Gaussian 09 GINC-KIMIK2104 CBGUSER 000130494 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26697.inp" -scrdir="/scratch/" chk=000130494.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130494 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 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 12 13 13 9 12 9 10 5 8 10 6 9 14 7 15 16 8 17 18 19 20 11 13 21 22 23 24 25 26 1.3634 1.431 1.2235 1.2308 1.4579 1.463 1.3844 1.5237 1.4995 1.095 1.5258 1.0971 1.0938 1.5215 1.0967 1.0936 1.0939 1.0955 1.4766 1.3267 1.0822 1.0932 1.0942 1.0942 1.0853 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 15 6 6 6 8 8 17 4 4 4 7 7 19 1 1 2 3 3 4 10 10 13 1 1 1 22 22 23 11 11 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 8 10 10 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 2 5 5 4 11 11 13 21 21 22 23 24 23 24 24 25 26 26 115.4424 110.8855 121.8039 126.9516 104.82 107.2106 110.1846 111.8221 113.5051 109.0527 103.4149 109.5592 114.6077 109.0763 112.0254 108.0179 103.3731 109.7531 113.0139 109.9402 112.6306 108.0672 105.0602 110.6446 107.964 112.9061 110.9576 109.1521 126.4181 109.5294 124.0525 124.6756 118.642 116.6823 118.2532 120.619 121.116 108.1298 110.2512 110.2292 108.7364 108.72 110.7074 119.8849 123.1343 116.9794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 8 8 8 10 10 10 5 5 5 10 10 10 5 5 8 8 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 4 4 10 10 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 2 5 22 23 24 6 9 14 6 9 14 7 19 20 7 19 20 3 11 3 11 7 15 16 7 15 16 7 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 13 21 13 21 25 26 25 26 0.0065 179.9735 179.9567 61.2016 -61.3208 -12.2888 106.6909 -134.756 161.281 -79.7393 38.8138 -10.0631 -132.2107 108.4019 176.777 54.6294 -64.758 7.5255 -172.5889 -179.998 -0.1123 29.4703 -86.717 151.6979 -86.3555 157.4572 35.8721 149.7543 33.567 -88.0181 -179.7548 0.2131 -65.3945 114.5734 60.9617 -119.0703 -35.341 81.9062 -157.3935 81.1879 -161.5648 -40.8646 -159.2773 -42.0301 78.6702 28.136 148.804 -88.2921 -88.9797 31.6882 154.5922 150.4448 -88.8872 34.0167 29.8848 -151.3537 -150.008 28.7534 179.4118 -0.1474 0.6568 -178.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5157 LenP2D= 17715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.54D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00310 0.00549 0.00689 0.00926 0.01245 0.01901 0.02136 0.02202 0.02757 0.03047 0.03098 0.03143 0.04093 0.04697 0.04877 0.04938 0.05268 0.05657 0.06006 0.06252 0.06600 0.06897 0.06921 0.07010 0.08297 0.09309 0.10241 0.10720 0.10752 0.13825 0.15752 0.15936 0.15999 0.16061 0.16078 0.16253 0.19500 0.21380 0.22156 0.23398 0.24696 0.25098 0.25184 0.25426 0.27337 0.27959 0.28735 0.29467 0.33276 0.34012 0.34041 0.34177 0.34239 0.34314 0.34329 0.34336 0.34390 0.34412 0.34505 0.34947 0.35348 0.35443 0.35727 0.36160 0.37303 0.40176 0.48726 0.49452 0.60854 0.87022 0.90629 RFO step: Lambda=-6.75447587D-08. 1 2 0.00093502 0.00000091 0.00000092 0.00000033 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 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 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 2.63046 2.80388 2.36341 2.41315 2.78891 2.81362 2.62278 2.93957 2.90675 2.08173 2.92881 2.08818 2.08289 2.92908 2.08533 2.08370 2.08623 2.09438 2.82927 2.56453 2.07212 2.07622 2.08342 2.08477 2.06974 2.07171 2.01812 1.96779 2.08232 2.22979 1.79625 1.93795 1.93475 1.94187 1.97704 1.87667 1.80075 1.89835 1.96303 1.93401 1.97793 1.88819 1.81103 1.91848 1.96932 1.91344 1.95588 1.89444 1.80773 1.93863 1.92983 1.94785 1.94292 1.89642 2.15952 1.91727 2.20512 2.10336 2.14257 2.03709 2.10711 2.07310 2.10294 1.82892 1.91596 1.92688 1.94069 1.94319 1.90720 2.12705 2.08786 2.06827 0.04603 3.13627 -3.13190 1.06579 -1.03786 -0.28745 1.79178 -2.40651 2.93452 -1.26944 0.81545 -0.11483 -2.20805 1.96821 2.93809 0.84488 -1.26205 0.01460 -3.10808 -3.03321 0.12730 0.56976 -1.48458 2.70737 -1.50674 2.72211 0.63088 2.65982 0.60548 -1.48576 2.64532 -0.54930 -1.64828 1.44029 0.52603 -2.66859 -0.64877 1.39631 -2.76967 1.38035 -2.85775 -0.74054 -2.77639 -0.73130 1.38590 0.47177 2.55868 -1.60227 -1.57683 0.51008 2.63231 2.60162 -1.59465 0.52758 0.04632 -3.08696 -3.11465 0.03525 -3.13409 0.00728 -0.00095 3.14042 0.00003 -0.00003 -0.00009 -0.00013 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 -0.00016 -0.00006 0.00003 0.00001 -0.00003 -0.00002 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00003 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00003 -0.00003 0.00011 0.00004 0.00007 0.00006 -0.00013 0.00006 -0.00010 -0.00008 0.00001 0.00005 0.00001 0.00007 -0.00007 