Gaussian 09 GINC-KIMIK2032 CBGUSER 000242761 EM64L-G09RevD.01 16-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20209.inp" -scrdir="/scratch/" chk=000242761.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 000242761 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 16 16 16 17 34 17 8 15 29 5 6 18 19 7 20 21 9 22 23 10 12 10 11 16 24 25 26 13 14 13 27 28 15 30 17 31 32 33 1.3884 0.9936 1.2078 1.3909 1.4172 1.0049 1.5372 1.5335 1.1078 1.1078 1.5048 1.109 1.1096 1.5353 1.107 1.1071 1.3821 1.4347 1.4158 1.4405 1.5269 1.1078 1.1078 1.0845 1.4153 1.4279 1.3756 1.0887 1.089 1.395 1.0752 1.4568 1.096 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 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 17 8 8 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 9 9 22 5 5 10 3 3 10 6 6 6 16 16 24 7 7 8 8 8 13 7 7 13 11 11 12 11 11 15 3 3 14 9 9 9 31 31 32 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 34 15 29 29 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 12 12 10 11 11 16 24 25 24 25 25 8 26 26 13 14 14 13 27 27 12 28 28 15 30 30 14 17 17 31 32 33 32 33 33 2 15 15 112.0808 107.9304 128.0865 123.9831 111.4063 109.6061 109.7409 110.1328 110.1054 105.6905 110.7047 109.8445 110.0316 110.8058 110.2378 105.0758 111.3605 110.0738 110.0649 109.7435 109.744 105.6991 120.3741 118.5127 121.1126 130.0662 107.9457 121.9881 111.6843 109.8885 109.8866 109.7074 109.7034 105.8013 117.4379 122.0365 120.5254 118.7593 107.442 133.7987 121.7017 118.0983 120.1999 119.0001 119.3693 121.6306 107.1238 126.5163 126.3599 109.5582 122.5767 127.8651 111.6587 111.1584 111.6631 107.3691 107.3814 107.3754 119.1903 110.444 130.3657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 15 15 29 29 8 8 29 29 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 10 10 3 3 11 11 3 3 10 10 6 6 6 24 24 24 25 25 25 8 8 14 14 8 8 13 13 7 7 27 27 11 11 30 30 3 3 14 14 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 2 15 10 11 10 11 14 17 14 17 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 16 24 25 16 24 25 16 24 25 8 26 8 26 13 27 13 27 7 26 7 26 13 14 13 14 31 32 33 31 32 33 31 32 33 12 28 12 28 15 30 15 30 11 28 11 28 3 17 3 17 1 2 1 2 0.0095 -179.9941 -179.9707 0.0007 0.0488 -179.9797 0.0073 -179.9931 179.9888 -0.0117 -179.5477 57.7615 -57.4465 58.3052 -64.3856 -179.5936 -57.3425 179.9667 64.7586 -179.9535 -58.0083 58.1068 -58.1111 63.8341 179.9492 58.052 179.9971 -63.8877 -97.4069 82.3147 24.7231 -155.5554 140.6127 -39.6658 179.9931 58.0035 -58.0238 57.8567 -64.1329 179.8399 -57.8816 -179.8712 64.1016 179.8854 0.0365 0.1711 -179.6777 -179.8828 0.0015 -0.1633 179.7209 179.9052 -0.2436 -0.0628 179.7884 179.966 -0.0082 -0.0598 179.966 60.0817 179.9574 -60.1559 -177.8245 -57.9488 61.9379 -62.0068 57.8689 177.7556 0.0726 -179.9299 -179.9615 0.036 0.0125 -179.9895 -179.9562 0.0418 0.0341 -179.9633 -179.8477 0.1548 -0.0123 179.9882 179.9897 -0.0098 0.0096 -179.9946 -179.991 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7791 LenP2D= 25309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00276 0.00291 0.00308 0.00399 0.01338 0.01472 0.01616 0.01695 0.01728 0.01787 0.01844 0.01906 0.01944 0.02008 0.02110 0.02124 0.02200 0.02338 0.03430 0.03456 0.03485 0.03930 0.04054 0.04768 0.04794 0.04826 0.05469 0.05487 0.05569 0.06142 0.08248 0.08389 0.08399 0.09085 0.12201 0.12231 0.12259 0.12791 0.13509 0.15424 0.15995 0.16000 0.16000 0.16002 0.16029 0.16097 0.16651 0.20891 0.21858 0.21935 0.22246 0.22501 0.23341 0.23707 0.23982 0.24704 0.24880 0.24958 0.25691 0.27643 0.28566 0.29017 0.29415 0.30477 0.32422 0.32642 0.32734 0.32832 0.32834 0.32838 0.32883 0.32913 0.33316 0.34128 0.34158 0.34333 0.34929 0.34995 0.35160 0.35557 0.36763 0.37678 0.39222 0.39769 0.41003 0.41996 0.42240 0.44388 0.46743 0.47062 0.47514 0.48202 0.49595 0.50490 0.90073 RFO step: Lambda=-1.07590324D-08. 1 2 0.00033382 0.00000010 0.00000009 0.00000001 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 A61 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 2.68495 1.87719 2.37054 2.62839 2.65947 1.92495 2.93893 2.91888 2.09496 2.09524 2.87464 2.09306 2.09504 2.92203 2.09838 2.09839 2.66393 2.71698 2.67305 2.73302 2.91795 2.09574 2.09587 2.07157 2.69093 2.71745 2.64873 2.07279 2.06988 2.65244 2.05634 2.75274 2.09091 2.08913 2.09090 1.89769 1.90519 2.22825 2.14974 1.96794 1.90246 1.90608 1.91633 1.91278 1.85478 1.96887 1.89632 1.89168 1.92159 1.91896 1.86312 1.97424 1.90951 1.90940 1.90615 1.90676 1.85391 2.10845 2.08470 2.08966 2.27575 1.87434 2.13309 1.97065 1.90470 1.90512 1.91280 1.91237 1.85456 2.06575 2.09940 2.11803 2.07063 1.87239 2.34016 2.13227 2.06402 2.08686 2.07496 2.10175 2.10646 1.86901 2.23566 2.17852 1.90385 2.12992 2.24942 1.93714 1.94631 1.93716 1.88125 1.87789 1.88130 2.12853 1.92988 2.22478 0.00033 -3.14137 -3.13757 -0.00026 0.00542 -3.14046 0.00069 -3.13977 3.14097 0.00051 -3.12958 1.01783 -1.00044 1.02079 -1.11498 -3.13325 -0.99872 -3.13449 1.13043 -3.13433 -1.00521 1.01903 -1.00933 1.11978 -3.13916 1.02178 -3.13229 -1.10805 -1.77004 1.34178 0.35149 -2.81988 2.39945 -0.77192 -3.14055 1.01090 -1.00906 1.01163 -1.12010 -3.14006 -1.00925 -3.14099 1.12224 3.10746 -0.03497 -0.00427 3.13648 -3.11094 0.03961 0.00120 -3.13143 3.14059 -0.00015 