Gaussian 09 GINC-KIMIK2033 CBGUSER 000291453 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10147.inp" -scrdir="/scratch/" chk=000291453.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291453 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 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 8 11 5 7 15 6 10 8 11 9 12 9 16 17 18 19 20 21 22 14 23 24 25 26 27 1.3697 1.4653 1.2149 1.2139 1.4016 1.4208 1.0174 1.3699 1.4896 1.48 1.4751 1.3514 1.4911 1.4751 1.0893 1.1027 1.0964 1.1132 1.1005 1.1003 1.1034 1.5139 1.1034 1.1049 1.094 1.1027 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 4 4 6 5 5 8 4 4 9 2 2 6 7 7 8 5 5 5 17 17 18 1 1 3 7 7 7 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 15 15 6 10 10 8 11 11 9 12 12 6 9 9 8 16 16 17 18 19 18 19 19 3 6 6 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 117.7624 120.8965 119.7355 119.3659 120.2073 115.9433 123.8452 121.9404 120.0834 117.9462 119.8608 115.0945 125.0445 123.8871 122.0709 114.0193 122.8615 122.2333 114.9026 111.3274 114.7796 110.4713 107.7206 105.8512 106.1846 122.096 110.1129 127.669 112.2668 112.3677 111.3664 108.0154 106.2079 106.2335 108.9979 108.8205 100.613 113.0902 113.3057 111.1895 112.0449 110.6863 111.5139 108.0346 108.0609 106.2562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 7 7 15 15 5 5 15 15 4 4 10 10 4 4 4 6 6 6 5 5 11 11 5 5 8 8 4 4 12 12 4 4 4 9 9 9 2 2 6 6 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 14 14 14 3 6 14 23 24 6 10 6 10 9 12 9 12 8 11 8 11 17 18 19 17 18 19 2 9 2 9 1 3 1 3 8 16 8 16 20 21 22 20 21 22 7 16 7 16 25 26 27 25 26 27 25 26 27 -13.5476 170.1827 -76.7683 46.9799 163.8765 0.4363 -178.8433 179.9111 0.6315 -1.796 178.3789 178.7273 -1.0979 3.3958 -178.641 -177.3842 0.5789 99.5015 -23.1908 -143.1926 -79.7489 157.5589 37.557 172.8315 -5.4665 -5.1733 176.5286 121.2664 -54.7409 -60.6902 123.3025 -0.7189 179.9055 179.0877 -0.2879 61.8529 -60.1444 -179.196 -117.9619 120.0408 0.9892 -174.203 5.2148 4.1297 -176.4525 -161.7075 -41.0482 77.0171 77.1155 -162.2252 -44.1599 -50.5826 70.0767 -171.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5651 LenP2D= 19055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.43D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00675 0.00802 0.00884 0.01002 0.01198 0.01525 0.01557 0.01569 0.01595 0.01801 0.02032 0.02056 0.02188 0.04372 0.05150 0.05591 0.05716 0.05766 0.05833 0.07179 0.07249 0.07353 0.07373 0.11569 0.13679 0.14423 0.15727 0.15907 0.15999 0.15999 0.16000 0.16005 0.16009 0.16023 0.16052 0.16153 0.21397 0.22334 0.23255 0.24087 0.24232 0.24916 0.24990 0.25105 0.25780 0.26200 0.27504 0.30939 0.31949 0.32402 0.33177 0.33252 0.33315 0.33369 0.33401 0.33421 0.33573 0.33635 0.33721 0.33919 0.34136 0.34399 0.34479 0.34916 0.35239 0.38458 0.40746 0.43727 0.44734 0.48891 0.50540 0.53829 0.81540 0.95618 RFO step: Lambda=-2.09583792D-07. 