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00008 0.00006 0.00008 -0.00007 -0.00001 -0.00006 0.00015 -0.00010 -0.00002 -0.00006 0.00002 -0.00009 -0.00007 0.00020 -0.00011 0.00013 -0.00002 -0.00009 -0.00038 0.00079 0.00094 0.00071 0.00022 0.00018 0.00029 0.00071 0.00067 0.00078 -0.00029 -0.00033 -0.00031 -0.00082 -0.00086 -0.00084 -0.00003 0.00007 0.00053 0.00063 -0.00004 0.00005 0.00008 -0.00004 0.00006 0.00009 -0.00013 -0.00004 0.00000 0.00068 0.00038 0.00065 0.00035 0.00066 0.00036 -0.00011 -0.00013 -0.00017 -0.00007 -0.00009 -0.00013 -0.00025 -0.00027 -0.00031 0.00022 0.00028 0.00024 0.00024 0.00030 0.00026 0.00027 0.00033 0.00029 -0.00104 -0.00121 -0.00114 -0.00131 -0.00006 -0.00002 0.00011 0.00016 0.00002 -0.00012 -0.00002 -0.00011 0.00004 -0.00002 0.00000 -0.00010 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00007 0.00001 -0.00002 -0.00001 0.00000 0.00014 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00010 0.00008 0.00003 0.00001 0.00008 -0.00010 0.00000 -0.00002 -0.00011 0.00005 -0.00003 0.00010 -0.00002 0.00000 0.00005 0.00004 -0.00008 0.00000 -0.00005 0.00003 -0.00009 0.00001 0.00000 0.00008 -0.00003 0.00002 0.00006 -0.00008 0.00002 -0.00014 0.00005 0.00009 -0.00001 0.00008 -0.00007 0.00009 0.00003 0.00000 -0.00006 -0.00002 -0.00004 0.00002 0.00005 -0.00006 0.00006 -0.00001 0.00115 0.00116 0.00118 0.00005 -0.00004 -0.00001 0.00025 0.00015 0.00019 -0.00016 -0.00021 -0.00024 -0.00039 -0.00044 -0.00047 -0.00019 -0.00017 0.00005 0.00006 0.00003 -0.00005 -0.00007 0.00005 -0.00003 -0.00005 0.00015 0.00007 0.00005 0.00008 0.00001 0.00006 -0.00001 -0.00002 -0.00009 -0.00016 -0.00012 -0.00010 -0.00011 -0.00006 -0.00005 -0.00004 0.00000 0.00002 0.00020 0.00020 0.00026 0.00012 0.00012 0.00019 0.00011 0.00011 0.00018 -0.00010 0.00014 -0.00012 0.00013 0.00025 0.00009 0.00001 -0.00016 0.00016 0.00001 -0.00018 -0.00017 0.00007 -0.00001 -0.00003 -0.00012 0.00007 -0.00001 0.00004 0.00003 0.00000 -0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00020 0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00010 0.00006 0.00001 0.00003 0.00003 -0.00013 -0.00003 0.00009 -0.00006 0.00012 0.00003 -0.00003 0.00004 -0.00009 -0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00004 -0.00008 0.00005 -0.00002 0.00010 -0.00004 -0.00001 0.00007 -0.00016 0.00008 -0.00006 -0.00002 0.00007 -0.00006 0.00023 -0.00017 0.00008 -0.00003 0.00003 -0.00015 -0.00009 0.00017 -0.00009 0.00018 -0.00008 -0.00004 -0.00039 0.00194 0.00210 0.00189 0.00027 0.00014 0.00028 0.00095 0.00082 0.00096 -0.00045 -0.00054 -0.00055 -0.00121 -0.00130 -0.00131 -0.00022 -0.00011 0.00058 0.00069 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 0.00004 0.00075 0.00039 0.00071 0.00034 0.00064 0.00028 -0.00028 -0.00025 -0.00027 -0.00018 -0.00015 -0.00017 -0.00029 -0.00027 -0.00029 0.00042 0.00048 0.00050 0.00036 0.00042 0.00045 0.00038 0.00044 0.00047 -0.00114 -0.00107 -0.00125 -0.00118 0.00019 0.00007 0.00012 0.00000 2.63062 2.80388 2.36323 2.41298 2.78897 2.81362 2.62275 2.93946 2.90682 2.08172 2.92886 2.08821 2.08289 2.92899 2.08535 2.08369 2.08622 2.09439 2.82947 2.56456 2.07209 2.07626 2.08340 2.08474 2.06977 2.07168 2.01809 1.96778 2.08222 2.22984 1.79627 1.93798 1.93479 1.94174 1.97701 1.87676 1.80068 1.89847 1.96307 1.93398 1.97797 1.88809 1.81100 1.91854 1.96929 1.91345 1.95590 1.89441 1.80765 1.93868 1.92981 1.94795 1.94288 1.89641 2.15958 1.91710 2.20520 2.10330 2.14256 2.03716 2.10705 2.07333 2.10277 1.82899 1.91593 1.92691 1.94054 1.94310 1.90737 2.12696 2.08803 2.06819 0.04600 3.13588 -3.12996 1.06789 -1.03597 -0.28717 1.79192 -2.40623 2.93547 -1.26862 0.81642 -0.11528 -2.20859 1.96766 2.93689 0.84357 -1.26336 0.01438 -3.10819 -3.03263 0.12799 0.56975 -1.48458 2.70738 -1.50672 2.72214 0.63091 2.65984 0.60551 -1.48571 2.64608 -0.54891 -1.64757 1.44063 0.52667 -2.66832 -0.64905 1.39606 -2.76994 1.38018 -2.85790 -0.74071 -2.77668 -0.73157 1.38562 0.47218 2.55916 -1.60177 -1.57648 0.51050 2.63276 2.60200 -1.59421 0.52805 0.04519 -3.08803 -3.11590 0.03407 -3.13390 0.00735 -0.00083 3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.004731 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121920e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 12 13 13 9 12 9 10 5 8 10 6 9 14 7 15 16 8 17 18 19 20 11 13 21 22 23 24 25 26 1.392 1.4837 1.2507 1.277 1.4758 1.4889 1.3879 1.5556 1.5382 1.1016 1.5499 1.105 1.1022 1.55 1.1035 1.1026 1.104 1.1083 1.4972 1.3571 1.0965 1.0987 1.1025 1.1032 1.0953 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 15 6 6 6 8 8 17 4 4 4 7 7 19 1 1 2 3 3 4 10 10 13 1 1 1 22 22 23 11 11 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 8 10 10 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 2 5 5 4 11 11 13 21 21 22 23 24 23 24 24 25 26 26 115.6295 112.7459 119.3083 127.7574 102.9177 111.0362 110.8533 111.2611 113.2761 107.5255 103.1751 108.7672 112.4736 110.8106 113.3273 108.1852 103.7642 109.9211 112.8335 109.6321 112.0639 108.5437 103.5753 111.0753 110.5708 111.6039 111.3211 108.657 123.7313 109.8512 126.3441 120.5137 122.7604 116.7165 120.7287 118.7801 120.4895 104.7891 109.7765 110.4023 111.1934 111.3367 109.2744 121.8713 119.6255 118.