Gaussian 09 GINC-KIMIK2070 CBGUSER 000223779 EM64L-G09RevD.01 3-Dec-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 210.1219999999999 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17058.inp" -scrdir="/scratch/" chk=000223779.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223779 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 7 10 9 26 9 10 6 22 23 7 8 9 17 18 19 20 21 11 12 13 14 24 15 25 16 27 16 28 29 1.4502 1.3846 1.3787 0.9945 1.2039 1.2113 1.4895 1.0205 1.0184 1.5518 1.529 1.5442 1.107 1.1102 1.099 1.1 1.098 1.4795 1.4051 1.4033 1.3959 1.0934 1.3968 1.0943 1.3999 1.0893 1.3992 1.0895 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 22 5 5 5 7 7 8 1 1 1 6 6 17 6 6 6 19 19 20 2 2 3 1 1 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 26 22 23 23 7 8 9 8 9 9 6 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 11 11 12 13 13 14 24 24 15 25 25 16 27 27 16 28 28 15 29 29 117.834 112.5749 110.9899 110.9405 107.4995 106.5763 114.1831 105.5491 112.5797 109.1606 108.4842 110.7995 109.7245 101.9615 111.8175 111.885 110.2265 111.621 111.2793 111.7545 106.7571 107.0953 108.0829 119.9198 109.6727 130.4075 121.0324 110.262 128.7055 118.1096 121.5188 120.3714 119.644 119.6143 120.7417 119.6136 119.7163 120.67 120.013 119.9316 120.0553 120.0586 119.866 120.0754 120.2993 119.8331 119.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 26 26 22 22 22 23 23 23 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 1 1 4 4 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 27 27 13 13 28 28 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 10 10 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 4 11 3 6 7 8 9 7 8 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 12 13 12 13 14 24 14 24 15 25 15 25 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 94.645 -29.3093 -146.1423 -1.9695 178.1496 1.602 -178.3976 -173.3642 61.6882 -57.3699 67.1859 -57.7616 -176.8198 -158.7473 -35.9992 88.2045 -32.8255 89.9226 -145.8737 87.7047 -149.5472 -25.3435 -177.9238 62.92 -58.0149 60.3784 -58.7779 -179.7128 -60.5398 -179.696 59.3691 64.1911 -115.8084 178.4071 -1.5924 -58.5852 121.4153 179.8343 -0.3391 -0.0349 179.7917 179.9708 0.0529 0.1421 -179.7758 -179.9647 -0.0613 -0.1419 179.7615 -0.0636 -179.9805 179.8534 -0.0635 0.0633 179.9735 -179.8392 0.0711 -0.0144 -179.9594 179.9024 -0.0426 0.0145 179.9596 -179.8955 0.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6749 LenP2D= 22436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.72D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00215 0.00383 0.00503 0.00985 0.01051 0.01734 0.01933 0.01983 0.02043 0.02082 0.02091 0.02095 0.02105 0.02109 0.02117 0.02121 0.02709 0.04305 0.04688 0.04970 0.05375 0.05539 0.05749 0.05844 0.06306 0.06465 0.11776 0.13706 0.14730 0.15529 0.15686 0.15969 0.16000 0.16000 0.16000 0.16001 0.16014 0.16043 0.16102 0.16188 0.16464 0.21997 0.22003 0.22973 0.23543 0.24465 0.24957 0.25115 0.25586 0.25886 0.27444 0.28618 0.29112 0.30761 0.32614 0.32933 0.33137 0.33697 0.33801 0.33944 0.34344 0.34423 0.34761 0.34867 0.34898 0.35275 0.40019 0.41440 0.41773 0.44019 0.44549 0.45156 0.45730 0.45836 0.47825 0.48375 0.48963 0.51325 0.83173 1.02271 RFO step: Lambda=-4.03721258D-08. 1 2 3 0.00120106 0.00000131 0.00000000 0.00000117 0.00000005 0.00000005 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 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 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 2.79751 2.64943 2.65995 1.88049 2.35313 2.37549 2.80259 1.93701 1.93816 2.92908 2.94609 2.91021 2.08779 2.07754 2.08716 2.08811 2.08423 2.81761 2.68240 2.68312 2.66371 2.06930 2.66605 2.06650 2.67559 2.06979 2.67499 2.06988 2.07096 2.05014 1.90801 1.97702 1.97405 1.96819 1.84505 1.99054 1.86105 1.94883 1.91470 1.90064 1.95383 1.90016 1.84342 1.90563 1.92543 1.93492 1.95610 1.90458 1.91425 1.88639 1.89622 1.90558 2.12686 1.92489 2.23139 2.15040 1.94590 2.18687 2.05984 2.12782 2.09553 2.09405 2.07071 2.11842 2.08893 2.08052 2.11373 2.09393 2.09385 2.09540 2.09804 2.09108 2.09407 2.09589 2.09374 2.09356 1.85001 -0.25846 -2.33717 -0.02382 3.11491 0.01586 -3.13498 -2.87107 1.26442 -0.83398 1.14480 -1.00290 -3.10129 -2.97305 -0.86776 1.26273 -0.79910 1.30619 -2.84650 1.30968 -2.86821 -0.73772 -3.07576 1.11863 -0.96809 1.11726 -0.97153 -3.05826 -0.99970 -3.08849 1.10797 0.96549 -2.18606 2.95568 -0.19587 -1.18984 1.94180 3.13847 -0.00234 -0.00604 3.13632 -3.14125 