1 2 3 0.00175375 0.00000331 0.00000000 0.00000341 0.00000136 0.00000136 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 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 2.61781 2.82652 2.41479 2.38286 2.62951 2.64663 1.93075 2.63046 2.86164 2.81816 2.82607 2.60212 2.85468 2.78214 2.06601 2.09034 2.08884 2.07927 2.09221 2.09209 2.07950 2.89386 2.08740 2.08190 2.09038 2.08348 2.08395 2.04243 2.15444 2.05773 2.07094 2.08153 2.01752 2.18351 2.11419 2.08754 2.07971 2.07060 2.02734 2.18520 2.16011 2.12495 1.99751 2.14288 2.09698 2.04290 1.93376 1.94453 1.92162 1.88459 1.87811 1.89943 2.15342 1.93283 2.19679 1.94659 1.94671 1.92359 1.88165 1.88087 1.88182 1.91747 1.90098 1.80346 1.95201 1.95717 1.92647 1.91628 1.92654 1.93474 1.90153 1.89220 1.89181 -0.19311 2.96632 -1.46328 0.68031 2.72855 0.00457 -3.10080 3.13250 0.02712 -0.03237 3.11886 3.12298 -0.00897 0.07219 -3.13339 -3.10933 -0.03173 1.71351 -0.38505 -2.49416 -1.38946 2.79516 0.68605 2.99102 -0.11331 -0.08687 3.09199 2.32122 -0.80199 -0.88309 2.27688 -0.01826 -3.12747 3.11274 0.00353 1.05964 -1.04543 -3.13512 -2.07159 2.10652 0.01683 -3.01848 0.09168 0.08668 -3.08635 -3.00878 -0.91218 1.18421 1.16122 -3.02537 -0.92898 -1.01374 1.08286 -3.10394 0.00012 -0.00008 -0.00013 0.00003 -0.00006 0.00001 0.00000 0.00007 0.00000 0.00005 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00007 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00003 0.00003 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00020 -0.00007 0.00000 0.00030 -0.00011 -0.00002 0.00002 0.00008 0.00009 0.00029 0.00025 0.00004 0.00005 0.00033 0.00007 0.00006 0.00006 -0.00003 0.00006 0.00006 0.00002 0.00009 0.00004 -0.00003 0.00008 0.00004 0.00009 -0.00008 0.00019 -0.00010 -0.00009 0.00000 -0.00003 0.00003 -0.00001 -0.00019 0.00019 -0.00013 -0.00008 0.00021 0.00018 0.00001 -0.00016 0.00010 0.00013 -0.00024 0.00008 -0.00019 0.00010 0.00003 -0.00022 0.00020 0.00005 -0.00013 0.00009 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00004 0.00002 0.00006 0.00027 -0.00020 0.00001 -0.00012 0.00000 0.00019 -0.00010 0.00002 -0.00008 -0.00004 0.00101 0.00058 -0.00106 -0.00126 -0.00123 0.00010 0.00004 0.00016 0.00011 -0.00009 -0.00009 -0.00015 -0.00015 0.00004 -0.00001 0.00010 0.00004 0.00098 0.00102 0.00082 0.00093 0.00096 0.00077 -0.00020 -0.00016 -0.00013 -0.00009 0.00130 0.00086 0.00124 0.00080 -0.00007 -0.00009 -0.00006 -0.00008 -0.00007 -0.00002 -0.00007 -0.00007 -0.00003 -0.00007 0.00021 0.00024 0.00018 0.00020 -0.00168 -0.00153 -0.00152 -0.00163 -0.00149 -0.00147 -0.00133 -0.00119 -0.00117 0.00028 -0.00032 -0.00031 -0.00006 -0.00013 0.00009 0.00000 0.00011 -0.00004 0.00011 -0.00002 -0.00016 -0.00002 0.00011 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00013 -0.00004 0.00009 -0.00005 0.00005 -0.00006 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00009 0.00008 0.00031 -0.00018 -0.00013 0.00012 0.00009 -0.00021 0.00000 0.00008 -0.00007 -0.00002 -0.00016 0.00017 -0.00032 0.00000 0.00032 -0.00005 -0.00006 0.00006 0.00004 0.00000 0.00003 0.00011 0.00012 0.00002 -0.00011 -0.00001 -0.00011 -0.00009 0.00007 0.00000 -0.00005 0.00002 0.00005 0.00000 0.00046 -0.00070 -0.00069 -0.00075 -0.00032 0.00002 -0.00021 0.00014 0.00016 0.00012 0.00004 0.00000 0.00018 0.00048 -0.00020 0.00010 0.00342 0.00339 0.00318 0.00378 0.00376 0.00355 0.00008 0.00011 -0.00022 -0.00019 -0.00058 -0.00010 -0.00028 0.00020 0.00015 0.00006 0.00019 0.00010 -0.00009 -0.00006 -0.00009 -0.00013 -0.00010 -0.00014 -0.00026 -0.00016 -0.00027 -0.00018 0.00013 0.00006 0.00017 -0.00002 -0.00009 