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 8 8 8 10 10 10 5 5 5 10 10 10 5 5 8 8 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 4 4 10 10 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 9 9 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 2 5 22 23 24 6 9 14 6 9 14 7 19 20 7 19 20 3 11 3 11 7 15 16 7 15 16 7 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 13 21 13 21 25 26 25 2.6375 179.695 -179.4449 61.0655 -59.4649 -16.4694 102.6615 -137.8829 168.1355 -72.7336 46.722 -6.5795 -126.5119 112.7703 168.3403 48.408 -72.3099 0.8364 -178.0799 -173.7899 7.2937 32.6447 -85.06 155.1208 -86.3296 155.9657 36.1465 152.3962 34.6915 -85.1277 151.5659 -31.4723 -94.4395 82.5223 30.1391 -152.8991 -37.172 80.0027 -158.6903 79.0885 -163.7368 -42.4298 -159.0753 -41.9005 79.4065 27.0303 146.6014 -91.8033 -90.3459 29.2252 150.8205 149.062 -91.3669 30.2283 2.6541 -176.8699 -178.4561 2.0199 -179.5702 0.4169 -0.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310057 0.000000 4.272933 3.212492 0.000000 3.586827 2.643254 2.317398 0.000000 2.339673 2.408307 2.865778 1.457909 0.000000 2.914982 3.433506 4.290302 2.362968 1.523716 0.000000 3.891963 3.600504 4.663566 2.368980 2.393394 1.525750 0.000000 4.423101 3.492269 3.680257 1.463003 2.405547 2.390962 1.521492 0.000000 1.363385 1.223495 3.228834 2.380671 1.499476 2.503749 3.131669 3.303962 0.000000 4.351313 3.090631 1.230785 1.384434 2.483865 3.671420 3.723944 2.547974 3.123897 0.000000 5.749213 4.218497 2.331847 2.435774 3.800916 4.731099 4.396345 2.930822 4.458347 1.476616 0.000000 1.431014 2.721955 5.171976 4.743079 3.669729 4.234054 5.005397 5.550818 2.362827 5.369979 6.715528 0.000000 6.550469 4.798658 2.757598 3.582277 4.859889 5.936651 5.606773 4.162874 5.261162 2.407321 1.326696 7.344282 0.000000 2.603819 3.095227 2.680561 2.103876 1.095032 2.202662 3.338025 3.234171 2.125918 2.671564 4.062203 3.955160 5.052570 0.000000 3.729462 4.393170 4.608096 2.830814 2.155122 1.097077 2.150726 2.792227 3.414559 4.001055 4.964039 5.113379 6.231760 2.401129 0.000000 2.585273 3.678036 5.080471 3.312956 2.214953 1.093778 2.185394 3.355742 2.667836 4.595079 5.733384 3.771033 6.888869 2.786535 1.772641 0.000000 3.720981 3.237154 5.029891 2.860996 2.809497 2.159067 1.096660 2.157704 3.000278 4.153723 4.839138 4.580237 5.917791 3.869973 3.042288 2.420527 0.000000 4.816093 4.681716 5.604381 3.299876 3.359387 2.197364 1.093561 2.188897 4.185953 4.603665 5.093698 5.925500 6.343781 4.187095 2.419555 2.688156 1.772682 0.000000 4.991488 3.603740 4.025743 2.113155 3.222758 3.326889 2.192510 1.093881 3.771225 2.854473 2.857890 5.934151 3.901042 4.113659 3.849833 4.173035 2.387153 2.757216 0.000000 5.247269 4.488810 4.023282 2.080686 3.036938 2.880166 2.169690 1.095545 4.196277 2.874038 2.956931 6.473465 4.255690 3.614310 2.863570 3.919173 3.040852 2.408690 1.784132 0.000000 6.270642 4.851069 3.263790 2.719782 4.139856 4.750502 4.197762 2.682391 4.992893 2.231420 1.082167 7.325503 2.101207 4.485787 4.858745 5.804728 4.751140 4.689162 2.570667 2.393783 0.000000 2.053435 3.792605 6.033179 5.611749 4.391612 4.769929 5.696937 6.392034 3.272387 6.282462 7.673149 1.093241 8.340100 4.533527 5.539587 4.123554 5.316058 6.525187 6.862158 7.259044 8.259617 0.000000 2.080671 2.722567 4.887391 4.940262 4.032129 4.904110 5.642327 5.932207 2.662762 5.290622 6.613861 1.094246 7.063660 4.191413 5.757349 4.620145 5.250336 6.639830 6.241960 6.851663 7.354981 1.777940 0.000000 2.080354 2.723803 5.650750 4.938402 4.031948 4.406130 4.877828 5.518382 2.663270 5.668549 6.894256 1.094185 7.519631 4.563098 5.398734 3.900821 4.234506 5.754272 5.747413 6.522330 7.436442 1.777708 1.800372 0.000000 7.582712 5.764432 3.827956 4.477976 5.829412 6.793470 6.309833 4.816336 6.270511 3.407585 2.091135 8.368536 1.085300 6.057532 7.042660 7.775889 6.623782 6.940201 4.418482 4.779345 2.426757 9.379669 8.096544 8.485220 0.000000 6.393670 4.619155 2.533981 3.930067 5.010647 6.269096 6.106523 4.773285 5.174192 2.647763 2.123542 7.042047 1.084571 5.112257 6.645534 7.136468 6.322646 6.955283 4.555342 5.020011 3.083827 8.031865 6.611487 7.276409 1.849915 0.000000 1.2706287 