0.00383 -3.13692 -3.13794 -0.00025 -0.00020 3.13748 1.04427 -3.14110 -1.04321 -3.11173 -1.01391 1.08398 -1.08315 1.01467 3.11256 -0.00294 3.13396 -3.13933 -0.00244 0.00066 -3.14138 3.13748 -0.00457 0.00249 -3.13439 3.13501 -0.00188 -0.00083 3.13952 3.14119 -0.00163 -0.00130 3.14018 -3.14151 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 0.00002 -0.00002 -0.00011 -0.00001 -0.00009 0.00003 0.00004 0.00001 0.00002 -0.00016 -0.00007 -0.00002 0.00006 0.00015 0.00020 0.00004 0.00010 0.00004 0.00005 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 0.00000 -0.00011 -0.00007 -0.00015 -0.00006 -0.00009 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00005 0.00006 -0.00004 -0.00002 -0.00004 0.00007 -0.00006 0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00011 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 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-0.00042 -0.00041 -0.00045 -0.00044 -0.00043 0.00014 0.00021 0.00017 0.00024 0.00015 0.00021 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00023 -0.00023 -0.00024 -0.00025 0.00007 -0.00007 0.00001 -0.00013 -0.00007 -0.00010 -0.00001 -0.00003 -0.00032 -0.00018 -0.00003 0.00011 0.00028 0.00043 0.00005 0.00019 -0.00036 -0.00037 -0.00036 -0.00035 -0.00036 -0.00034 -0.00034 -0.00035 -0.00033 -0.00005 0.00008 -0.00024 -0.00012 -0.00034 -0.00019 -0.00017 -0.00001 0.00003 -0.00009 0.00005 -0.00007 0.00014 0.00015 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 2.68498 1.87719 2.37055 2.62840 2.65944 1.92495 2.93885 2.91889 2.09496 2.09525 2.87465 2.09306 2.09503 2.92202 2.09837 2.09839 2.66391 2.71699 2.67304 2.73299 2.91795 2.09574 2.09587 2.07157 2.69093 2.71749 2.64871 2.07279 2.06987 2.65244 2.05632 2.75270 2.09091 2.08912 2.09089 1.89759 1.90518 2.22830 2.14970 1.96790 1.90250 1.90610 1.91632 1.91277 1.85477 1.96891 1.89634 1.89169 1.92156 1.91889 1.86315 1.97421 1.90952 1.90940 1.90617 1.90676 1.85391 2.10850 2.08466 2.08965 2.27573 1.87433 2.13311 1.97065 1.90471 1.90510 1.91279 1.91237 1.85457 2.06574 2.09940 2.11804 2.07064 1.87242 2.34012 2.13229 2.06398 2.08688 2.07493 2.10178 2.10647 1.86896 2.23561 2.17861 1.90388 2.12990 2.24940 1.93713 1.94629 1.93717 1.88127 1.87789 1.88132 2.12851 1.92985 2.22483 0.00032 -3.14140 -3.13766 -0.00060 0.00539 -3.14075 0.00082 -3.13965 3.14104 0.00057 -3.12968 1.01773 -1.00060 1.02070 -1.11508 -3.13340 -0.99883 -3.13461 1.13025 -3.13477 -1.00565 1.01860 -1.00976 1.11936 -3.13957 1.02132 -3.13273 -1.10849 -1.76990 1.34198 0.35166 -2.81965 2.39959 -0.77171 -3.14077 1.01068 -1.00929 1.01141 -1.12033 -3.14030 -1.00948 -3.14122 1.12200 3.10753 -0.03504 -0.00427 3.13635 -3.11102 0.03951 0.00119 -3.13146 3.14027 -0.00033 0.00380 -3.13680 -3.13766 0.00017 -0.00015 3.13768 1.04391 -3.14147 -1.04356 -3.11208 -1.01427 1.08364 -1.08349 1.01432 3.11223 -0.00299 3.13403 -3.13958 -0.00256 0.00032 -3.14157 3.13731 -0.00457 0.00252 -3.13449 3.13506 -0.00195 -0.00069 3.13968 3.14118 -0.00163 -0.00128 3.14017 -3.14151 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001835 0.000334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.959955e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 16 16 16 17 34 17 8 15 29 5 6 18 19 7 20 21 9 22 23 10 12 10 11 16 24 25 26 13 14 13 27 28 15 30 17 31 32 33 1.4208 0.9934 1.2544 1.3909 1.4073 1.0186 1.5552 1.5446 1.1086 1.1088 1.5212 1.1076 1.1086 1.5463 1.1104 1.1104 1.4097 1.4378 1.4145 1.4463 1.5441 1.109 1.1091 1.0962 1.424 1.438 1.4016 1.0969 1.0953 1.4036 1.0882 1.4567 1.1065 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 9 9 22 5 5 10 3 3 10 6 6 6 16 16 24 7 7 8 8 8 13 7 7 13 11 11 12 11 11 15 3 3 14 9 9 9 31 31 32 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 34 15 29 29 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 10 12 12 10 11 11 16 24 25 24 25 25 8 26 26 13 14 14 13 27 27 12 28 28 15 30 30 14 17 17 31 32 33 32 33 33 2 15 15 108.7295 109.1594 127.6692 123.1713 112.7546 109.0028 109.2101 109.7976 109.594 106.2712 112.8079 108.651 108.3852 110.0991 109.9481 106.7486 113.1155 109.407 109.4006 109.2141 109.2495 106.2209 120.8053 119.4444 119.7284 130.3906 107.3918 122.2171 112.9098 109.1314 109.1555 109.5954 109.5707 106.2585 118.359 120.2865 121.3545 118.6383 107.2801 134.0811 122.17 118.2597 119.5683 118.8866 120.4215 120.6914 107.0863 128.0938 124.82 109.0824 122.0354 128.8822 110.9902 111.5153 110.9908 107.7877 107.5954 107.7906 121.9557 110.5739 127.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 15 15 29 29 8 8 29 29 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 10 10 3 3 11 11 3 3 10 10 6 6 6 24 24 24 25 25 25 8 8 14 14 8 8 13 13 7 7 27 27 11 11 30 30 3 3 14 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 17 17 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 2 15 10 11 10 11 14 17 14 17 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 16 24 25 16 24 25 16 24 25 8 26 8 26 13 27 13 27 7 26 7 26 13 14 13 14 31 32 33 31 32 33 31 32 33 12 28 12 28 15 30 15 30 11 28 11 28 3 17 3 17 1 2 1 0.0192 -179.987 -179.7695 -0.0148 0.3103 -179.9351 0.0395 -179.8954 179.9641 0.0292 -179.3117 58.3175 -57.3208 58.4868 -63.8839 -179.5222 -57.2222 -179.593 64.7687 -179.5836 -57.5943 58.3862 -57.8305 64.1588 -179.8607 58.5434 -179.4672 -63.4867 -101.4158 76.8782 20.1387 -161.5673 137.4781 -44.2279 -179.9403 57.92 -57.8149 57.9624 -64.1773 -179.9122 -57.8256 -179.9652 64.2998 178.0443 -2.0037 -0.2449 179.7072 -178.244 2.2696 0.0686 -179.4178 179.9426 -0.0089 0.2194 -179.7321 -179.7905 -0.0145 -0.0114 179.7646 59.8323 -179.9717 -59.7715 -178.2889 -58.0928 62.1074 -62.0597 58.1364 178.3366 -0.1683 179.5626 -179.8705 -0.1396 0.038 -179.9879 179.7644 -0.2616 0.1427 -179.5875 179.6226 -0.1076 -0.0477 179.8815 179.9772 -0.0936 -0.0744 179.919 -179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241042 0.000000 2.706888 3.671992 0.000000 8.412433 9.145841 5.790708 0.000000 7.724106 8.463231 5.041569 1.537228 0.000000 9.786523 10.631167 7.187875 1.533472 2.536796 0.000000 6.440384 7.007842 3.733518 2.502659 1.504830 3.866565 0.000000 4.076348 4.691555 1.390902 4.587409 3.786952 6.020029 2.391198 0.000000 10.643231 11.464569 8.135585 2.534534 3.902301 1.535327 5.037183 7.025492 0.000000 5.218515 6.078439 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85950 0.94477 0.87941 1.13500 1.08070 1.25656 0.36948 0.30669 0.50551 1.13244 0.85923 0.97286 0.83383 1.12218 1.23463 1.05692 0.24277 0.40372 0.34965 1.15912 0.83112 0.82530 0.74232 0.97441 1.02876 1.12145 0.15287 0.22207 0.40546 1.17430 0.81419 0.72678 0.61065 0.86756 0.91515 0.87508 0.06808 0.21528 0.12130 1.17424 0.81413 0.72057 0.69523 0.87437 0.92468 0.88760 0.09400 0.25063 0.15266 1.17429 0.81423 0.72542 0.60510 0.86837 0.91165 0.88097 0.05498 0.18312 0.12296 1.17439 0.81392 0.75824 0.38225 0.91209 0.89335 0.78287 -0.19509 -0.21839 0.10899 1.17434 0.81389 0.76159 0.31315 0.88471 0.86890 0.83706 -0.02459 -0.01544 0.14458 1.17429 0.81427 0.72475 0.60078 0.86567 0.91333 0.88149 0.05251 0.19154 0.14312 1.17427 0.81403 0.74209 0.54963 0.90319 0.92472 0.83350 0.14285 0.25079 0.25927 1.17429 0.81394 0.75328 0.41376 0.91543 0.89529 0.82899 -0.12279 -0.09754 0.15318 1.17433 0.81403 0.74931 0.53781 0.93026 0.89812 0.80795 0.16029 0.12457 0.21875 1.17434 0.81399 0.74987 0.54890 0.92195 0.91534 0.79634 0.09478 0.17260 0.23057 1.17429 0.81403 0.74504 0.57678 0.91321 0.91090 0.81984 0.12407 0.17189 0.23406 1.17430 0.81411 0.75835 0.32601 0.84754 0.89170 0.86392 -0.07248 -0.02304 0.17389 1.17423 0.81434 0.72650 0.67306 0.87999 0.92118 0.91797 0.14562 0.23174 0.22289 1.17451 0.81383 0.80204 0.19076 0.93100 0.79447 0.77062 0.15615 0.13108 0.15662 0.51407 0.27336 0.51457 0.27068 0.51393 0.27763 0.51251 0.27758 0.51491 0.29267 0.51477 0.29291 0.51479 0.28656 0.51473 0.28641 0.51988 0.22672 0.51952 0.24474 0.51842 0.23796 0.49116 0.17593 0.51561 0.19678 0.51505 0.27133 0.51542 0.26484 0.51508 0.27175 0.46989 0.14341 2.6603 1.7800 1.1116 3.3884 -109.0489 -90.4884 -103.5669 -10.3394 -4.3168 4.5533 -8.0142 10.5463 -2.5321 -10.3394 -4.3168 4.5533 -13.7781 -5.7655 2.0020 -56.3602 53.0938 34.8742 -20.6383 0.6107 -2.4327 -6.4378 -9604.1590 -759.4417 -346.8633 -482.8241 -212.3261 -98.8415 12.0580 19.2347 -18.1552 -1438.7839 -1592.9747 -189.4811 12.5289 17.5850 -4.3784 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 0 214.1552999999999 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340721 0.000000 2.705970 3.686358 0.000000 8.522637 9.268744 5.911119 0.000000 7.755540 8.531247 5.087925 1.555212 0.000000 9.893256 10.761540 7.312387 1.544604 2.581229 0.000000 6.473542 7.063565 3.768559 2.562592 1.521196 3.938266 0.000000 4.082958 4.712881 1.390885 4.695826 3.832826 6.133991 2.425368 0.000000 10.816810 11.646487 8.317514 2.579155 3.967157 1.546270 5.141670 7.187231 0.000000 5.207337 6.098406 2.546605 3.508293 2.549055 4.849865 1.409693 1.414519 5.998638 0.000000 4.579929 4.457580 2.286646 5.152592 4.375345 6.655821 2.855209 1.446253 7.643018 2.504758 0.000000 6.789389 6.890756 4.164729 3.289607 2.555676 4.680478 1.437764 2.794560 5.736780 2.462629 2.433248 0.000000 6.003896 5.737576 3.621554 4.553302 3.860065 6.011608 2.485504 2.468492 6.978806 2.883345 1.423980 1.401646 0.000000 3.730815 3.102421 2.289606 6.527964 5.781722 8.044333 4.262239 2.322730 8.978650 3.675315 1.438014 3.837694 2.635276 0.000000 2.365437 2.432871 1.407330 6.887829 6.105357 8.362608 4.655206 2.280350 9.315848 3.669028 2.285624 4.644980 3.696316 1.403613 0.000000 12.200517 13.120502 9.711811 3.957940 5.156876 2.575684 6.479908 8.593018 1.544114 7.335283 9.098006 7.113651 8.409372 10.455597 10.764910 0.000000 1.420817 1.254438 2.505468 8.260460 7.497390 9.719585 6.078295 3.667023 10.638291 5.001153 3.715224 6.099392 5.101751 2.580499 1.456686 12.083679 0.000000 8.005324 8.880769 5.525007 1.108603 2.184142 2.185119 2.794254 4.461497 2.813763 3.340968 5.074714 3.662749 4.727721 6.345864 6.549238 4.254274 7.843228 0.000000 8.786036 9.263053 6.163146 1.108754 2.186951 2.182609 2.787742 4.882243 2.816211 3.913895 5.031611 3.004085 4.208602 6.394902 6.955030 4.253936 8.356430 1.774014 0.000000 7.690521 8.743686 5.139401 2.178812 1.107601 2.800775 2.167676 4.059931 4.241001 2.658421 4.895011 3.453303 4.638463 6.223254 6.317944 5.262253 7.627569 2.527116 3.093094 0.000000 8.512105 9.144404 5.831274 2.176100 1.108646 2.789095 2.166535 4.529100 4.235940 3.359108 4.861551 2.752455 4.117799 6.285191 6.749769 5.252571 8.166733 3.089511 2.532886 1.778650 0.000000 