0.00167 -0.00042 -3.14068 3.14144 -0.00334 0.00064 3.13905 0.00019 -3.14049 3.14041 -0.00027 -0.00062 3.13985 -3.13897 0.00150 -0.00018 -3.14070 3.14050 -0.00002 0.00040 3.14092 -3.14008 0.00045 0.00000 0.00000 -0.00004 0.00001 0.00009 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00005 0.00008 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00008 0.00008 -0.00003 -0.00012 0.00014 0.00001 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00005 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00008 -0.00001 -0.00017 -0.00001 0.00010 -0.00019 0.00040 0.00030 0.00041 0.00041 0.00031 0.00042 0.00042 0.00050 0.00040 0.00046 0.00054 0.00043 0.00034 0.00042 0.00031 -0.00011 -0.00015 -0.00011 -0.00017 -0.00021 -0.00017 -0.00010 -0.00015 -0.00011 -0.00117 -0.00148 -0.00113 -0.00144 -0.00113 -0.00144 -0.00012 -0.00015 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00008 0.00006 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00001 -0.00011 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00016 -0.00001 0.00008 -0.00009 -0.00002 0.00026 0.00006 0.00007 -0.00026 0.00016 0.00002 -0.00007 -0.00006 -0.00008 0.00004 -0.00011 0.00000 0.00001 0.00005 0.00011 -0.00005 -0.00003 0.00015 -0.00012 0.00006 -0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00110 -0.00114 -0.00116 0.00007 -0.00017 -0.00003 -0.00034 0.00128 0.00128 0.00144 0.00103 0.00102 0.00119 -0.00052 -0.00043 -0.00048 -0.00056 -0.00048 -0.00052 -0.00081 -0.00072 -0.00077 -0.00050 -0.00050 -0.00044 -0.00042 -0.00042 -0.00036 -0.00038 -0.00037 -0.00031 -0.00121 -0.00155 -0.00115 -0.00148 -0.00119 -0.00153 0.00024 0.00028 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00006 0.00004 0.00001 0.00007 0.00005 -0.00007 -0.00001 -0.00003 0.00010 0.00009 -0.00007 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00008 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00006 0.00017 -0.00004 0.00009 -0.00007 -0.00004 0.00033 0.00014 0.00004 -0.00038 0.00030 0.00003 -0.00010 -0.00010 -0.00011 -0.00001 -0.00013 -0.00001 -0.00004 0.00010 0.00014 -0.00006 -0.00002 0.00015 -0.00013 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00113 -0.00122 -0.00116 -0.00011 -0.00018 0.00007 -0.00054 0.00168 0.00158 0.00185 0.00144 0.00133 0.00161 -0.00010 0.00007 -0.00008 -0.00011 0.00006 -0.00009 -0.00047 -0.00030 -0.00046 -0.00061 -0.00065 -0.00055 -0.00059 -0.00063 -0.00053 -0.00048 -0.00051 -0.00042 -0.00239 -0.00304 -0.00228 -0.00292 -0.00232 -0.00297 0.00012 0.00013 0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 2.79749 2.64950 2.65999 1.88050 2.35321 2.37554 2.80251 1.93700 1.93814 2.92917 2.94618 2.91015 2.08777 2.07752 2.08713 2.08808 2.08423 2.81753 2.68243 2.68314 2.66372 2.06931 2.66607 2.06650 2.67560 2.06979 2.67501 2.06988 2.07096 2.05008 1.90795 1.97719 1.97401 1.96827 1.84498 1.99051 1.86138 1.94897 1.91475 1.90025 1.95413 1.90019 1.84332 1.90553 1.92532 1.93490 1.95597 1.90457 1.91421 1.88649 1.89636 1.90553 2.12685 1.92504 2.23125 2.15041 1.94589 2.18688 2.05986 2.12780 2.09553 2.09405 2.07070 2.11843 2.08893 2.08053 2.11372 2.09394 2.09384 2.09541 2.09803 2.09109 2.09407 2.09589 2.09373 2.09356 1.84888 -0.25968 -2.33833 -0.02393 3.11474 0.01593 -3.13552 -2.86940 1.26600 -0.83213 1.14623 -1.00156 -3.09969 -2.97315 -0.86769 1.26265 -0.79921 1.30625 -2.84659 1.30921 -2.86851 -0.73818 -3.07637 1.11799 -0.96864 1.11667 -0.97216 -3.05879 -1.00018 -3.08901 1.10755 0.96310 -2.18909 2.95340 -0.19879 -1.19216 1.93883 3.13859 -0.00221 -0.00600 3.13638 -3.14126 0.00167 -0.00044 -3.14070 3.14145 -0.00332 0.00066 3.13907 0.00020 -3.14049 3.14042 -0.00027 -0.00063 3.13985 -3.13899 0.00150 -0.00017 -3.14071 3.14051 -0.00002 0.00039 3.14092 -3.14009 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.006574 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 7 10 9 26 9 10 6 22 23 7 8 9 17 18 19 20 21 11 12 13 14 24 15 25 16 27 16 28 29 1.4804 1.402 1.4076 0.9951 1.2452 1.2571 1.4831 1.025 1.0256 1.55 1.559 1.54 1.1048 1.0994 1.1045 1.105 1.1029 1.491 1.4195 1.4198 1.4096 1.095 1.4108 1.0935 1.4159 1.0953 1.4155 1.0953 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 6 6 22 5 5 5 7 7 8 1 1 1 6 6 17 6 6 6 19 19 20 2 2 3 1 1 4 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 26 22 23 23 7 8 9 8 9 9 6 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 11 11 12 13 13 14 24 24 15 25 25 16 27 27 16 28 28 15 29 29 117.4642 109.3209 113.2748 113.1046 112.7688 105.7136 114.0497 106.6304 111.6596 109.7045 108.8986 111.9462 108.8712 105.6203 109.1845 110.3191 110.8626 112.0763 109.1243 109.6786 108.0823 108.6454 109.1819 121.8604 110.2882 127.849 123.209 111.4921 125.2986 118.02 121.9148 120.0652 119.9802 118.6431 121.3767 119.6866 119.205 121.1081 119.9736 119.9687 120.0577 120.2088 119.8098 119.9813 120.0856 119.9622 119.