0.5783793 0.4509236 -9.98282 -9.94824 -9.94811 -9.93634 -9.91165 -9.90943 -9.90008 -9.89529 -1.03257 -0.95699 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1.26546 1.31517 1.36689 1.40601 1.54556 1.68976 1.71240 1.75720 22.34975 22.42217 22.50961 22.51948 22.53998 22.60190 22.62820 22.67312 22.71323 31.53361 41.51270 41.56276 41.58446 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81170 -18.75918 -18.71632 -14.02021 -10.02163 -9.98282 -9.94824 -9.94811 -9.93634 -9.91165 -9.90943 -9.90008 -9.89529 -1.03257 -0.95699 -0.94817 -0.87634 -0.74371 -0.71431 -0.70496 -0.66276 -0.60685 -0.55819 -0.55653 -0.51435 -0.49715 -0.48184 -0.45614 -0.43743 -0.42952 -0.41844 -0.40344 -0.39729 -0.38288 -0.37628 -0.36687 -0.36100 -0.35096 -0.33414 -0.32315 -0.31839 -0.31351 -0.30979 -0.30255 -0.26285 -0.24195 -0.22830 -0.19945 -0.19080 -0.05652 -0.03936 0.04067 0.05512 0.07777 0.08905 0.09362 0.09735 0.11519 0.12157 0.12549 0.13377 0.13781 0.15220 0.16386 0.16758 0.17651 0.17922 0.18664 0.19504 0.20351 0.21980 0.22143 0.22848 0.23047 0.24615 0.25023 0.25884 0.26599 0.27789 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147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13230 0.85935 0.94768 0.87262 1.04105 1.19647 1.21941 0.18105 0.37985 0.41018 1.13249 0.85916 0.97653 0.84424 1.24395 1.09098 1.05929 0.39737 0.34009 0.25544 1.13244 0.85926 0.96853 0.84505 1.30853 1.05459 1.04682 0.43616 0.24876 0.35148 1.15917 0.83104 0.82153 0.67544 0.97212 1.00719 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-73.4495 -80.3948 -6.6285 2.2768 1.7358 9.1841 -1.1194 -8.0647 -6.6285 2.2768 1.7358 -11.1857 -0.9538 -8.3759 -9.8260 21.2624 21.4179 -3.2164 -6.5635 2.7999 5.5071 -1888.9465 -894.7997 -269.3311 -57.3230 10.7417 -8.6693 8.9630 -8.7818 -4.3440 -464.1083 -424.3036 -211.2773 21.6627 10.0615 0.0022 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331352 0.000000 3.746491 3.578252 0.000000 3.638436 2.904556 2.314475 0.000000 2.399539 2.492056 2.765098 1.475825 0.000000 3.277183 3.289597 4.242102 2.371547 1.555554 0.000000 4.289469 3.375237 4.646084 2.388039 2.433278 1.549862 0.000000 4.666255 3.525375 3.723089 1.488906 2.468624 2.438792 1.550001 0.000000 1.391979 1.250664 3.109142 2.484717 1.538187 2.553638 3.184222 3.404375 0.000000 4.137435 3.443232 1.276985 1.387915 2.471784 3.690523 3.743859 2.583376 3.134369 0.000000 5.591035 4.547460 2.437499 2.456886 3.825233 4.791102 4.454051 2.981290 4.492007 1.497186 0.000000 1.483748 2.744992 4.732567 4.868581 3.779860 4.576875 5.401232 5.828187 2.434306 5.231547 6.606388 0.000000 6.435598 5.471843 2.883591 3.702860 4.950778 6.060665 5.798271 4.335796 5.462327 2.481869 1.357092 7.326331 0.000000 2.434465 3.289407 2.608460 2.132854 1.101604 2.233291 3.391574 3.318685 2.144777 2.702841 4.126552 3.895080 5.092600 0.000000 4.006417 4.318693 4.582716 2.815441 2.178725 1.105018 2.200014 2.843684 3.461839 4.032479 5.045097 5.398282 6.293400 2.425511 0.000000 3.060899 3.401235 4.985205 3.329596 2.223834 1.102218 2.229318 3.418173 2.675592 4.596781 5.782264 4.194238 7.023353 2.775791 1.787786 0.000000 4.171769 2.854318 4.962887 2.889138 2.832858 2.187528 1.103509 2.183936 3.024151 4.138794 4.856316 5.030788 6.146803 3.900939 3.094512 2.473491 0.000000 5.261576 4.431607 5.621081 3.321028 3.410918 2.223563 1.102646 2.214124 4.243786 4.648933 5.183516 6.371990 6.539868 4.256482 2.483669 2.739954 1.790949 0.000000 5.194254 3.585117 4.058269 2.148903 3.258303 3.362486 2.209380 1.103987 3.829835 2.872072 2.894910 6.171213 4.160837 4.176154 3.904622 4.219713 2.384905 2.787107 0.000000 5.515514 4.598649 4.187627 2.145873 3.165383 2.969889 2.209079 1.108296 4.347328 3.005276 3.092999 6.774754 4.403131 3.786558 2.969146 4.017352 3.069155 2.427038 1.797202 0.000000 6.136528 4.892029 3.393403 2.663975 4.137281 4.776936 4.139116 2.591822 4.920250 2.241585 1.096519 7.192490 2.134033 4.602419 4.988481 5.808768 4.584157 4.689879 2.345465 2.494578 0.000000 2.059336 3.808603 5.373970 5.665576 4.456448 5.189548 6.203637 6.687068 3.311977 6.001720 7.428628 1.098687 8.104577 4.347016 5.878005 4.708159 5.920852 7.124836 7.127884 7.567884 8.062292 0.000000 2.126966 2.753026 4.449339 4.966658 4.136463 5.173359 5.835241 6.014083 2.727204 5.064259 6.339233 1.102498 6.894500 4.262019 6.021088 4.972016 5.429235 6.874653 6.216470 6.985512 7.015441 1.816157 0.000000 2.135383 2.707946 5.441736 5.195428 4.137184 4.644516 5.283326 5.912500 2.725562 5.738382 7.043977 1.103213 7.859381 4.483933 5.569844 4.110751 4.727715 6.183701 6.168228 6.917935 7.501486 1.818302 1.798766 0.000000 7.496492 6.393783 3.978563 4.602221 5.933740 6.934481 6.515140 4.994279 