0.00002 0.00022 0.00015 0.00025 0.00048 -0.00039 -0.00031 0.00024 -0.00025 0.00006 0.00003 0.00019 0.00005 0.00039 0.00022 -0.00012 0.00003 0.00044 0.00009 0.00003 0.00004 -0.00004 0.00005 0.00003 0.00001 0.00012 0.00007 0.00000 0.00004 0.00004 0.00008 -0.00022 0.00015 0.00000 -0.00015 0.00005 -0.00009 0.00003 0.00000 -0.00015 0.00017 -0.00012 -0.00017 0.00029 0.00048 -0.00018 -0.00030 0.00022 0.00023 -0.00045 0.00008 -0.00012 0.00004 0.00001 -0.00038 0.00036 -0.00028 -0.00013 0.00041 -0.00009 -0.00010 0.00008 0.00005 0.00000 0.00006 0.00013 0.00017 0.00029 -0.00031 0.00000 -0.00023 -0.00009 0.00026 -0.00010 -0.00003 -0.00006 0.00001 0.00100 0.00104 -0.00176 -0.00194 -0.00198 -0.00023 0.00007 -0.00005 0.00024 0.00007 0.00003 -0.00011 -0.00015 0.00023 0.00047 -0.00010 0.00014 0.00440 0.00441 0.00400 0.00471 0.00472 0.00431 -0.00012 -0.00005 -0.00035 -0.00028 0.00072 0.00077 0.00096 0.00100 0.00008 -0.00003 0.00013 0.00001 -0.00016 -0.00009 -0.00016 -0.00020 -0.00013 -0.00020 -0.00005 0.00007 -0.00010 0.00003 -0.00155 -0.00147 -0.00135 -0.00165 -0.00158 -0.00145 -0.00111 -0.00104 -0.00092 2.61828 2.82612 2.41447 2.38310 2.62926 2.64669 1.93077 2.63065 2.86169 2.81856 2.82629 2.60200 2.85471 2.78258 2.06610 2.09036 2.08888 2.07924 2.09225 2.09212 2.07951 2.89397 2.08747 2.08190 2.09043 2.08352 2.08403 2.04221 2.15459 2.05773 2.07079 2.08158 2.01743 2.18354 2.11419 2.08738 2.07988 2.07048 2.02717 2.18548 2.16059 2.12477 1.99721 2.14310 2.09721 2.04245 1.93384 1.94441 1.92166 1.88460 1.87773 1.89980 2.15314 1.93269 2.19720 1.94649 1.94662 1.92367 1.88169 1.88087 1.88188 1.91760 1.90115 1.80375 1.95170 1.95717 1.92625 1.91619 1.92680 1.93464 1.90150 1.89214 1.89183 -0.19211 2.96736 -1.46504 0.67837 2.72657 0.00434 -3.10074 3.13245 0.02737 -0.03230 3.11889 3.12287 -0.00912 0.07242 -3.13292 -3.10943 -0.03159 1.71790 -0.38065 -2.49016 -1.38475 2.79988 0.69037 2.99090 -0.11336 -0.08722 3.09171 2.32195 -0.80122 -0.88213 2.27788 -0.01817 -3.12750 3.11287 0.00354 1.05948 -1.04552 -3.13528 -2.07179 2.10639 0.01662 -3.01853 0.09175 0.08658 -3.08632 -3.01033 -0.91365 1.18286 1.15957 -3.02694 -0.93043 -1.01485 1.08182 -3.10485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000026 0.008438 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.898966e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 8 11 5 7 15 6 10 8 11 9 12 9 16 17 18 19 20 21 22 14 23 24 25 26 27 1.3853 1.4957 1.2778 1.261 1.3915 1.4005 1.0217 1.392 1.5143 1.4913 1.4955 1.377 1.5106 1.4722 1.0933 1.1062 1.1054 1.1003 1.1071 1.1071 1.1004 1.5314 1.1046 1.1017 1.1062 1.1025 1.1028 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 5 5 7 4 4 6 5 5 8 4 4 9 2 2 6 7 7 8 5 5 5 17 17 18 1 1 3 7 7 7 20 20 21 1 1 1 14 14 23 13 13 13 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 15 15 6 10 10 8 11 11 9 12 12 6 9 9 8 16 16 17 18 19 18 19 19 3 6 6 20 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 117.0224 123.4401 117.8993 118.6561 119.2629 115.5951 125.1058 121.1344 119.607 119.1586 118.6365 116.1582 125.2026 123.7649 121.7507 114.449 122.7778 120.148 117.0497 110.796 111.4134 110.1009 107.9792 107.608 108.8294 123.3818 110.7428 125.8666 111.5313 111.5385 110.2135 107.8103 107.766 107.8204 109.8629 108.9181 103.3305 111.8419 112.1375 110.3787 109.7946 110.3824 110.8525 108.9496 108.4148 108.