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 26 26 22 22 22 23 23 23 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 1 1 4 4 10 10 13 13 10 10 12 12 11 11 24 24 11 11 25 25 12 12 27 27 13 13 28 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 10 10 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 17 18 4 11 3 6 7 8 9 7 8 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 12 13 12 13 14 24 14 24 15 25 15 25 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 105.9979 -14.8085 -133.91 -1.3651 178.4714 0.9088 -179.6214 -164.5004 72.446 -47.7834 65.592 -57.4617 -177.691 -170.3433 -49.7188 72.3494 -45.7851 74.8394 -163.0924 75.0391 -164.3364 -42.2682 -176.2281 64.0929 -55.4676 64.0143 -55.6648 -175.2253 -57.2786 -176.9576 63.4819 55.3184 -125.2519 169.3478 -11.2225 -68.1728 111.2569 179.8213 -0.1342 -0.3463 179.6981 -179.9804 0.0959 -0.024 -179.9477 179.991 -0.1912 0.0364 179.8541 0.0109 -179.9368 179.9324 -0.0153 -0.0358 179.9003 -179.85 0.0861 -0.0103 -179.9491 179.9375 -0.0014 0.0228 179.9617 -179.9132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422403 0.000000 3.404273 2.237355 0.000000 2.261382 5.689655 5.333446 0.000000 3.700239 2.814016 3.385860 4.125188 0.000000 2.471733 2.391346 2.498786 3.425560 1.489459 0.000000 1.450167 3.738592 2.886805 2.697596 2.438354 1.551847 0.000000 2.767226 2.835681 3.495916 3.174519 2.534231 1.529028 2.562875 0.000000 3.229639 1.378655 1.203889 4.773273 2.415793 1.544177 2.523042 2.493902 0.000000 1.384642 5.397268 4.717943 1.211321 4.360006 3.301818 2.428025 3.099991 4.363567 0.000000 2.350565 6.333284 5.511730 2.428509 5.732209 4.523420 3.708782 4.109418 5.331057 1.479525 0.000000 3.648731 7.496683 6.865401 2.913901 6.730312 5.639637 4.890832 5.019833 6.586286 2.474339 1.405121 0.000000 2.694637 6.379259 5.258833 3.662076 6.294074 4.929130 4.140160 4.641127 5.348090 2.515775 1.403318 2.436718 0.000000 4.771417 8.530003 7.813680 4.307191 8.025729 6.848382 6.115371 6.171060 7.643055 3.760343 2.421394 1.395897 2.805068 0.000000 4.091446 7.571070 6.453963 4.843268 7.665589 6.279010 5.536197 5.868764 6.610668 3.787937 2.420260 2.803991 1.396822 2.427678 0.000000 4.946107 8.561790 7.635592 5.100117 8.433182 7.119682 6.383039 6.533170 7.652542 4.270193 2.791105 2.421361 2.422110 1.399866 1.399164 0.000000 2.100472 4.538653 3.898915 2.351388 2.534501 2.215974 1.106985 3.090275 3.445221 2.542088 3.965518 4.942281 4.671481 6.258071 6.047843 6.724245 0.000000 2.000727 3.909336 2.477758 3.648040 2.953314 2.219276 1.110212 3.461101 2.566329 3.209590 4.293082 5.570325 4.440021 6.695450 5.793305 6.788209 1.818733 0.000000 2.493984 3.213196 3.489455 3.254550 3.483879 2.187277 2.837244 1.099033 2.755083 2.819800 3.479533 4.446997 3.805878 5.453241 4.946713 5.662806 3.549601 3.625661 0.000000 2.945795 3.850232 4.450043 2.505017 2.841171 2.183741 2.819968 1.100002 3.470368 2.801840 3.893030 4.562935 4.731522 5.800822 5.934316 6.389244 2.975384 3.882502 1.764933 0.000000 3.832700 2.518023 3.857422 4.176948 2.810901 2.188180 3.525069 1.098035 2.747049 4.168735 5.089216 5.922744 5.556748 7.010449 6.705731 7.353080 4.037388 4.327197 1.767215 1.779185 0.000000 4.507066 2.454659 3.669359 4.925137 1.020463 2.085360 3.348826 2.783871 2.596225 5.156877 6.467826 7.441459 6.987231 8.707346 8.324587 9.096857 3.538967 3.820501 3.774824 3.199590 2.646467 0.000000 3.881612 3.724858 4.296050 3.725950 1.018357 2.083205 2.700385 2.753936 3.329277 4.236485 5.674296 6.509089 6.443207 7.860523 7.806885 8.429000 2.398055 3.411469 3.769236 2.647906 3.100988 1.644190 0.000000 4.017608 7.736662 7.305143 2.616251 6.643571 5.740500 5.042233 5.074291 6.881499 2.666193 2.165256 1.093410 3.423460 2.168976 3.897338 3.417589 4.880018 5.843784 4.703173 4.401712 5.947345 7.350302 6.262876 0.000000 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AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447952 0.000000 3.123619 2.319972 0.000000 2.340167 6.014286 5.289605 0.000000 3.750104 2.764461 3.470424 4.502520 0.000000 2.511806 2.419963 2.505103 3.701206 1.483064 0.000000 