6.471012 3.493964 2.147306 8.367339 1.095257 6.121433 7.130995 7.929288 6.862218 7.156994 4.684530 4.929832 2.491798 9.171293 7.910317 8.857514 0.000000 6.223753 5.517849 2.563462 4.055201 5.077010 6.370595 6.329861 4.975956 5.435955 2.684915 2.124734 7.020902 1.096304 5.052614 6.624814 7.259796 6.639935 7.167456 4.899406 5.150830 3.103362 7.716952 6.499231 7.668415 1.883473 0.000000 1.1231778 0.5839246 0.4391710 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5141 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.047643726304 -629.903367155992 0.144276570311 -630.256306818265 -0.352939662273 -630.282551587748 -0.026244769482 -630.348161120239 -0.065609532491 -630.354263498462 -0.006102378223 -630.354648009256 -0.000384510794 -630.354686558172 -0.000038548915 -630.354694403245 -0.000007845073 -630.354720476857 -0.000026073612 -630.354720088925 0.000000387932 -630.354720696770 -0.000000607846 -630.354720713507 -0.000000016737 -630.354720736376 -0.000000022869 -630.354720738421 -0.000000002045 -630.354720738486 -0.000000000065 -630.354720738479 0.000000000007 -630.354720738 17 6.283910755871e+02 -3.149585370669e+03 1.052966446879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76953467e-01 -1.61514576e+00 2.92869245e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008909958 -0.007983537 -0.015956790 0.001830811 0.020367780 0.033389466 -0.024878788 0.049284267 -0.030636171 0.003769833 -0.001141439 -0.012962119 0.006350963 0.006509440 -0.004615474 -0.004581121 -0.013408182 -0.008304664 -0.003660653 -0.002299277 0.008535738 0.015560947 -0.001950898 0.003487321 0.002949145 -0.008414945 -0.017903713 0.007117987 -0.042181641 0.019066244 -0.013189140 -0.017761663 0.001407208 -0.018305244 0.014520058 0.008146952 0.027758223 0.015347307 0.011066163 -0.002148777 0.002941678 -0.005784967 0.000292461 -0.001797694 -0.005916609 -0.004387331 0.003857992 -0.002161430 -0.002131317 0.000666720 0.005415397 0.000529390 -0.005485893 0.000252206 0.002994426 -0.001356439 0.005971356 0.006282705 -0.009865091 -0.000826320 0.002658063 -0.009948802 0.001504201 -0.002890163 -0.002594689 -0.005219635 0.002713579 0.005551920 0.003951499 0.000728731 0.001358740 0.007636686 0.008334289 0.000534802 0.002403451 -0.004789061 0.005249486 -0.001945996 0.049284267 0.012617365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.375212053165 -630.375270801968 -0.000058748803 -630.375266889119 0.000003912849 -630.375271399499 -0.000004510380 -630.375271456765 -0.000000057266 -630.375271472312 -0.000000015547 -630.375271474538 -0.000000002226 -630.375271474582 -0.000000000044 -630.375271474609 -0.000000000027 -630.375271474604 0.000000000005 -630.375271475 10 6.274136670155e+02 -3.118417793575e+03 1.038046617505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807815 -18.760396 -18.721970 -14.031765 -10.025980 -9.992071 -9.955425 -9.948955 -9.944617 -9.918386 -9.914073 -9.912848 -9.907725 -1.008506 -0.938742 -0.929751 -0.863805 -0.736088 -0.707395 -0.698243 -0.654496 -0.605158 -0.557754 -0.554183 -0.510399 -0.486697 -0.472865 -0.455320 -0.426020 -0.420681 -0.414700 -0.398588 -0.390989 -0.384284 -0.375119 -0.362330 -0.351848 -0.351001 -0.336488 -0.323594 -0.317914 -0.312850 -0.311467 -0.301231 -0.256985 -0.240926 -0.227949 -0.204274 -0.196525 -0.074317 -0.045861 0.037067 0.044135 0.075343 0.079285 0.085996 0.098003 0.110867 0.114192 0.117350 0.128894 0.133654 0.146166 0.157042 0.157950 0.172623 0.176370 0.179937 0.187822 0.194865 0.210410 0.211583 0.221090 0.235373 0.240673 0.246513 0.254124 0.258807 0.273030 0.275994 0.283778 0.294633 0.308524 0.316557 0.329096 0.350489 0.356143 0.360123 0.372437 0.381487 0.396937 0.404355 0.415769 0.420566 0.447914 0.459758 0.471348 0.478924 0.484524 0.504453 0.507471 0.520109 0.538300 0.570382 0.584489 0.621973 0.678490 0.697904 0.716566 0.745123 0.769354 0.782956 0.816961 0.842266 0.866842 0.868233 0.874566 0.882309 0.922394 0.931936 0.953615 0.966949 0.989118 1.008369 1.011929 1.035592 1.055261 1.060990 1.089244 1.115727 1.129801 1.155041 1.177346 1.193023 1.205560 1.257594 1.298272 1.362776 1.418176 1.557064 1.665442 1.733151 1.753115 22.331713 22.416683 22.504204 22.509756 22.532661 22.599576 22.615668 22.653124 22.691628 31.533556 41.503796 41.555181 41.584576 29.115880 29.116921 29.117752 22.045294 15.956658 15.957789 15.957376 15.958477 15.958838 15.957123 15.954967 15.957355 15.956089 2.486891 2.376575 2.798175 2.041941 1.625632 1.527901 1.616631 1.631258 1.645139 1.541857 1.452309 1.586481 1.483395 1.268387 1.222911 1.325206 1.222084 1.767895 1.354578 1.564325 1.288030 1.552310 1.463593 1.479768 1.594867 1.424750 1.387072 1.632591 