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 7 7 15 15 5 5 15 15 4 4 10 10 4 4 4 6 6 6 5 5 11 11 5 5 8 8 4 4 12 12 4 4 4 9 9 9 2 2 6 6 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 14 14 3 6 14 23 24 6 10 6 10 9 12 9 12 8 11 8 11 17 18 19 17 18 19 2 9 2 9 1 3 1 3 8 16 8 16 20 21 22 20 21 22 7 16 7 16 25 26 27 25 26 27 25 26 -11.0642 169.9578 -83.8399 38.9789 156.3344 0.262 -177.6629 179.479 1.5541 -1.8549 178.6977 178.9337 -0.5137 4.1362 -179.5302 -178.1515 -1.8179 98.1767 -22.062 -142.905 -79.6104 160.1509 39.3079 171.3726 -6.4921 -4.9771 177.1582 132.9963 -45.9507 -50.5973 130.4557 -1.046 -179.1909 178.347 0.2021 60.7129 -59.8987 -179.6293 -118.6935 120.6948 0.9642 -172.9461 5.2528 4.9663 -176.8348 -172.3904 -52.2641 67.8501 66.5329 -173.3409 -53.2266 -58.083 62.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967491 0.000000 2.262027 3.797332 0.000000 4.567866 4.071339 4.426707 0.000000 3.401985 3.605691 3.073173 1.401602 0.000000 2.332763 2.381436 2.416259 2.402708 1.369856 0.000000 4.917891 3.579978 5.141401 1.420756 2.455217 2.820595 0.000000 2.947094 1.214882 3.533193 2.859287 2.492372 1.479974 2.483103 0.000000 4.277976 2.356917 4.793542 2.399350 2.813745 2.478633 1.351431 1.475131 0.000000 3.915511 4.898760 3.087024 2.451549 1.489583 2.523548 3.780197 3.886788 4.298690 0.000000 1.369723 2.865716 1.213938 3.756208 2.465434 1.475140 4.295407 2.532313 3.834226 2.939199 0.000000 6.371257 4.876867 6.596460 2.457397 3.769008 4.305135 1.491079 3.885717 2.522670 4.898468 5.779279 0.000000 1.465293 4.004596 2.724235 5.983214 4.742178 3.700082 6.363880 4.261672 5.660431 5.015487 2.427553 7.825593 0.000000 2.425540 3.835380 3.226233 6.659173 5.489155 4.260165 6.834490 4.461103 5.919994 5.958926 3.076330 8.296021 1.513900 0.000000 5.407173 5.087746 5.107079 1.017417 2.101005 3.318143 2.114567 3.876459 3.310445 2.598263 4.563909 2.593929 6.792084 7.553186 0.000000 4.974934 2.580838 5.670705 3.406815 3.901889 3.449951 2.140860 2.171588 1.089296 5.387735 4.690351 2.804647 6.278682 6.368780 4.239645 0.000000 3.840090 5.328174 3.442506 3.056166 2.151665 2.995848 4.329768 4.362694 4.817153 1.102719 3.196125 5.409876 4.860005 6.022357 3.150494 5.882510 0.000000 5.006180 5.739825 4.022530 2.615012 2.188613 3.425532 4.026586 4.658198 4.809517 1.096414 3.982095 4.884248 6.099927 7.011010 2.346622 5.882665 1.775983 0.000000 3.781661 5.003304 2.371436 3.315347 2.148953 2.735004 4.539727 4.168604 4.850828 1.113216 2.659234 5.752822 4.645821 5.493190 3.560453 5.918867 1.768003 1.766858 0.000000 7.027812 5.515426 6.923766 2.785629 4.124770 4.808677 2.162873 4.516371 3.243835 5.092030 6.259701 1.100510 8.461904 8.889595 2.670273 3.555513 5.741667 4.875439 5.885970 0.000000 6.708175 5.568198 7.079577 2.774754 4.102372 4.786538 2.163940 4.532887 3.255797 5.058652 6.223609 1.100292 8.172974 8.803527 2.661796 3.572884 5.382570 4.982214 6.037356 1.780660 0.000000 6.817912 4.934508 7.227159 3.403506 4.600208 4.884713 2.154021 4.143272 2.670334 5.851213 6.341622 1.103449 8.246167 8.583254 3.674209 2.495945 6.351037 5.923969 6.653925 1.762565 1.762686 