1.480381 3.763678 2.876027 2.785715 2.418082 1.550000 0.000000 2.895750 2.981075 3.476277 3.489368 2.552343 1.559001 2.572309 0.000000 3.136427 1.407584 1.245225 4.930443 2.424552 1.540019 2.526623 2.521391 0.000000 1.402019 5.563053 4.482049 1.257056 4.569756 3.453148 2.464066 3.347799 4.362385 0.000000 2.391766 6.481140 5.172199 2.443235 5.926043 4.665354 3.770384 4.384680 5.288022 1.491017 0.000000 3.698428 7.721805 6.563282 2.893166 6.996260 5.824630 4.952109 5.336894 6.591926 2.495304 1.419466 0.000000 2.757084 6.434642 4.826814 3.713101 6.413532 5.028289 4.234922 4.881779 5.237404 2.545085 1.419848 2.459724 0.000000 4.841375 8.748172 7.473680 4.301807 8.285827 7.035149 6.200479 6.499623 7.635813 3.796583 2.449783 1.409577 2.835165 0.000000 4.167891 7.639263 6.010531 4.888866 7.801529 6.393167 5.645471 6.132264 6.505671 3.828301 2.447547 2.829692 1.410812 2.453125 0.000000 5.029194 8.712896 7.238298 5.126259 8.639176 7.278906 6.491047 6.842450 7.599727 4.316661 2.826252 2.446578 2.450266 1.415862 1.415542 0.000000 2.114269 4.551359 3.955041 2.311873 2.560970 2.179122 1.104809 2.930847 3.467022 2.509521 3.974258 4.928525 4.745499 6.276812 6.134325 6.788496 0.000000 2.068001 3.927832 2.650081 3.652156 2.766466 2.189661 1.099388 3.508091 2.638209 3.219703 4.370859 5.622242 4.611426 6.794713 5.987338 6.949995 1.815041 0.000000 2.631376 3.372298 3.411131 3.455546 3.506665 2.223659 2.883381 1.104477 2.770108 3.009370 3.718957 4.695382 4.050949 5.723684 5.209073 5.942453 3.412901 3.786622 0.000000 3.103437 3.980446 4.406993 2.887543 2.840120 2.186373 2.772035 1.104982 3.479400 3.134026 4.282859 5.013195 5.078658 6.266313 6.318506 6.831966 2.705215 3.829853 1.788423 0.000000 3.952606 2.683217 3.879755 4.529451 2.782678 2.192023 3.521064 1.102925 2.784108 4.435886 5.399091 6.304926 5.815495 7.410519 6.999934 7.717134 3.874904 4.348117 1.793105 1.799525 0.000000 4.577896 2.352889 3.715154 5.408969 1.025021 2.109861 3.338697 2.910761 2.572995 5.439328 6.733104 7.814918 7.136219 9.069543 8.493551 9.370956 3.574677 3.622047 3.879109 3.346523 2.742894 0.000000 4.015958 3.709712 4.378905 4.206084 1.025631 2.108358 2.695813 2.797644 3.355700 4.555056 5.994184 6.910782 6.689842 8.262396 8.079182 8.777686 2.398470 3.201567 3.826318 2.672882 3.085108 1.707723 0.000000 4.042493 8.001334 7.051846 2.552200 6.946211 5.934532 5.069263 5.384240 6.916699 2.668568 2.168902 1.095029 3.442105 2.189362 3.924457 3.448482 4.811742 5.826845 4.915539 4.844598 6.338926 7.788852 6.701406 0.000000 2.386784 5.660191 3.868825 4.015051 5.883615 4.483065 3.765544 4.570919 4.439912 2.759263 2.174170 3.444625 1.093546 3.928584 2.186415 3.448094 4.486740 3.977385 3.782616 4.973211 5.462628 6.552516 6.305092 4.333545 0.000000 5.044480 0.995111 2.397103 6.813159 3.671663 3.292084 4.487238 3.861168 1.974439 6.238594 7.026677 8.315222 6.792965 9.250398 7.914119 9.073722 5.367391 4.494315 4.075662 4.905143 3.553116 3.229323 4.650764 8.691777 5.928288 0.000000 5.820274 9.717445 8.529418 4.965270 9.144600 7.948283 7.120050 7.327270 8.634672 4.668977 3.442810 2.174621 3.930446 1.095284 3.445545 2.181235 7.088613 7.753161 6.587999 6.986101 8.209700 9.934765 9.038328 2.526878 5.023864 10.253088 0.000000 4.808850 7.888141 6.146457 5.850609 8.356215 6.921226 6.248919 6.743461 6.799467 4.715422 3.440505 3.925023 2.174068 3.445124 1.095336 2.180169 6.864780 6.467164 5.782462 7.069944 7.544760 8.987833 8.740743 5.019785 2.520353 8.029410 4.349811 0.000000 6.097379 9.662269 8.162592 6.201128 9.708559 8.329739 7.566688 7.862570 8.579232 5.412509 3.922156 3.438917 3.441811 2.180722 2.180325 1.095904 7.881973 7.994811 6.924132 7.871784 8.697472 10.420407 9.863603 4.356795 4.354393 9.970300 2.511786 2.510060 0.000000 1.1454232 0.2570609 0.2280816 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6717 LenP2D= 22271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.295715951708 -781.409701722088 -0.113985770380 -781.506948195726 -0.097246473637 -780.861698388772 0.645249806954 -781.583287458680 -0.721589069908 -781.636018798429 -0.052731339749 -781.645997090548 -0.009978292119 -781.646349920218 -0.000352829670 -781.646362337878 -0.000012417660 -781.646370751335 -0.000008413457 -781.646301799100 0.000068952235 -781.646301838468 -0.000000039368 -781.646301964126 -0.000000125657 -781.646302060205 -0.000000096079 -781.646302073385 -0.000000013180 -781.646302073832 -0.000000000447 -781.646302073893 -0.000000000061 -781.646302073919 -0.000000000026 -781.646302074 18 7.787961858031e+02 -4.006686531292e+03 1.356989827699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91036194e-01 4.74795751e-01 8.41465029e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006507700 0.016305053 -0.008379448 -0.015884179 0.000601481 0.025055572 0.016460698 0.031066466 -0.060629510 -0.006420509 -0.063732056 0.027010249 -0.000159964 0.002903050 0.000374159 -0.007614724 -0.002406447 -0.010299787 -0.007946466 0.001882608 -0.011378567 0.008284602 0.000443817 0.011793688 -0.006010632 -0.028332411 0.039006930 0.010164138 0.048047805 -0.020770944 -0.004278847 -0.007829267 0.002053272 -0.000421497 -0.008890311 0.004345404 -0.008189579 0.008826890 -0.006108767 0.007365579 -0.005919241 0.004675749 0.000254522 0.008801717 -0.004230619 0.011264937 0.004810443 0.000567967 -0.002412088 0.002092829 0.003448859 -0.005403570 -0.004245400 0.006685629 0.002642186 0.003416208 -0.000199718 -0.000687262 -0.003528303 -0.001150387 -0.004378185 0.000672842 0.000005180 -0.007537866 0.006369071 0.002293865 0.005700782 -0.010807895 -0.002021598 -0.001534638 -0.000985569 0.000124673 0.000397758 -0.001209491 0.000615508 0.002579768 -0.001531339 -0.003162937 0.003197261 -0.001885188 0.001711384 0.000658269 0.003538078 -0.001543462 0.003401806 0.001524557 0.000107656 0.063732056 0.014385408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.659830025326 -781.659849902336 -0.000019877010 -781.659849800963 0.000000101373 -781.659850089267 -0.000000288304 -781.659850102607 -0.000000013340 -781.659850122785 -0.000000020178 -781.659850123181 -0.000000000396 -781.659850123220 -0.000000000039 -781.659850123206 0.000000000014 -781.659850123 9 7.779867757422e+02 -3.976833518618e+03 1.342641040822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821480 -18.804756 -18.778386 -18.760028 -13.989412 -10.045480 -10.029717 -9.971559 -9.955026 -9.929264 -9.920727 -9.917514 -9.916989 -9.916891 -9.916466 -9.894066 -1.027580 -1.006412 -0.948315 -0.930309 -0.830616 -0.788669 -0.713394 -0.694242 -0.685165 -0.647781 -0.614951 -0.582375 -0.556226 -0.535202 -0.508909 -0.488015 -0.459307 -0.447424 -0.435852 -0.428107 -0.420343 -0.415767 -0.407676 -0.397034 -0.389644 -0.383011 -0.379787 -0.370543 -0.358325 -0.353734 -0.337300 -0.330780 -0.323746 -0.321018 -0.312101 -0.295713 -0.286119 -0.258640 -0.242343 -0.237951 -0.236466 -0.231961 -0.195488 -0.087977 -0.062701 -0.046678 0.001623 0.023243 0.049754 0.074562 0.099568 0.101957 0.106411 0.113689 0.119113 0.125293 0.128787 0.138039 0.140324 0.151720 0.152497 0.162514 0.166514 0.177714 0.185908 0.188011 0.204917 0.206471 0.219327 0.227506 0.231498 0.236422 0.259457 0.264317 0.271351 0.283106 0.287729 0.297679 0.308215 0.322478 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13238 0.85929 0.94617 0.91260 0.98840 1.19786 1.23456 0.18626 0.38544 0.43322 1.13236 0.85939 0.95156 0.89280 1.14668 1.08801 1.21219 0.38772 0.31388 0.45359 1.13255 0.85913 0.97954 0.84970 1.13421 1.19060 1.04911 0.38296 0.34099 0.28649 1.13252 0.85916 0.97336 0.86067 1.29055 1.04575 1.04186 0.43903 0.24271 0.37467 1.15929 0.83115 0.82768 0.80117 0.93011 0.93331 1.21627 0.19776 0.16672 0.55550 1.17442 0.81395 0.73940 0.49163 0.83230 0.82155 0.89212 -0.03075 0.05495 0.01087 1.17443 0.81403 0.74686 0.64325 0.69468 0.93868 0.94958 0.04098 0.17418 0.18204 1.17425 0.81425 0.72486 0.71301 0.92218 0.93413 0.85392 0.20439 0.23097 0.15370 1.17471 0.81383 0.81326 0.23099 0.74396 0.89811 0.76859 0.13500 0.13364 0.11589 1.17462 0.81384 0.80646 0.23724 0.87253 0.83479 0.73962 0.05609 0.10152 0.14818 1.17434 0.81391 0.75364 0.47056 0.88641 0.90350 0.82165 -0.06925 -0.13456 0.16204 1.17441 0.81402 0.75575 0.55789 0.90795 0.92725 0.76741 0.03680 0.19357 0.20990 1.17441 0.81400 0.75574 0.57108 0.94399 0.89195 0.76609 0.11782 0.09578 0.21033 1.17441 0.81416 0.75584 0.52158 0.92670 0.89544 0.78436 0.09689 0.03067 0.21988 1.17441 0.81415 0.75581 0.52039 0.90589 0.91641 0.78344 -0.03964 0.16824 0.21914 1.17445 0.81415 0.75988 0.52618 0.93165 0.89433 0.76577 0.12579 0.03809 0.19167 0.50787 0.25359 0.51102 0.23265 0.50832 0.25588 0.50773 0.25411 0.50876 0.25006 0.49455 0.20243 0.49993 0.22400 0.51071 0.21991 0.51046 0.20456 0.47119 0.14583 0.51531 0.25134 0.51522 0.25193 0.51539 0.25214 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.276180 -0.438190 -0.205265 -0.260284 -0.618955 0.199560 -0.358696 -0.725660 0.172012 