1.413960 1.571591 1.952818 2.306025 1.353828 2.344563 2.054730 2.336246 1.583989 2.315305 1.970326 1.915018 1.245380 1.432332 1.175968 1.226993 1.647820 1.218203 1.221925 1.432124 1.464012 1.355091 1.469716 1.737433 1.126155 1.260264 1.378950 1.345309 1.297086 1.425250 1.501080 1.545408 1.266914 1.554771 1.423805 1.491693 1.452865 1.460570 1.777090 1.972123 1.914749 1.694908 1.837619 1.697702 1.740106 1.523729 1.781182 1.697565 2.419233 2.194344 2.080859 1.844290 2.167866 1.839884 2.129437 2.277268 2.635349 2.246941 2.037145 1.808511 2.390922 2.253404 2.303622 2.723689 2.111305 2.443502 2.421458 2.463203 2.669855 2.665926 2.687041 2.677516 2.852494 2.703803 2.879278 2.846706 2.973025 2.857481 2.954916 2.826663 2.837213 2.868591 2.808341 2.866924 2.790979 2.682446 2.580290 2.629797 2.682800 2.708915 2.763768 2.743248 2.650587 2.723470 2.789263 3.146018 2.818535 2.933437 3.924402 5.078919 5.241134 5.352453 57.407392 57.407393 57.390815 57.407561 57.390449 57.406921 57.392418 57.370818 57.397093 80.073028 105.849102 105.840518 105.843288 6.274136670155D+02 PT1402.500S 2017-07-17T10:41:20.000+02:00 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 O O O N C C C C C C C C C H H H H H H H H H H H H H 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0.00059 0.07982 0.06092 0.00318 0.01126 0.00836 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13242 0.85926 0.95368 0.89078 1.08249 1.14017 1.19016 0.27290 0.34299 0.39755 1.13254 0.85914 0.97713 0.85260 1.19645 1.12764 1.05190 0.42012 0.40754 0.21042 1.13252 0.85920 0.97123 0.86472 1.26365 1.06461 1.04707 0.43507 0.27811 0.37338 1.15923 0.83099 0.82231 0.70790 0.96476 0.98399 1.12262 0.13767 0.09972 0.34749 1.17434 0.81404 0.73426 0.61835 0.77237 0.90470 0.92894 0.00209 0.04558 0.17823 1.17429 0.81418 0.72455 0.65481 0.92729 0.83209 0.89983 0.22323 0.07979 0.14412 1.17428 0.81424 0.72360 0.64213 0.84495 0.91891 0.90125 0.09229 0.21791 0.14668 1.17434 0.81428 0.73480 0.63028 0.91945 0.78570 0.92287 0.13164 0.06867 0.19550 1.17468 0.81389 0.81078 0.23996 0.78688 0.77492 0.86073 0.08864 0.12362 0.06075 1.17452 0.81418 0.79382 0.21992 0.89444 0.83150 0.77379 0.06296 0.05141 0.14865 1.17443 0.81410 0.76365 0.46738 0.88498 0.93429 0.78606 0.04753 0.05270 0.24332 1.17437 0.81433 0.75185 0.67342 0.85504 0.86457 0.90997 0.15378 0.14959 0.15639 1.17449 0.81418 0.76093 0.62787 0.92294 0.93863 0.72857 0.16548 0.15775 0.23071 0.50889 0.18555 0.51340 0.24973 0.51275 0.24374 0.51238 0.23516 0.51363 0.25444 0.51490 0.23943 0.51488 0.25904 0.51729 0.25737 0.51318 0.25258 0.50914 0.23953 0.51012 0.25400 0.51279 0.26884 0.50592 0.24304 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.262411 -0.235471 -0.289549 -0.176669 -0.172892 -0.474175 -0.476232 -0.377521 0.265138 0.234817 -0.168443 -0.503312 -0.521560 0.305560 0.236875 0.243506 0.252463 0.231926 0.245674 0.226083 0.225340 0.234243 0.251333 0.235873 0.218367 0.251035 0.00000 -2.89574906e-01 -1.43157942e+00 6.40027418e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7360 -3.6387 0.1627 3.7160 -61.4218 -71.1456 -82.4537 -5.6224 3.2201 1.9181 10.2519 0.5281 -10.7800 -5.6224 3.2201 1.9181 8.5319 6.8923 -22.7238 -9.2257 30.0118 10.9883 6.0564 -3.4071 1.6941 -1.8292 -1825.5232 -1014.7243 -292.6824 -21.3460 17.3937 -9.5854 20.6126 8.0335 4.7830 -457.9865 -427.5188 -228.0510 8.1507 -0.4020 4.0621 0 -630.3752715 4.812E-9 3.603E-5 7.6220271,0.3926292,-8.0146563,-4.1801265,2.3940928,1.4260452 C01 [X(C9H13N1O3)] -0.2895749 -1.4315794 0.0640027 @ -0.000025145 0.000040149 -0.000003944 -0.000015515 -0.000011421 -0.000091635 0.000033893 -0.000113429 0.000056377 0.000026409 -0.000012118 -0.000010333 -0.000005613 -0.000022274 -0.000026760 0.000001860 0.000041055 -0.000011732 0.000029952 0.000016458 0.000009150 -0.000016930 -0.000006592 0.000018946 0.000020408 -0.000000323 0.000132978 -0.000108880 0.000137452 -0.000068248 0.000039339 -0.000052999 0.000026111 0.000032715 -0.000053119 -0.000005794 -0.000027238 0.000022085 -0.000013571 0.000005340 -0.000004444 -0.000000957 -0.000004060 -0.000012789 -0.000004258 -0.000001234 -0.000008065 -0.000005487 -0.000001168 -0.000004206 0.000005743 -0.000000169 0.000001483 0.000000080 0.000006843 0.000000461 -0.000000943 0.000002359 -0.000000669 -0.000000878 0.000017417 0.000021705 0.000013674 -0.000020745 0.000004912 -0.000000200 -0.000009938 0.000010414 -0.000021634 -0.000006681 0.000000795 -0.000009425 0.000010786 0.000004682 0.000004178 0.000015994 0.000000798 0.000008562 170.10119999999995 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000130494 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26417.inp" -scrdir="/scratch/" chk=000130494-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 