9.841615 10.929119 7.346898 2.181428 2.805270 1.110414 4.226979 6.276371 2.180389 4.906188 7.005639 5.221148 6.535191 8.364855 8.517295 2.802559 9.818952 2.544073 3.098201 2.567465 3.107492 0.000000 10.486480 11.240758 7.838322 2.181350 2.811440 1.110421 4.223963 6.582337 2.180854 5.314332 6.973547 4.781649 6.168702 8.400823 8.832495 2.802043 10.232851 3.099871 2.536494 3.132447 2.561025 1.776211 0.000000 10.415653 11.343274 8.049043 2.804595 4.251461 2.178280 5.261378 7.037791 1.109018 5.902433 7.593524 5.960819 7.097029 8.850375 9.070810 2.182392 10.320153 2.583046 3.138433 4.426486 4.768475 2.533098 3.094031 0.000000 11.025866 11.642814 8.499067 2.804177 4.255705 2.178643 5.258764 7.311263 1.109085 6.245246 7.563364 5.579867 6.760814 8.883662 9.366504 2.182124 10.713682 3.130680 2.585169 4.776516 4.432607 3.093980 2.534860 1.774463 0.000000 5.302988 6.574069 2.888835 3.668367 2.765390 4.802699 2.178911 2.194598 5.957941 1.096227 3.501381 3.460782 3.979561 4.514957 4.215758 7.191431 5.387301 3.357224 4.331536 2.432383 3.668768 4.617861 5.370566 5.770214 6.387901 0.000000 7.873079 7.865979 5.260767 3.245727 2.728916 4.447597 2.182579 3.891126 5.440484 3.442730 3.429973 1.096871 2.164499 4.774231 5.689284 6.741883 7.136282 3.872509 2.717893 3.768174 2.570767 5.146555 4.343955 5.838577 5.145451 4.350168 0.000000 6.628853 5.984475 4.479104 5.312504 4.730642 6.721989 3.477541 3.469789 7.602033 3.978598 2.192497 2.175227 1.095335 2.980318 4.265114 9.019932 5.559355 5.560726 4.786781 5.593690 4.834052 7.351150 6.782498 7.781508 7.246575 5.074790 2.502012 0.000000 2.407777 4.017524 1.018638 6.262255 5.453437 7.567048 4.308767 2.168828 8.565311 2.942494 3.280520 4.945842 4.564577 3.259168 2.141712 9.900419 2.763917 5.779869 6.660005 5.306886 6.264665 7.461344 8.162946 8.219773 8.860529 2.900368 6.038107 5.467933 0.000000 4.293177 3.019592 3.334467 7.331986 6.636417 8.855964 5.120937 3.384098 9.741159 4.693032 2.276577 4.457164 3.104462 1.088168 2.213254 11.232344 2.949182 7.198254 7.073190 7.166201 7.052498 9.256925 9.158147 9.644811 9.549376 5.578393 5.256892 3.061783 4.262552 0.000000 12.719576 13.548550 10.148273 4.281104 5.315644 2.842664 6.694599 8.953736 2.198305 7.686994 9.366629 7.215190 8.555331 10.765074 11.167348 1.106463 12.533215 4.817987 4.475008 5.487265 5.176854 3.165592 2.615843 3.108630 2.548092 7.619473 6.707308 9.096087 10.397585 11.503738 0.000000 12.895887 13.784781 10.460966 4.777172 6.098151 3.539252 7.336977 9.369981 2.204221 8.167811 9.836261 7.903314 9.144457 11.158282 11.478065 1.105522 12.772745 4.941710 4.943440 6.251087 6.244467 3.818806 3.818866 2.530384 2.530310 8.039291 7.516024 9.708978 10.650057 11.904105 1.787122 0.000000 12.191192 13.290615 9.772202 4.281414 5.312134 2.842197 6.696692 8.730553 2.198309 7.409446 9.391313 7.515619 8.825245 10.737642 10.919126 1.106456 12.196579 4.479451 4.818057 5.183282 5.468796 2.615875 3.163538 2.548749 3.108470 7.106264 7.256062 9.530579 9.853857 11.583803 1.785686 1.787149 0.000000 0.993364 2.406890 3.696838 9.501530 8.747643 10.868620 7.465236 5.068283 11.769499 6.199875 5.488772 7.750298 6.909493 4.514907 3.221956 13.152062 1.977850 8.959733 9.758351 8.667450 9.502776 10.803558 11.474437 11.338287 11.978069 6.269730 8.827631 7.470277 3.369368 4.921749 13.689836 13.830883 13.130297 0.000000 1.4256218 0.1401856 0.1329375 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= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7745 LenP2D= 25114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.545036370873 -747.549295651895 -0.004259281022 -747.821192866307 -0.271897214412 -747.731564514443 0.089628351864 -747.923318050353 -0.191753535910 -747.939237485031 -0.015919434678 -747.940492095937 -0.001254610906 -747.940739636502 -0.000247540565 -747.940750416396 -0.000010779895 -747.940650920720 0.000099495676 -747.940650001744 0.000000918976 -747.940651581489 -0.000001579745 -747.940651621957 -0.000000040467 -747.940651659493 -0.000000037537 -747.940651665188 -0.000000005694 -747.940651665327 -0.000000000139 -747.940651665360 -0.000000000033 -747.940651665348 0.000000000013 -747.940651665 18 7.448479220274e+02 -3.931036132409e+03 1.344020368734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04666118e+00 7.00310002e-01 4.37341148e-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 8 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 0.009649853 0.029108825 0.014299794 -0.054803800 -0.042992156 -0.030733387 -0.004296690 -0.020012191 -0.009329542 0.003325033 0.000018541 0.001900371 0.000323108 -0.001068056 0.005789401 -0.000521256 0.000772276 -0.005039811 0.011866211 -0.013366254 0.004856035 0.001065639 0.004547018 0.001092604 0.000721547 0.000276001 -0.000546952 -0.020819450 0.006175819 -0.002731064 0.000808152 0.004856243 0.002226983 0.013678790 0.005336160 0.004303038 -0.015406672 -0.006438538 -0.006903474 0.003578459 0.001953751 0.001736608 -0.000987807 0.004668331 0.001804628 0.004893756 0.001822104 -0.003721316 0.042395249 0.024095415 0.020003001 -0.000188137 0.000774135 0.000799991 0.000445920 -0.001024314 0.000322960 -0.000256325 0.001572344 -0.002279066 0.000773204 -0.000216395 -0.002773643 -0.000567003 0.002067545 0.000644538 0.000334892 -0.002143500 -0.000271956 -0.000986979 0.000776146 0.000615822 -0.000541552 -0.001262284 0.000198078 0.003567434 0.005851033 0.004062200 0.003852712 -0.003715982 0.000119454 0.000127349 -0.004513436 -0.001641692 -0.001915989 0.011080681 0.004124223 -0.007246270 -0.005209709 -0.003849180 0.001924954 -0.006026321 0.002480413 0.004496350 0.002011437 -0.004806214 -0.000424904 0.004799675 0.004853737 0.001134223 -0.004574344 -0.001606584 0.054803800 0.011014326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.949719351901 -747.949732890777 -0.000013538875 -747.949732762005 0.000000128772 -747.949732929867 -0.000000167862 -747.949732931930 -0.000000002063 -747.949732934087 -0.000000002157 -747.949732934153 -0.000000000066 -747.949732934144 0.000000000009 -747.949732934154 -0.000000000010 -747.949732934 9 7.441905635189e+02 -3.908634381451e+03 1.333186144625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 -18.810547 -18.763274 -14.051263 -10.039446 -9.954340 -9.950208 -9.918433 -9.914314 -9.911402 -9.910490 -9.910132 -9.902902 -9.899659 -9.893215 -9.890460 -9.890011 -9.881099 -1.011404 -0.933200 -0.909320 -0.777074 -0.733271 -0.721779 -0.700181 -0.677635 -0.663725 -0.626372 -0.591979 -0.564536 -0.547545 -0.529239 -0.522650 -0.515084 -0.495763 -0.454933 -0.433612 -0.425506 -0.411839 -0.407325 -0.406692 -0.392861 -0.384990 -0.382913 -0.372163 -0.369950 -0.361987 -0.355689 -0.343870 -0.329536 -0.324996 -0.318267 -0.306870 -0.294561 -0.289124 -0.285178 -0.276949 -0.276343 -0.276097 -0.254837 -0.235621 -0.208505 -0.193292 -0.088300 -0.028776 -0.014439 0.032933 0.054156 0.071608 0.082043 0.085331 0.094702 0.100512 0.106414 0.122905 0.124625 0.133702 0.135244 0.139963 0.142620 0.147698 0.152875 0.158492 0.161084 0.171018 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22.632661 22.653354 22.676918 22.680802 22.726311 22.735375 22.787679 31.506276 41.458458 41.538165 29.116641 29.117293 22.044730 15.956750 15.954842 15.953837 15.955961 15.953340 15.954083 15.954873 15.954129 15.954936 15.956755 15.958129 15.959032 15.958199 15.957739 2.495646 2.841052 1.839613 1.522388 1.509342 1.531008 1.561591 1.568065 1.598031 1.552429 1.618463 1.540511 1.504045 1.608342 1.525723 1.196577 1.508111 1.670975 1.213801 1.118550 1.738547 1.323391 1.802215 1.282012 1.315593 1.139388 1.225033 1.229388 1.257347 1.376633 2.231323 1.185553 1.407831 1.182703 1.340423 1.233397 1.134515 1.196590 1.198258 1.898243 1.662404 1.276761 2.474988 1.365630 1.431583 1.879329 1.582591 1.625543 1.574290 2.032106 1.344199 1.061980 0.961152 1.131366 1.246890 1.417835 1.297547 1.136281 1.207653 2.409964 1.596378 1.169748 1.417697 1.213083 1.075489 1.305099 1.355330 0.892606 1.184691 1.218060 1.361060 1.595364 1.151297 1.141217 1.410514 1.513149 1.553593 1.337552 1.658071 1.279263 1.330024 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PT2088.800S 2018-01-16T17:18:11.000+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 O 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 -0.469895 -0.208229 -0.462877 -0.388394 -0.588111 -0.341094 0.587376 0.241821 -0.361741 -0.594338 0.272179 -0.415420 -0.418683 -0.484109 0.245695 -0.707507 0.078905 0.212577 0.214747 0.208436 0.209908 0.192417 0.192321 0.198646 0.198863 0.253407 0.235738 0.243623 0.332910 0.287614 0.213617 0.219735 0.213164 0.386699 0.00000 -9.95021 -9.91843 -9.91431 -9.91140 -9.91049 -9.91013 -9.90290 -9.89966 -9.89321 -9.89046 -9.89001 -9.88110 -1.01140 -0.93320 -0.90932 -0.77707 -0.73327 -0.72178 -0.70018 -0.67764 -0.66372 -0.62637 -0.59198 -0.56454 -0.54754 -0.52924 -0.52265 -0.51508 -0.49576 -0.45493 -0.43361 -0.42551 -0.41184 -0.40732 -0.40669 -0.39286 -0.38499 -0.38291 -0.37216 -0.36995 -0.36199 -0.35569 -0.34387 -0.32954 -0.32500 -0.31827 -0.30687 -0.29456 -0.28912 -0.28518 -0.27695 -0.27634 -0.27610 -0.25484 -0.23562 -0.20851 -0.19329 -0.08830 -0.02878 -0.01444 0.03293 0.05416 0.07161 0.08204 0.08533 0.09470 0.10051 0.10641 0.12290 0.12462 0.13370 0.13524 0.13996 0.14262 0.14770 0.15288 0.15849 0.16108 0.17102 0.17754 0.17890 0.18346 0.19712 0.20244 0.20899 0.21204 0.22789 0.22998 0.23554 0.24575 0.24844 0.25642 0.25849 0.26329 0.27355 0.28156 0.29117 0.29414 0.29844 0.30801 0.31194 0.32553 0.32620 0.33980 0.34625 0.35526 0.36286 0.36548 0.36990 0.38515 0.38978 0.39154 0.39429 0.40412 0.40835 0.41748 0.41906 0.42718 0.42786 0.44764 0.45563 0.46216 0.47112 0.48889 0.49569 0.49995 0.51208 0.51934 0.53478 0.55308 0.56532 0.58953 0.59915 0.61610 0.62922 0.65793 0.66466 0.67799 0.69070 0.71534 0.73321 0.75013 0.75519 0.78207 0.79776 0.81246 0.82447 0.84773 0.85539 0.87452 0.89342 0.92795 0.94017 0.96350 0.97621 0.98915 0.99700 1.01182 1.01302 1.02377 1.03846 1.06175 1.07025 1.07736 1.08331 1.08617 1.13742 1.14695 1.14964 1.17964 1.18657 1.20718 1.23080 1.23620 1.30915 1.35311 1.36782 1.42643 1.47950 1.49558 1.60168 1.70596 22.30353 22.41717 22.50446 22.54340 22.57085 22.58420 22.60002 22.63266 22.65335 22.67692 22.68080 22.72631 22.73537 22.78768 31.50628 41.45846 41.53816 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 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 -18.81055 -18.76327 -14.05126 -10.03945 -9.95434 -9.95021 -9.91843 -9.91431 -9.91140 -9.91049 -9.91013 -9.90290 -9.89966 -9.89321 -9.89046 -9.89001 -9.88110 -1.01140 -0.93320 -0.90932 -0.77707 -0.73327 -0.72178 -0.70018 -0.67764 -0.66372 -0.62637 -0.59198 -0.56454 -0.54754 -0.52924 -0.52265 -0.51508 -0.49576 -0.45493 -0.43361 -0.42551 -0.41184 -0.40732 -0.40669 -0.39286 -0.38499 -0.38291 -0.37216 -0.36995 -0.36199 -0.35569 -0.34387 -0.32954 -0.32500 -0.31827 -0.30687 -0.29456 -0.28912 -0.28518 -0.27695 -0.27634 -0.27610 -0.25484 -0.23562 -0.20851 -0.19329 -0.08830 -0.02878 -0.01444 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85942 0.94942 0.89336 1.12400 1.07296 1.24944 0.36278 0.32189 0.50297 1.13254 0.85915 0.97728 0.85538 1.11815 1.20482 1.04883 0.27064 0.40644 0.36038 1.15912 0.83113 0.82470 0.74565 0.97526 1.02947 1.11861 0.14688 0.23596 0.39991 1.17433 0.81421 0.72616 0.61747 0.85973 0.91625 0.87062 0.06566 0.21381 0.12304 1.17426 0.81415 0.72039 0.69955 0.86483 0.92553 0.88412 0.09140 0.24634 0.15461 1.17432 0.81425 0.72502 0.61145 0.86153 0.91066 0.87815 0.05318 0.17986 0.12527 1.17443 0.81396 0.75743 0.40487 0.90292 0.88332 0.77994 -0.18735 -0.20938 0.10628 1.17434 0.81391 0.76189 0.31028 0.88226 0.86756 0.83977 -0.02931 -0.01183 0.13685 1.17431 0.81428 0.72439 0.60880 0.85772 0.91351 0.87790 0.05338 0.19086 0.14418 1.17430 0.81405 0.74128 0.56499 0.89857 0.91211 0.83135 0.13806 0.24687 0.26080 1.17431 0.81396 0.75279 0.43025 0.91065 0.89033 0.82655 -0.12478 -0.08874 0.14904 1.17437 0.81405 0.74851 0.55689 0.92055 0.89375 0.80308 0.16000 0.12436 0.21689 1.17437 0.81403 0.74908 0.56652 0.91006 0.90830 0.79462 0.09400 0.17225 0.23266 1.17432 0.81405 0.74428 0.58763 0.90678 0.90110 0.81988 0.11906 0.17095 0.23210 1.17431 0.81412 0.76016 0.32111 0.84863 0.89201 0.86072 -0.09164 -0.01955 0.16816 1.17426 0.81436 0.72507 0.68427 0.87197 0.91509 0.91194 0.14693 0.22939 0.22069 1.17460 0.81386 0.79874 0.25021 0.91651 0.77922 0.75723 0.14946 0.12771 0.16304 0.51338 0.27829 0.51411 0.27766 0.51417 0.28111 0.51207 0.28143 0.51348 0.29846 0.51332 0.29933 0.51408 0.28871 0.51403 0.28908 0.51475 0.24047 0.51597 0.25403 0.51520 0.24382 0.48485 0.17641 0.50962 0.20792 0.51089 0.27903 0.51124 0.27179 0.51091 0.27941 0.47190 0.14074 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 O 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 -0.468603 -0.233613 -0.466688 -0.381281 -0.575188 -0.333693 0.573572 0.254285 -0.359311 -0.582390 0.265646 -0.412456 -0.415892 -0.470150 0.271975 -0.693965 0.069421 0.208330 0.208225 0.204719 0.206495 0.188063 0.187342 0.197215 0.196894 0.244775 0.230009 0.240978 0.338738 0.282461 0.210078 0.216971 0.209686 0.387354 0.00000 1.10130256e+00 6.90106694e-01 4.66223680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7992 1.7541 1.1850 3.5095 -109.7249 -90.9869 -103.9396 -10.4949 -4.9195 4.8473 -8.1745 10.5636 -2.3891 -10.4949 -4.9195 4.8473 2.8372 -6.6098 1.7618 -52.9886 55.1056 36.8289 -18.8780 0.6040 -2.7819 -7.6387 -9912.7573 -757.5367 -357.2881 -497.9949 -233.4895 -100.9199 3.6000 31.6564 -28.4097 -1486.8120 -1647.0536 -188.1971 13.1543 21.0903 -6.2784 0 -747.9497329 4.399E-9 8.854E-6 -6.0775128,7.8537571,-1.7762443,-7.8026849,-3.6575625,3.6038468 C01 [X(C14H17N1O2)] 1.1013026 0.6901067 0.4662237 @ 0.000008195 0.000008519 0.000006284 -0.000005897 0.000007910 0.000003459 -0.000007390 0.000001137 0.000016256 -0.000019398 -0.000002954 0.000005759 0.000017094 0.000003237 -0.000011905 0.000006402 0.000002503 0.000005006 -0.000006072 0.000009689 0.000004249 0.000019628 -0.000003262 -0.000030597 -0.000004225 -0.000001563 -0.000004574 0.000003596 0.000000711 -0.000007460 0.000003366 0.000001833 0.000034513 -0.000009288 -0.000000413 0.000000060 -0.000002757 -0.000008807 0.000012219 -0.000019208 0.000003775 -0.000019869 -0.000006994 0.000013029 0.000004107 0.000006213 0.000007785 -0.000002046 0.000017262 -0.000035333 0.000003754 0.000001030 -0.000000879 -0.000001275 0.000000979 0.000002481 -0.000002993 -0.000000618 0.000000001 -0.000000091 -0.000001299 -0.000000044 -0.000001705 0.000000505 0.000000274 -0.000004124 -0.000000578 0.000003271 -0.000000919 -0.000000653 0.000000346 -0.000001435 0.000000241 0.000001942 -0.000001250 -0.000000143 -0.000004026 -0.000000631 0.000001857 0.000002715 0.000000556 0.000004324 0.000003399 0.000003097 -0.000004663 -0.000009113 0.000003224 0.000010075 -0.000000352 0.000003999 -0.000003505 0.000005897 -0.000002170 -0.000004785 -0.000001621 -0.000001358 -0.000000456 -0.000001226 -0.000008687 -0.000002840 -0.000010860 -0.000003456 214.1552999999999 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242761 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23607.inp" -scrdir="/scratch/" chk=000242761-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 000242761 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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| 0.000389 0.000076 0.088336 0.029509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.819571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.3079259983 204 476 204 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 34 34 34 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 0 214.1552999999999 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340721 0.000000 2.705970 3.686358 0.000000 8.522638 9.268744 5.911119 