0.215098 0.217762 -0.344953 -0.341192 -0.219949 -0.218241 -0.221970 0.238543 0.256338 0.235795 0.238160 0.241177 0.303012 0.276064 0.269379 0.284973 0.382986 0.233350 0.232853 0.232473 0.00000 -1.30769597e-01 5.21093628e-01 7.36971444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3324 1.3245 1.8732 2.3181 -71.7066 -90.9758 -96.5692 0.8816 -5.7781 0.5268 14.7107 -4.5586 -10.1520 0.8816 -5.7781 0.5268 35.6349 11.0041 -18.9843 -14.3025 23.4280 27.8087 1.6826 -12.6944 -0.8647 -10.3524 -4194.3305 -860.2628 -408.6833 -39.3743 67.1929 33.3073 75.4802 118.3808 68.0845 -746.3807 -925.4197 -224.3847 -30.4796 -10.1415 36.7339 0 -781.6598501 6.687E-9 2.507E-5 10.9370087,-3.3892195,-7.5477892,0.6554449,-4.2958519,0.3916341 C01 [X(C11H13N1O4)] -0.1307696 0.5210936 0.7369714 @ 0.000009532 0.000009685 -0.000029640 0.000032513 -0.000011138 -0.000022141 0.000054741 0.000051907 -0.000051278 -0.000013948 -0.000032349 0.000014597 -0.000004221 -0.000016918 0.000001073 0.000075055 0.000021340 0.000002348 -0.000031690 -0.000016005 -0.000012852 -0.000017613 -0.000013135 -0.000008668 -0.000105053 -0.000048178 0.000101216 0.000036822 0.000047428 -0.000014304 -0.000047387 -0.000028422 0.000004167 0.000015091 -0.000004388 0.000002267 -0.000009756 0.000005331 0.000005732 -0.000000686 -0.000004178 0.000000953 0.000003343 0.000017700 -0.000000223 0.000005759 0.000000295 0.000006035 0.000011999 0.000001249 -0.000004784 -0.000001551 0.000021080 0.000013460 -0.000006782 -0.000010112 -0.000016603 -0.000010014 0.000006993 0.000005807 0.000003015 -0.000011991 0.000000908 -0.000007479 -0.000006300 -0.000011110 0.000001621 0.000017605 -0.000007987 -0.000003594 -0.000002537 -0.000004265 0.000004977 0.000003371 0.000004524 0.000001402 0.000005383 0.000002921 0.000000171 -0.000003864 0.000000157 0.000002598 0.000001574 0.000010126 0.000001134 -0.000001425 0.000007563 210.1219999999999 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000223779 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17702.inp" -scrdir="/scratch/" chk=000223779-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223779 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000135 0.000043 0.035386 0.009138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.332757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.5458556727 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 210.1219999999999 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447952 0.000000 3.123620 2.319972 0.000000 2.340167 6.014286 5.289605 0.000000 3.750104 2.764461 3.470424 4.502519 0.000000 2.511807 2.419963 2.505103 3.701205 1.483064 0.000000 1.480381 3.763679 2.876027 2.785714 2.418082 1.550001 0.000000 2.895750 2.981075 3.476278 3.489368 2.552343 1.559001 2.572309 0.000000 3.136428 1.407584 1.245225 4.930443 2.424552 1.540019 2.526623 2.521391 0.000000 1.402019 5.563053 4.482049 1.257057 4.569756 3.453148 2.464065 3.347798 4.362385 0.000000 2.391766 6.481140 5.172200 2.443235 5.926042 4.665354 3.770384 4.384680 5.288023 1.491017 0.000000 3.698428 7.721805 6.563283 2.893166 6.996259 5.824631 4.952108 5.336894 6.591926 2.495304 1.419466 0.000000 2.757084 6.434642 4.826814 3.713102 6.413532 5.028290 4.234922 4.881778 5.237405 2.545084 1.419847 2.459724 0.000000 4.841375 8.748172 7.473680 4.301808 8.285827 7.035149 6.200479 6.499623 7.635814 3.796583 2.449783 1.409577 2.835164 0.000000 4.167891 7.639262 6.010531 4.888866 7.801528 6.393167 5.645471 6.132263 6.505671 3.828300 2.447547 2.829692 1.410811 2.453124 0.000000 5.029193 8.712896 7.238298 5.126260 8.639175 7.278906 6.491047 6.842450 7.599727 4.316661 2.826252 2.446578 2.450266 1.415862 1.415542 0.000000 2.114269 4.551359 3.955041 2.311873 2.560970 2.179122 1.104810 2.930848 3.467023 2.509522 3.974258 4.928526 4.745500 6.276813 6.134325 6.788496 0.000000 2.068002 3.927832 2.650080 3.652156 2.766466 2.189661 1.099388 3.508091 2.638209 3.219703 4.370859 5.622242 4.611426 6.794713 5.987337 6.949995 1.815041 0.000000 2.631376 3.372298 3.411131 3.455545 3.506665 2.223659 2.883381 1.104477 2.770109 3.009369 3.718957 4.695382 4.050948 5.723684 5.209072 5.942453 3.412901 3.786622 0.000000 3.103437 3.980446 4.406993 2.887543 2.840119 2.186373 2.772035 1.104982 3.479400 3.134025 4.282858 5.013195 5.078657 6.266313 6.318505 6.831965 2.705215 3.829853 1.788422 0.000000 3.952607 2.683217 3.879756 4.529451 2.782678 2.192023 3.521065 1.102925 2.784108 4.435885 5.399090 6.304926 5.815495 