000130494 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 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000156 0.000054 0.022943 0.005291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.641690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.5822504744 156 364 156 49 49 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 26 26 26 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331351 0.000000 3.746490 3.578252 0.000000 3.638436 2.904555 2.314475 0.000000 2.399538 2.492056 2.765098 1.475826 0.000000 3.277183 3.289597 4.242102 2.371547 1.555554 0.000000 4.289468 3.375236 4.646084 2.388039 2.433278 1.549862 0.000000 4.666255 3.525375 3.723089 1.488906 2.468624 2.438793 1.550001 0.000000 1.391978 1.250664 3.109141 2.484716 1.538187 2.553638 3.184222 3.404375 0.000000 4.137434 3.443231 1.276985 1.387915 2.471784 3.690523 3.743858 2.583376 3.134369 0.000000 5.591035 4.547459 2.437499 2.456886 3.825234 4.791102 4.454051 2.981290 4.492007 1.497187 0.000000 1.483748 2.744992 4.732567 4.868581 3.779861 4.576875 5.401232 5.828188 2.434306 5.231546 6.606388 0.000000 6.435598 5.471843 2.883591 3.702860 4.950779 6.060665 5.798271 4.335796 5.462327 2.481870 1.357092 7.326331 0.000000 2.434465 3.289406 2.608460 2.132854 1.101604 2.233290 3.391573 3.318685 2.144776 2.702841 4.126552 3.895080 5.092601 0.000000 4.006416 4.318692 4.582715 2.815441 2.178724 1.105017 2.200014 2.843684 3.461838 4.032478 5.045097 5.398282 6.293400 2.425510 0.000000 3.060899 3.401235 4.985204 3.329596 2.223834 1.102218 2.229318 3.418173 2.675592 4.596781 5.782265 4.194238 7.023353 2.775790 1.787786 0.000000 4.171768 2.854318 4.962887 2.889137 2.832858 2.187528 1.103508 2.183937 3.024151 4.138794 4.856316 5.030788 6.146803 3.900939 3.094512 2.473491 0.000000 5.261575 4.431607 5.621081 3.321028 3.410918 2.223563 1.102647 2.214124 4.243786 4.648933 5.183516 6.371990 6.539868 4.256482 2.483669 2.739954 1.790949 0.000000 5.194254 3.585117 4.058269 2.148903 3.258304 3.362487 2.209380 1.103988 3.829836 2.872072 2.894910 6.171214 4.160837 4.176154 3.904622 4.219714 2.384905 2.787108 0.000000 5.515514 4.598649 4.187628 2.145873 3.165383 2.969889 2.209079 1.108296 4.347328 3.005277 3.092999 6.774754 4.403131 3.786558 2.969145 4.017352 3.069155 2.427038 1.797203 0.000000 6.136527 4.892029 3.393402 2.663975 4.137281 4.776936 4.139116 2.591821 4.920250 2.241585 1.096518 7.192489 2.134032 4.602419 4.988481 5.808768 4.584157 4.689879 2.345464 2.494578 0.000000 2.059337 3.808603 5.373970 5.665576 4.456448 5.189548 6.203637 6.687069 3.311978 6.001720 7.428629 1.098687 8.104578 4.347016 5.878004 4.708160 5.920852 7.124836 7.127885 7.567884 8.062292 0.000000 2.126966 2.753026 4.449339 4.966658 4.136463 5.173360 5.835241 6.014083 2.727204 5.064258 6.339234 1.102498 6.894500 4.262019 6.021088 4.972017 5.429235 6.874653 6.216471 6.985513 7.015441 1.816158 0.000000 2.135382 2.707946 5.441736 5.195428 4.137183 4.644516 5.283325 5.912500 2.725562 5.738382 7.043977 1.103214 7.859382 4.483932 5.569844 4.110751 4.727715 6.183700 6.168228 6.917935 7.501485 1.818303 1.798767 0.000000 7.496492 6.393783 3.978563 4.602222 5.933740 6.934481 6.515139 4.994279 6.471012 3.493965 2.147306 8.367339 1.095256 6.121433 7.130995 7.929288 6.862218 7.156994 4.684530 4.929832 2.491798 9.171293 7.910317 8.857514 0.000000 6.223753 5.517849 2.563463 4.055202 5.077010 6.370595 6.329861 4.975957 5.435955 2.684915 2.124734 7.020903 1.096305 5.052615 6.624814 7.259797 6.639935 7.167457 4.899406 5.150831 3.103361 7.716952 6.499231 7.668416 1.883473 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,7,6,8,5,10,9,4,3,2,1/CRV:1.3,3.3,8.3,9.3,11.1,12.1/rA:26OO1O1NCCCCC3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s1;s11;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1231779 0.5839246 0.4391711 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= 5460 NPrTT= 27807 LenC2= 5141 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.075167091854 -629.862794059393 0.212373032461 -630.276484989062 -0.413690929669 -630.311615237772 -0.035130248710 -630.366775641539 -0.055160403768 -630.374703192101 -0.007927550562 -630.375116810680 -0.000413618578 -630.375232305575 -0.000115494895 -630.375251139207 -0.000018833632 -630.375269263933 -0.000018124726 -630.375268237637 0.000001026296 -630.375269677539 -0.000001439902 -630.375269667301 0.000000010238 -630.375269731019 -0.000000063719 -630.375269736963 -0.000000005943 -630.375269737091 -0.000000000128 -630.375269737120 -0.000000000030 -630.375269737125 -0.000000000005 -630.375269737 18 6.274137004668e+02 -3.118417971879e+03 1.038046751201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 1.74D+02 7.