0.000000 7.755540 8.531246 5.087925 1.555212 0.000000 9.893256 10.761540 7.312388 1.544604 2.581230 0.000000 6.473543 7.063565 3.768560 2.562592 1.521195 3.938266 0.000000 4.082958 4.712881 1.390886 4.695826 3.832826 6.133991 2.425368 0.000000 10.816811 11.646487 8.317514 2.579155 3.967158 1.546270 5.141670 7.187231 0.000000 5.207337 6.098405 2.546605 3.508293 2.549055 4.849866 1.409693 1.414518 5.998639 0.000000 4.579929 4.457580 2.286646 5.152592 4.375344 6.655822 2.855210 1.446254 7.643018 2.504759 0.000000 6.789390 6.890756 4.164730 3.289608 2.555676 4.680478 1.437764 2.794561 5.736780 2.462629 2.433248 0.000000 6.003896 5.737576 3.621554 4.553303 3.860065 6.011609 2.485505 2.468493 6.978807 2.883346 1.423980 1.401646 0.000000 3.730815 3.102421 2.289605 6.527964 5.781721 8.044333 4.262239 2.322730 8.978650 3.675314 1.438013 3.837694 2.635276 0.000000 2.365437 2.432870 1.407331 6.887829 6.105357 8.362608 4.655207 2.280350 9.315849 3.669029 2.285624 4.644980 3.696316 1.403612 0.000000 12.200518 13.120502 9.711812 3.957940 5.156877 2.575684 6.479908 8.593018 1.544114 7.335283 9.098007 7.113651 8.409373 10.455597 10.764911 0.000000 1.420817 1.254438 2.505468 8.260459 7.497389 9.719585 6.078295 3.667023 10.638291 5.001153 3.715224 6.099392 5.101751 2.580498 1.456686 12.083679 0.000000 8.005324 8.880768 5.525007 1.108603 2.184142 2.185119 2.794254 4.461497 2.813763 3.340968 5.074714 3.662749 4.727721 6.345863 6.549238 4.254275 7.843227 0.000000 8.786036 9.263052 6.163146 1.108755 2.186951 2.182609 2.787741 4.882242 2.816211 3.913895 5.031611 3.004085 4.208602 6.394901 6.955030 4.253936 8.356430 1.774013 0.000000 7.690521 8.743685 5.139401 2.178811 1.107601 2.800776 2.167675 4.059930 4.241002 2.658421 4.895011 3.453303 4.638463 6.223253 6.317944 5.262254 7.627568 2.527116 3.093094 0.000000 8.512106 9.144404 5.831275 2.176100 1.108647 2.789095 2.166535 4.529100 4.235941 3.359108 4.861551 2.752455 4.117800 6.285191 6.749770 5.252571 8.166732 3.089511 2.532885 1.778650 0.000000 9.841615 10.929119 7.346898 2.181427 2.805270 1.110414 4.226978 6.276371 2.180390 4.906188 7.005640 5.221149 6.535192 8.364855 8.517295 2.802559 9.818952 2.544073 3.098201 2.567466 3.107492 0.000000 10.486480 11.240757 7.838322 2.181350 2.811440 1.110421 4.223962 6.582337 2.180854 5.314331 6.973547 4.781648 6.168702 8.400822 8.832495 2.802043 10.232850 3.099870 2.536494 3.132447 2.561025 1.776210 0.000000 10.415654 11.343274 8.049043 2.804595 4.251461 2.178280 5.261378 7.037791 1.109017 5.902434 7.593525 5.960819 7.097030 8.850374 9.070810 2.182392 10.320153 2.583046 3.138433 4.426486 4.768475 2.533098 3.094030 0.000000 11.025867 11.642814 8.499067 2.804177 4.255706 2.178643 5.258764 7.311262 1.109085 6.245246 7.563364 5.579867 6.760815 8.883661 9.366505 2.182124 10.713682 3.130680 2.585170 4.776517 4.432607 3.093980 2.534860 1.774462 0.000000 5.302988 6.574069 2.888835 3.668366 2.765389 4.802699 2.178911 2.194598 5.957941 1.096226 3.501381 3.460782 3.979561 4.514956 4.215759 7.191431 5.387301 3.357224 4.331535 2.432382 3.668768 4.617860 5.370565 5.770214 6.387900 0.000000 7.873079 7.865979 5.260768 3.245728 2.728916 4.447598 2.182579 3.891126 5.440485 3.442731 3.429973 1.096871 2.164499 4.774231 5.689284 6.741883 7.136281 3.872509 2.717893 3.768174 2.570767 5.146556 4.343955 5.838578 5.145451 4.350168 0.000000 6.628853 5.984476 4.479104 5.312505 4.730642 6.721989 3.477541 3.469790 7.602033 3.978598 2.192497 2.175227 1.095334 2.980318 4.265114 9.019932 5.559355 5.560726 4.786781 5.593690 4.834052 7.351150 6.782497 7.781508 7.246575 5.074790 2.502012 0.000000 2.407778 4.017524 1.018638 6.262255 5.453437 7.567048 4.308768 2.168828 8.565311 2.942493 3.280521 4.945843 4.564577 3.259167 2.141713 9.900419 2.763917 5.779869 6.660005 5.306886 6.264665 7.461344 8.162945 8.219773 8.860529 2.900368 6.038107 5.467934 0.000000 4.293176 3.019592 3.334467 7.331987 6.636417 8.855965 5.120938 3.384099 9.741159 4.693032 2.276577 4.457165 3.104462 1.088169 2.213253 11.232345 2.949181 7.198255 7.073190 7.166200 7.052498 9.256925 9.158147 9.644812 9.549377 5.578393 5.256892 3.061784 4.262552 0.000000 12.719576 13.548549 10.148272 4.281104 5.315644 2.842663 6.694598 8.953736 2.198305 7.686994 9.366629 7.215190 8.555331 10.765073 11.167348 1.106462 12.533214 4.817986 4.475008 5.487265 5.176854 3.165591 2.615843 3.108629 2.548092 7.619472 6.707307 9.096086 10.397584 11.503738 0.000000 12.895887 13.784780 10.460966 4.777172 6.098151 3.539252 7.336977 9.369980 2.204220 8.167811 9.836261 7.903314 9.144458 11.158282 11.478065 1.105521 12.772745 4.941709 4.943440 6.251088 6.244467 3.818805 3.818866 2.530383 2.530310 8.039290 7.516024 9.708978 10.650057 11.904105 1.787121 0.000000 12.191193 13.290615 9.772203 4.281414 5.312135 2.842197 6.696693 8.730553 2.198309 7.409447 9.391314 7.515620 8.825246 10.737642 10.919127 1.106456 12.196579 4.479451 4.818057 5.183283 5.468797 2.615876 3.163538 2.548749 3.108469 7.106264 7.256062 9.530579 9.853858 11.583803 1.785685 1.787149 0.000000 0.993364 2.406890 3.696838 9.501530 8.747643 10.868621 7.465236 5.068283 11.769499 6.199876 5.488772 7.750299 6.909493 4.514907 3.221957 13.152063 1.977850 8.959734 9.758351 8.667450 9.502776 10.803558 11.474437 