7.410519 6.999933 7.717134 3.874904 4.348117 1.793105 1.799524 0.000000 4.577896 2.352890 3.715153 5.408969 1.025021 2.109861 3.338698 2.910761 2.572994 5.439328 6.733104 7.814918 7.136219 9.069544 8.493550 9.370956 3.574677 3.622047 3.879109 3.346523 2.742894 0.000000 4.015958 3.709712 4.378905 4.206084 1.025632 2.108358 2.695813 2.797644 3.355700 4.555056 5.994184 6.910782 6.689842 8.262396 8.079181 8.777686 2.398470 3.201567 3.826318 2.672882 3.085108 1.707723 0.000000 4.042493 8.001334 7.051846 2.552200 6.946211 5.934532 5.069263 5.384239 6.916700 2.668568 2.168902 1.095029 3.442105 2.189363 3.924457 3.448483 4.811742 5.826845 4.915538 4.844597 6.338925 7.788851 6.701405 0.000000 2.386784 5.660191 3.868826 4.015051 5.883615 4.483065 3.765544 4.570919 4.439913 2.759262 2.174170 3.444624 1.093546 3.928583 2.186414 3.448094 4.486740 3.977385 3.782615 4.973210 5.462628 6.552516 6.305092 4.333545 0.000000 5.044480 0.995111 2.397103 6.813159 3.671663 3.292084 4.487238 3.861168 1.974438 6.238594 7.026677 8.315222 6.792964 9.250398 7.914118 9.073721 5.367390 4.494314 4.075662 4.905142 3.553116 3.229323 4.650764 8.691777 5.928288 0.000000 5.820273 9.717445 8.529419 4.965271 9.144599 7.948283 7.120050 7.327270 8.634672 4.668977 3.442810 2.174621 3.930445 1.095284 3.445545 2.181235 7.088614 7.753161 6.587998 6.986100 8.209700 9.934764 9.038328 2.526879 5.023864 10.253087 0.000000 4.808850 7.888141 6.146457 5.850609 8.356215 6.921227 6.248919 6.743460 6.799468 4.715421 3.440505 3.925023 2.174068 3.445123 1.095336 2.180168 6.864780 6.467164 5.782462 7.069943 7.544761 8.987833 8.740743 5.019785 2.520353 8.029410 4.349810 0.000000 6.097380 9.662269 8.162592 6.201129 9.708559 8.329740 7.566689 7.862570 8.579232 5.412510 3.922156 3.438917 3.441811 2.180722 2.180326 1.095905 7.881974 7.994812 6.924132 7.871784 8.697472 10.420407 9.863603 4.356796 4.354393 9.970300 2.511786 2.510059 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:8,16,14,15,12,13,7,11,10,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1/rA:29OOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s2s3s6;s1s4;s10;s11;s11;s12;s13;s14s15;s7;s7;s8;s8;s8;s5;s5;s12;s13;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1454231 0.2570609 0.2280816 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= 7503 NPrTT= 38601 LenC2= 6717 LenP2D= 22271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.05D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.307385894745 -781.411675262087 -0.104289367342 -781.472911834305 -0.061236572218 -780.945466449729 0.527445384576 -781.620552420797 -0.675085971068 -781.656191463379 -0.035639042583 -781.659403453246 -0.003211989866 -781.659824746921 -0.000421293675 -781.659862980048 -0.000038233127 -781.659867684273 -0.000004704225 -781.659851427364 0.000016256909 -781.659851500119 -0.000000072755 -781.659851626755 -0.000000126636 -781.659851717222 -0.000000090468 -781.659851721272 -0.000000004050 -781.659851721567 -0.000000000295 -781.659851721615 -0.000000000048 -781.659851721610 0.000000000005 -781.659851722 18 7.779867032316e+02 -3.976833448861e+03 1.342641038235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 2.94D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.34D+02 2.80D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 5.45D-01 9.99D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 2.11D-04 1.52D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 4.89D-08 2.07D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.31D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 8.39D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.667 9.539 140.855 11.252 -5.746 84.371 299.790 22.481 301.103 22.497 -26.644 141.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.900S Sun Dec 3 04:48:36 2017 -18.82148 -18.80476 -18.77839 -18.76002 -13.98942 -10.04548 -10.02971 -9.97156 -9.95502 -9.92927 -9.92073 -9.91751 -9.91699 -9.91689 -9.91647 -9.89406 -1.02758 -1.00641 -0.94831 -0.93031 -0.83062 -0.78867 -0.71339 -0.69424 -0.68517 -0.64778 -0.61495 -0.58238 -0.55623 -0.53520 -0.50891 -0.48802 -0.45931 -0.44743 -0.43585 -0.42811 -0.42034 -0.41577 -0.40768 -0.39704 -0.38964 -0.38301 -0.37978 -0.37054 -0.35832 -0.35373 -0.33730 -0.33078 -0.32374 -0.32102 -0.31210 -0.29571 -0.28612 -0.25864 -0.24234 -0.23795 -0.23646 -0.23196 -0.19550 -0.08798 -0.06270 -0.04668 0.00163 0.02324 0.04975 0.07456 0.09957 0.10196 0.10640 0.11369 0.11910 0.12530 0.12879 0.13804 