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 8.88D+01 2.64D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 1.44D-01 4.08D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 7.95D-05 8.23D-04. 47 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 8.33D-09 7.57D-06. 3 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 5.24D-13 6.83D-08. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.94D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.997 9.608 120.118 -8.867 3.450 80.671 202.003 20.047 215.895 -24.089 15.916 155.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.400S 2017-07-17T10:48:13.000+02:00 -18.80782 -18.76039 -18.72196 -14.03176 -10.02598 -9.99207 -9.95542 -9.94895 -9.94462 -9.91838 -9.91407 -9.91285 -9.90772 -1.00851 -0.93874 -0.92975 -0.86381 -0.73609 -0.70739 -0.69824 -0.65450 -0.60516 -0.55775 -0.55418 -0.51040 -0.48670 -0.47286 -0.45532 -0.42602 -0.42068 -0.41470 -0.39859 -0.39099 -0.38428 -0.37512 -0.36233 -0.35185 -0.35100 -0.33649 -0.32359 -0.31791 -0.31285 -0.31147 -0.30123 -0.25699 -0.24092 -0.22795 -0.20427 -0.19652 -0.07431 -0.04586 0.03707 0.04414 0.07534 0.07929 0.08600 0.09800 0.11087 0.11419 0.11735 0.12890 0.13366 0.14617 0.15704 0.15795 0.17262 0.17637 0.17994 0.18783 0.19487 0.21041 0.21158 0.22109 0.23537 0.24068 0.24652 0.25413 0.25881 0.27303 0.27600 0.28378 0.29464 0.30853 0.31656 0.32911 0.35051 0.35615 0.36011 0.37244 0.38148 0.39693 0.40434 0.41575 0.42057 0.44791 0.45976 0.47135 0.47893 0.48452 0.50445 0.50746 0.52012 0.53830 0.57038 0.58449 0.62196 0.67850 0.69790 0.71658 0.74511 0.76935 0.78296 0.81697 0.84227 0.86687 0.86823 0.87457 0.88231 0.92239 0.93194 0.95362 0.96694 0.98911 1.00837 1.01192 1.03559 1.05527 1.06099 1.08924 1.11573 1.12980 1.15504 1.17735 1.19303 1.20555 1.25760 1.29827 1.36279 1.41817 1.55707 1.66544 1.73314 1.75310 22.33172 22.41668 22.50420 22.50975 22.53266 22.59957 22.61567 22.65312 22.69163 31.53356 41.50380 41.55518 41.58459 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.262398 -0.235468 -0.289570 -0.176866 -0.172806 -0.474198 -0.476291 -0.377395 0.265099 0.234900 -0.168462 -0.503291 -0.521571 0.305554 0.236884 0.243503 0.252479 0.231939 0.245674 0.226075 0.225367 0.234246 0.251332 0.235866 0.218378 0.251019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.262398 -0.235468 -0.289570 -0.176866 0.132748 0.006189 0.008128 0.094355 0.265099 0.234900 0.056905 0.218153 -0.052174 0.00000 1.90510358e-01 1.44934430e+00 2.47013388e-02 1.36997121e+02 9.60813532e+00 1.20117642e+02 -8.86692830e+00 3.44980843e+00 8.06710372e+01 -10.6040 -0.0004 0.0003 0.0006 6.8065 13.4661 35.1809 52.5112 68.7486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1020 52.4892 68.7234 99.2534 106.4140 118.4261 141.1432 167.7236 201.4387 233.2535 269.1263 301.1841 332.4064 353.0895 392.3857 509.6610 528.9934 582.9316 653.6274 678.9963 719.2981 781.9521 789.8922 841.1636 868.7150 899.3321 915.6085 933.3837 980.8408 985.3245 996.1672 999.7008 1057.2296 1061.5715 1097.8270 1114.5380 1134.6796 1148.3708 1151.0728 1170.9258 1189.3077 1234.3767 1262.3715 1290.6548 1304.1313 1328.1645 1329.4110 1340.4036 1368.5129 1416.1271 1421.6597 1452.9159 1463.8202 1469.9702 1474.2002 1490.9208 1555.7677 1645.5428 1646.1432 2973.0108 3005.5575 3018.4991 3026.5532 3050.8862 3072.0825 3087.1519 3098.3036 3101.0281 3108.9808 3133.6676 3151.7895 3216.3659 4.4138 5.6217 5.1419 1.3052 1.8213 3.7623 2.6629 3.1857 2.7093 4.1195 2.6369 3.3208 6.0735 4.8556 5.0938 2.0163 4.1332 2.2135 4.2061 4.2098 3.8975 3.5238 3.3906 4.4197 1.9706 1.9357 2.6274 3.0001 2.8780 1.4408 1.6772 1.3137 1.6045 1.8062 1.9121 1.2677 3.4891 1.4778 1.4733 1.6858 2.4026 1.2469 1.6418 1.4852 1.3216 1.4340 1.4282 1.4311 2.2034 1.5871 1.1892 1.0498 1.0507 1.0868 1.0934 1.0959 10.6091 5.9738 6.3073 1.0637 1.0295 1.0630 1.0637 1.0980 1.0862 1.1022 1.0587 1.1057 1.1045 1.0944 1.1050 1.1160 0.0032 0.0091 0.0143 0.0076 0.0122 0.0311 0.0313 0.0528 0.0648 0.1321 0.1125 0.1775 0.3954 0.3567 0.4621 0.3086 0.6815 0.4432 1.0588 1.1435 1.1881 1.2695 1.2464 1.8425 0.8762 0.9224 1.2978 1.5399 1.6313 0.8242 0.9806 0.7736 1.0566 1.1993 1.3577 0.9278 2.6467 1.1483 1.1502 1.3618 2.0023 1.1194 1.5415 1.4577 1.3243 1.4904 1.4872 1.5149 2.4313 1.8752 1.4161 1.3057 1.3265 1.3836 1.4001 1.4352 15.1292 9.5306 10.0700 5.5394 5.4792 5.7064 5.7409 6.0215 6.0401 6.1889 5.9878 6.2648 6.2901 6.3321 6.4672 6.8022 3.2960 0.9278 8.7115 0.4080 0.1041 0.1217 1.6698 0.2824 4.8856 8.3356 1.8861 10.9941 10.6650 6.9874 10.3660 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