0.000000 2.099470 4.801580 2.479545 6.215374 4.872227 4.041454 6.811286 4.893187 6.272061 4.819020 2.623095 8.279476 1.103407 2.195366 6.922071 7.004651 4.616237 5.856012 4.280391 8.829294 8.598826 8.813995 0.000000 1.991040 4.497928 3.715759 6.460679 5.307227 4.317015 6.777654 4.767673 6.067379 5.599762 3.240193 8.182500 1.104899 2.199150 7.253670 6.617308 5.265171 6.690490 5.380331 8.919326 8.422219 8.559476 1.821989 0.000000 3.373850 4.815892 4.172162 7.735264 6.552556 5.341096 7.902719 5.514974 6.959659 6.950513 4.123729 9.355730 2.175312 1.093998 8.621609 7.351852 6.942223 8.006247 6.443126 9.970135 9.845228 9.613261 2.675086 2.515675 0.000000 2.548422 3.108316 3.694106 6.456058 5.446274 4.114160 6.404298 3.947551 5.344309 6.175142 3.248365 7.812516 2.165019 1.102716 7.413787 5.637310 6.301635 7.219148 5.856895 8.458581 8.361027 7.973254 3.089729 2.618930 1.777576 0.000000 2.839112 3.914558 2.801470 6.577321 5.379587 4.202741 6.817811 4.488736 5.955203 5.783261 2.987724 8.288024 2.172853 1.099392 7.446025 6.453483 6.011897 6.768524 5.170370 8.759237 8.884322 8.616745 2.471525 3.110142 1.775177 1.761641 0.000000 1.3445776 0.4369253 0.3520603 -9.97651 -9.97069 -9.96389 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78447 -18.74912 -18.71382 -14.06556 -10.01749 -9.97651 -9.97069 -9.96389 -9.94116 -9.91831 -9.91033 -9.90954 -9.89958 -9.87167 -1.01594 -0.94561 -0.93269 -0.90778 -0.76044 -0.73349 -0.69184 -0.67901 -0.64982 -0.59734 -0.56775 -0.55923 -0.52325 -0.48678 -0.47256 -0.44566 -0.42147 -0.41334 -0.40817 -0.39640 -0.39574 -0.38816 -0.38421 -0.37253 -0.36017 -0.35560 -0.34937 -0.33931 -0.33136 -0.32324 -0.32258 -0.30879 -0.27761 -0.24484 -0.24228 -0.22204 -0.19735 -0.17819 -0.05922 -0.04851 -0.01385 0.03057 0.07551 0.07852 0.09355 0.09676 0.11096 0.11850 0.11980 0.12551 0.13211 0.14445 0.15302 0.16099 0.16460 0.17250 0.17844 0.19091 0.19223 0.20212 0.21722 0.21965 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0.74283 0.48110 0.88953 0.89895 0.87338 -0.04013 -0.01011 0.16646 1.17443 0.81403 0.76931 0.27007 0.92591 0.83167 0.79920 -0.10149 0.01151 0.11343 1.17445 0.81385 0.78611 0.24954 0.91113 0.86180 0.77269 0.03675 0.09081 0.14753 1.17431 0.81399 0.74824 0.56061 0.90950 0.89890 0.84106 0.06316 0.19315 0.24726 1.17412 0.81431 0.72048 0.72050 0.94968 0.89253 0.92055 0.24072 0.17475 0.20687 1.17449 0.81375 0.79873 0.28292 0.92313 0.74659 0.82659 0.08955 0.16321 0.06352 1.17414 0.81431 0.72249 0.72735 0.87552 0.94351 0.93597 0.14038 0.25972 0.22941 1.17442 0.81419 0.75328 0.58950 0.66983 0.93787 0.98095 0.05141 0.10340 0.18422 1.17419 0.81438 0.72797 0.67243 0.92995 0.86452 0.94257 0.21305 0.11356 0.23676 0.49656 0.19231 0.51149 0.23093 0.50551 0.23790 0.51241 0.27036 0.49710 0.20275 0.50841 0.25066 0.50861 0.25160 0.50717 0.23217 0.51234 0.26325 0.51569 0.27024 0.51260 0.27192 0.50464 0.23370 0.51031 0.24402 4.7547 -4.3969 -0.4837 6.4941 -59.4592 -80.6112 -86.7354 -3.6565 -4.2138 0.2677 16.1427 -5.0092 -11.1335 -3.6565 -4.2138 0.2677 48.0489 25.2843 -65.2963 21.2953 8.7440 3.6188 17.0110 14.5545 -33.4490 12.5231 -2661.4187 -731.6965 -478.4915 26.2837 -27.6480 55.8155 -155.1762 12.3243 -159.0023 -588.7092 -570.5073 -197.9119 -39.8267 8.8998 