11.338287 11.978069 6.269731 8.827631 7.470277 3.369368 4.921748 13.689836 13.830883 13.130298 0.000000 C14H17NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,9,6,4,5,12,13,10,14,7,11,8,15,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NCCCC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3;s6;s7s8;s8;s7;s11s12;s11;s3s14;s9;s1s2s15;s4;s4;s5;s5;s6;s6;s9;s9;s10;s12;s13;s3;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4256216 0.1401856 0.1329375 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= 9316 NPrTT= 47379 LenC2= 7745 LenP2D= 25114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.568628389927 -747.691923648384 -0.123295258458 -747.776869481504 -0.084945833120 -747.059289641103 0.717579840401 -747.888885022175 -0.829595381071 -747.933052859414 -0.044167837240 -747.949064526801 -0.016011667387 -747.949621944160 -0.000557417359 -747.949663480121 -0.000041535962 -747.949680457125 -0.000016977003 -747.949735778789 -0.000055321664 -747.949735979033 -0.000000200244 -747.949736076427 -0.000000097394 -747.949736230145 -0.000000153718 -747.949736281053 -0.000000050908 -747.949736281658 -0.000000000605 -747.949736281746 -0.000000000088 -747.949736281742 0.000000000004 -747.949736282 18 7.441902753449e+02 -3.908633685712e+03 1.333185748087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942073. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 7.24D+02 1.81D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 2.54D+02 3.31D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.11D+00 1.47D-01. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 8.50D-04 4.31D-03. 62 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.14D-07 4.21D-05. 8 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 7.04D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.38D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.600 -20.603 155.952 -20.966 -12.226 100.674 502.083 -57.022 335.221 -60.172 -41.917 169.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.100S 2018-01-16T17:26:12.000+01:00 -18.81055 -18.76327 -14.05127 -10.03945 -9.95434 -9.95022 -9.91845 -9.91432 -9.91140 -9.91050 -9.91015 -9.90291 -9.89966 -9.89322 -9.89046 -9.89001 -9.88110 -1.01141 -0.93320 -0.90933 -0.77708 -0.73327 -0.72178 -0.70018 -0.67764 -0.66373 -0.62637 -0.59198 -0.56454 -0.54755 -0.52924 -0.52265 -0.51509 -0.49577 -0.45494 -0.43362 -0.42551 -0.41184 -0.40733 -0.40669 -0.39287 -0.38499 -0.38291 -0.37217 -0.36995 -0.36198 -0.35569 -0.34387 -0.32954 -0.32500 -0.31827 -0.30687 -0.29457 -0.28913 -0.28518 -0.27695 -0.27634 -0.27610 -0.25484 -0.23562 -0.20850 -0.19329 -0.08830 -0.02878 -0.01445 0.03293 0.05415 0.07160 0.08203 0.08532 0.09468 0.10050 0.10641 0.12290 0.12462 0.13370 0.13524 0.13996 0.14262 0.14769 0.15287 0.15849 0.16109 0.17101 0.17753 0.17891 0.18345 0.19709 0.20242 0.20898 0.21203 0.22788 0.22997 0.23554 0.24573 0.24842 0.25641 0.25847 0.26329 0.27354 0.28149 0.29116 0.29412 0.29842 0.30796 0.31193 0.32552 0.32619 0.33979 0.34621 0.35524 0.36285 0.36549 0.36989 0.38515 0.38974 0.39152 0.39421 0.40411 0.40834 0.41750 0.41903 0.42712 0.42786 0.44764 0.45560 0.46218 0.47112 0.48889 0.49569 0.49995 0.51209 0.51933 0.53479 0.55309 0.56530 0.58953 0.59918 0.61616 0.62919 0.65792 0.66465 0.67798 0.69074 0.71539 0.73324 0.75010 0.75518 0.78206 0.79773 0.81248 0.82446 0.84773 0.85539 0.87451 0.89338 0.92795 0.94014 0.96348 0.97619 0.98913 0.99701 1.01182 1.01298 1.02377 1.03846 1.06175 1.07029 1.07735 1.08331 1.08617 1.13742 1.14695 1.14961 1.17959 1.18656 1.20717 1.23079 1.23618 1.30911 1.35310 1.36778 1.42643 1.47950 1.49557 1.60166 1.70597 22.30352 22.41717 22.50445 22.54340 22.57085 22.58419 22.60002 22.63266 22.65335 22.67691 22.68079 22.72630 22.73537 22.78767 31.50627 41.45846 41.53817 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 O 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 -0.468591 -0.233590 -0.466812 -0.381227 -0.575132 -0.333704 0.573313 0.254439 -0.359305 -0.582318 0.265565 -0.412335 -0.415800 -0.470226 0.271978 -0.694026 0.069384 0.208328 0.208204 0.204704 0.206496 0.188055 0.187346 0.197216 0.196898 0.244769 0.230024 0.240981 0.338744 0.282478 0.210095 0.216995 0.209699 0.387354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.081237 -0.233590 -0.128068 0.035305 -0.163931 0.041696 0.573313 0.254439 0.034809 -0.337549 0.265565 -0.182311 -0.174819 -0.187747 0.271978 -0.057236 0.069384 0.00000 -1.09566876e+00 -7.52641286e-01 3.73653109e-01 2.91600197e+02 -2.06031104e+01 1.55952433e+02 -2.09662931e+01 -1.22259560e+01 1.00673869e+02 -13.6216 -3.9497 0.0005 0.0007 0.0009 4.8253 13.1814 38.7520 44.6121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5200 38.7130 44.5679 84.5076 86.8697 92.2075 120.3402 132.0137 150.6746 199.9530 238.0317 262.0199 272.5568 302.6076 350.2629 364.0358 396.3573 425.6275 451.0944 521.5090 538.6835 553.8027 593.0144 608.2326 616.5054 651.5226 657.7013 717.9845 724.7242 752.1351 758.8193 767.0526 812.1193 819.3090 837.3273 863.3708 876.9338 894.5346 923.5417 945.2877 960.9370 962.2763 999.3971 1020.9779 1043.6812 1073.7926 1082.4691 1109.0292 1123.1196 1141.6503 1161.0846 1196.0401 1207.2665 1234.9084 1237.7898 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