1.1064 1.0815 1.0492 0.7813 1.9820 1.8293 1.5872 1.0653 1.5957 1.5657 1.5173 1.3823 1.2360 1.4688 1.3994 1.2292 1.2840 1.5175 2.2272 1.3342 1.2822 1.5030 1.0961 1.2500 1.1295 2.1985 1.5242 2.0245 1.6661 1.5838 1.8077 1.6780 2.0412 1.3878 1.3784 1.3098 1.3222 1.3491 1.3491 1.3507 1.3697 1.3811 1.3421 1.3655 1.3978 1.3873 1.4228 15.8310 9.0451 5.4135 5.4339 5.4358 5.4618 5.4965 5.5244 5.3969 5.5416 5.5458 5.4487 5.7579 5.7939 5.8319 5.9054 5.9812 6.0329 6.0675 6.1079 6.1106 6.1112 6.1053 6.1496 7.6925 0.7104 0.5596 0.0097 0.6723 0.1893 0.0479 2.9285 2.1517 3.3836 0.0783 0.7427 0.2434 0.2306 0.0016 0.1512 0.5626 1.6839 15.5296 1.5253 4.8420 3.5053 8.8795 2.1197 3.6393 3.5398 15.2275 5.9355 0.8200 13.4973 0.0547 3.1689 42.2748 63.7976 4.3276 5.8035 3.2580 1.3240 1.0848 5.7022 3.5982 1.8938 0.9048 0.8463 1.3036 5.0415 0.6901 3.1298 1.1223 0.7418 16.9367 11.8418 20.3453 9.5355 2.6408 13.3562 1.0897 2.3670 139.1462 3.2552 13.2900 84.3927 26.0142 6.7616 3.3039 56.0474 19.9430 58.0121 9.8887 1.5528 0.1411 3.2259 10.2644 11.2281 22.4262 4.2656 4.3055 2.3953 0.0532 0.1523 0.7776 2.2724 12.3074 4.5433 1.0829 5.0368 32.1027 177.5582 435.5104 16.9755 2.1091 0.7107 23.6358 56.8370 45.7419 34.6843 65.0153 26.9796 8.9402 0.7595 8.0435 4.9994 1.0857 10.7383 149.0198 5.7160 94.2836 52.9778 42.1675 1.9863 33.2346 36.8202 8 8 7 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 1 1 1 1 0.04 -0.07 0.15 -0.11 -0.03 0.04 -0.04 -0.05 0.08 0.01 0.05 -0.07 0.01 0.09 -0.14 0.01 0.01 -0.02 -0.06 0.04 -0.05 0.01 0.10 -0.15 0.09 0.04 -0.06 0.01 0.09 -0.15 0.01 -0.04 0.08 -0.07 -0.01 0.02 0.01 0.04 -0.08 0.02 -0.01 -0.01 0.03 -0.09 0.11 0.04 -0.15 0.20 0.04 0.09 -0.17 -0.03 0.12 -0.14 0.08 0.01 -0.03 -0.04 0.03 -0.03 -0.12 0.05 -0.06 -0.07 0.06 -0.08 0.01 0.10 -0.16 0.01 0.10 -0.15 0.15 0.05 -0.07 0.08 0.07 -0.09 0.09 0.00 -0.01 -0.03 0.07 -0.18 0.03 0.13 -0.15 -0.04 0.03 -0.08 0.07 0.05 -0.07 -0.04 -0.08 0.14 0.09 0.03 -0.01 -0.06 -0.03 -0.03 -0.06 -0.12 0.11 0.11 -0.07 0.13 -0.05 -0.16 0.19 0.12 -0.13 0.21 0.04 -0.20 0.28 -0.08 0.10 0.13 0.14 0.04 0.01 0.03 0.07 0.06 0.00 -0.07 -0.05 -0.03 -0.12 -0.08 -0.07 -0.02 -0.01 0.05 -0.06 -0.04 -0.01 -0.12 -0.13 0.04 -0.06 -0.04 0.00 -0.12 -0.09 -0.04 0.05 0.06 0.08 0.02 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