22.2291 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891782 0.000000 2.330501 3.970477 0.000000 4.664111 4.118929 4.404667 0.000000 3.525720 3.685718 3.054048 1.391475 0.000000 2.371281 2.444419 2.456873 2.401540 1.391979 0.000000 5.001017 3.656643 5.179706 1.400535 2.458769 2.844057 0.000000 2.931101 1.277849 3.637872 2.845340 2.511622 1.491308 2.501724 0.000000 4.296905 2.404243 4.869633 2.388736 2.827907 2.491771 1.376981 1.472245 0.000000 4.114035 5.015928 3.044559 2.459664 1.514314 2.579768 3.789279 3.940808 4.334862 0.000000 1.385284 2.942058 1.260956 3.771272 2.496200 1.495491 4.339458 2.575609 3.873368 3.002587 0.000000 6.483214 4.965103 6.644356 2.471625 3.789759 4.348454 1.510634 3.921949 2.564438 4.910202 5.842506 0.000000 1.495729 3.987583 2.782161 6.087345 4.863372 3.759351 6.471902 4.299287 5.720999 5.199682 2.457438 7.963342 0.000000 2.477655 3.900712 3.395308 6.780811 5.635478 4.379952 6.979838 4.576529 6.037783 6.151820 3.195948 8.462141 1.531364 0.000000 5.519714 5.139434 5.050942 1.021707 2.076186 3.314398 2.092319 3.866821 3.306921 2.566000 4.570150 2.597421 6.906828 7.674632 0.000000 5.001089 2.645959 5.788452 3.387416 3.921159 3.481613 2.145583 2.196986 1.093288 5.427659 4.757033 2.811796 6.358110 6.514701 4.222141 0.000000 4.101754 5.443519 3.413823 3.050292 2.169372 3.045041 4.319821 4.408777 4.836276 1.106159 3.272761 5.399927 5.123372 6.290081 3.106956 5.907509 0.000000 5.199369 5.820636 4.002947 2.566228 2.176516 3.456859 3.960397 4.668725 4.785136 1.105366 4.047607 4.806306 6.293201 7.197422 2.245990 5.850644 1.788925 0.000000 3.961602 5.129356 2.332051 3.305919 2.156173 2.792071 4.545507 4.231526 4.888993 1.100305 2.730878 5.758835 4.808474 5.668142 3.510984 5.968351 1.780623 1.793763 0.000000 7.117753 5.595777 6.943644 2.792392 4.128174 4.840381 2.176105 4.545560 3.284443 5.081258 6.304692 1.107148 8.565979 9.009391 2.664749 3.567006 5.712657 4.775361 5.865532 0.000000 6.849053 5.661142 7.101791 2.786745 4.112385 4.821508 2.176149 4.566932 3.295167 5.046813 6.278746 1.107088 8.342950 9.003504 2.660240 3.587187 5.344876 4.877281 6.018432 1.789197 0.000000 6.886575 4.991659 7.277702 3.396224 4.604480 4.905964 2.154457 4.155598 2.686294 5.854682 6.387151 1.100424 8.349927 8.723297 3.667282 2.479414 6.333291 5.841106 6.654163 1.783315 1.783883 0.000000 2.128071 4.779811 2.451894 6.279092 4.949216 4.061002 6.876501 4.901331 6.298894 4.963596 2.603157 8.373651 1.104604 2.196337 6.994343 7.052141 4.847989 6.027243 4.408557 8.890221 8.719060 8.877304 0.000000 2.052026 4.499850 3.756504 6.640862 5.487787 4.416184 6.961610 4.846391 6.188508 5.833860 3.279586 8.407478 1.101695 2.197795 7.452116 6.755589 5.582249 6.939126 5.570237 9.110097 8.690507 8.748526 1.811467 0.000000 3.434101 4.961597 4.228154 7.853029 6.671245 5.452392 8.081251 5.678244 7.135918 7.075125 4.193767 9.564589 2.171645 1.106184 8.727425 7.586206 7.150950 8.125145 6.521056 10.113611 10.090794 9.819852 2.579307 2.527691 0.000000 2.672285 3.347050 4.032507 6.765991 5.775719 4.420248 6.743152 4.256024 5.649976 6.531822 3.533392 8.169787 2.176401 1.102531 7.723901 5.961464 6.697838 7.565835 6.192814 8.782463 8.743414 8.298419 3.104219 2.559670 1.797587 0.000000 