0.14033 0.15172 0.15250 0.16252 0.16651 0.17772 0.18589 0.18801 0.20493 0.20648 0.21932 0.22750 0.23150 0.23643 0.25947 0.26433 0.27136 0.28312 0.28775 0.29767 0.30819 0.32249 0.32893 0.33664 0.34378 0.34779 0.35881 0.36836 0.36922 0.38028 0.38466 0.38623 0.40248 0.40424 0.41377 0.42043 0.43633 0.45184 0.45665 0.46550 0.47141 0.48178 0.48636 0.49295 0.50893 0.53054 0.54425 0.56132 0.56531 0.59040 0.60478 0.60842 0.62073 0.65316 0.65581 0.68512 0.68850 0.70497 0.72270 0.73765 0.76249 0.78448 0.80263 0.81739 0.85601 0.88002 0.88908 0.89209 0.90377 0.92412 0.94558 0.95515 0.96284 0.96806 0.98971 1.00696 1.03465 1.04354 1.06268 1.11167 1.12111 1.12508 1.16674 1.17794 1.19754 1.24682 1.24986 1.28084 1.32985 1.34173 1.42220 1.48163 1.59255 1.70548 1.71509 1.79198 22.27277 22.39072 22.47627 22.53609 22.54606 22.58199 22.61642 22.64232 22.65688 22.67345 22.76444 31.48069 41.44774 41.52867 41.53058 41.56387 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.276214 -0.438200 -0.205236 -0.260348 -0.618928 0.199320 -0.358549 -0.725581 0.172038 0.215232 0.217687 -0.345010 -0.341065 -0.219957 -0.218224 -0.221991 0.238481 0.256335 0.235792 0.238145 0.241155 0.303020 0.276078 0.269381 0.284979 0.382985 0.233350 0.232847 0.232480 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 O O N C C C C C C C C C C C -0.276214 -0.055215 -0.205236 -0.260348 -0.039831 0.199320 0.136267 -0.010489 0.172038 0.215232 0.217687 -0.075629 -0.056086 0.013393 0.014623 0.010489 0.00000 -1.91978201e-01 3.23664568e-01 8.30676188e-01 1.85667164e+02 9.53871402e+00 1.40855298e+02 1.12517940e+01 -5.74562564e+00 8.43714662e+01 -5.2903 -0.0005 0.0004 0.0005 2.9882 6.9501 30.2498 34.8880 40.1459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1668 34.7808 40.1322 50.7931 72.1108 137.2379 157.3546 206.0048 226.0228 249.0919 268.0266 275.5830 302.0872 314.1807 353.1718 362.4512 403.8479 419.2095 440.0952 502.2287 530.2714 572.7206 590.0137 613.9033 652.0817 656.6568 678.3462 698.5901 702.5219 727.9323 765.4333 795.8739 853.2961 866.5543 923.5582 953.6362 957.5976 982.6075 990.1053 998.1861 1009.5944 1018.6829 1031.4904 1056.7666 1076.2514 1088.3043 1112.3116 1173.8394 1182.6696 1191.4156 1241.6861 1258.9019 1268.7992 1315.8315 1343.8975 1366.1720 1381.2259 1390.1694 1438.2106 1441.9689 1460.5276 1477.7574 1483.0273 1584.7059 1611.0982 1621.7027 1631.6553 1676.8882 2987.5417 3033.3154 3087.7145 3103.4349 3129.2038 3130.2632 3143.2106 3155.3378 3167.3019 3178.8944 3452.7583 3519.9233 3585.0923 6.3566 4.5270 6.8772 5.5563 6.8529 5.5182 5.0651 4.3660 2.7385 1.8153 1.6382 2.4761 1.5499 5.0048 2.7404 2.5278 2.8338 5.8597 3.7731 4.8820 3.1906 2.7384 1.5142 6.4350 1.5770 4.3807 5.0459 3.5932 1.7366 5.2076 5.3001 2.1567 2.6514 1.2441 3.5346 2.2821 1.4171 1.6011 6.2370 1.3838 1.3286 3.0637 2.4995 2.4698 1.4589 1.8210 4.7762 1.0589 1.1364 2.3433 3.5071 1.3926 1.8344 1.3155 2.2615 1.2593 1.2214 10.0623 2.2254 1.0978 1.0662 2.2675 1.0723 6.6725 6.1233 7.3425 1.1337 9.3484 1.0347 1.0610 1.1000 1.1008 1.1043 1.0855 1.0891 1.0940 1.0980 1.0979 1.0447 1.0642 1.0981 0.0034 0.0032 0.0065 0.0084 0.0210 0.0612 0.0739 0.1092 0.0824 0.0664 0.0693 0.1108 0.0833 0.2911 0.2014 0.1957 0.2723 0.6067 0.4306 0.7255 0.5286 0.5292 0.3106 1.4289 0.3951 1.1129 1.3680 1.0332 0.5050 1.6258 1.8296 0.8049 1.1374 0.5504 1.7763 1.2228 0.7656 0.9108 3.6024 0.8124 0.7979 1.8731 1.5669 1.6251 0.9956 1.2707 3.4817 0.8597 0.9365 1.9598 3.1858 1.3004 1.7399 1.3420 2.4065 1.3848 1.3729 11.4574 2.7120 1.3448 1.3400 2.9174 1.3895 9.8727 9.3644 11.3772 1.7782 15.4881 5.4411 5.7517 6.1788 6.2467 6.3711 6.2670 6.3398 6.4172 6.4900 6.5370 7.3380 7.7683 8.3154 1.7053 0.2106 2.8878 1.4672 0.7754 0.3642 0.2226 1.3614 1.0062 0.8816 21.0739 7.6817 32.3253 11.4189 18.2176 18.1468 0.0296 8.9069 1.5787 33.2056 40.1989 23.8758 14.4700 0.6126 292.5444 57.8393 20.9847 11.9010 97.1419 11.4685 8.2364 22.2134 7.6919 0.0061 4.9338 13.2766 5.1355 35.9664 2.8564 0.0505 0.8083 266.0938 240.1010 77.3354 45.4363 41.7184 13.6290 0.7307 46.0745 20.4994 295.8603 15.9469 11.5299 1.6391 10.5772 28.8484 18.4589 3.2031 15.6472 16.1910 15.3950 5.1177 22.1006 33.5632 11.5232 167.9424 24.4167 207.8958 11.3334 24.1583 19.5876 22.1326 3.8517 0.4311 11.3937 15.9409 19.3996 8.7464 5.2826 26.2551 6.0993 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.10 0.03 -0.23 -0.17 -0.09 -0.04 0.08 0.22 -0.07 0.09 0.18 0.06 -0.06 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