2.804099 3.848372 2.957213 6.537080 5.386320 4.192319 6.787166 4.453844 5.904228 5.867790 3.028407 8.266661 2.182535 1.102777 7.405057 6.426545 6.179792 6.843122 5.268529 8.691561 8.894644 8.566150 2.509944 3.110696 1.791776 1.788566 0.000000 1.3140131 0.4251498 0.3387858 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5627 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.06D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.081508657828 -667.454784433649 0.626724224179 -668.090996783883 -0.636212350234 -668.387812216788 -0.296815432905 -668.404389973555 -0.016577756767 -668.444999951028 -0.040609977474 -668.446610391811 -0.001610440783 -668.446723556220 -0.000113164408 -668.446774063605 -0.000050507386 -668.446780928530 -0.000006864925 -668.446786164156 -0.000005235626 -668.446787994362 -0.000001830206 -668.446742702012 0.000045292350 -668.446742912027 -0.000000210015 -668.446742895614 0.000000016413 -668.446742954169 -0.000000058554 -668.446742964166 -0.000000009997 -668.446742964845 -0.000000000679 -668.446742964861 -0.000000000017 -668.446742964880 -0.000000000018 -668.446742964883 -0.000000000003 -668.446742965 21 6.660160671364e+02 -3.366527767586e+03 1.129850917751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87063899e+00 -1.72988157e+00 -1.90296401e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012359844 0.001234128 0.016680157 -0.054611994 0.066257216 0.024677125 -0.027996055 -0.004852616 -0.062309889 -0.009719888 0.017612777 0.009897799 0.021357024 -0.004531715 -0.005469628 0.003432825 0.006931727 0.004538800 0.008457933 -0.025006511 -0.013866062 0.050804800 -0.057105959 -0.019854797 -0.016363731 0.011630679 0.005895916 -0.016995958 -0.009833503 -0.012374203 0.019770922 -0.001266877 0.040560832 0.012582992 0.005930086 0.005300488 -0.003558645 -0.006954466 0.008381780 0.000012920 0.011841796 -0.003398195 0.000837233 -0.001968747 -0.001088560 0.004442753 0.001194688 0.000871150 0.000335817 -0.002206545 0.002266185 0.007347974 -0.000123878 -0.000232499 0.004978580 -0.000083490 0.004765893 0.001381018 -0.001364229 -0.004466038 0.000504128 -0.004853625 0.000826571 -0.002649424 -0.000031863 -0.000475636 -0.003216314 -0.000098309 0.000239871 -0.006365236 0.001010096 -0.002955855 -0.007376333 -0.000775702 0.001777211 0.000516119 -0.001500568 0.002990444 -0.000269305 -0.001084588 -0.003178860 0.066257216 0.017629364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.460611506040 -668.460629807047 -0.000018301007 -668.460627049051 0.000002757996 -668.460630195011 -0.000003145960 -668.460630245775 -0.000000050764 -668.460630271183 -0.000000025409 -668.460630272471 -0.000000001287 -668.460630272529 -0.000000000059 -668.460630272540 -0.000000000011 -668.460630272553 -0.000000000013 -668.460630273 10 6.652996197944e+02 -3.341891275031e+03 1.118012388454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790169 -18.749128 -18.710180 -14.072158 -10.021727 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13243 0.85925 0.95476 0.89696 1.01973 1.24886 1.14222 0.20923 0.45785 0.31067 1.13253 0.85918 0.97277 0.86542 1.22647 1.08871 1.05239 0.37969 0.30904 0.37029 1.13252 0.85917 0.97247 0.86804 1.25434 1.02860 1.09412 0.39833 0.38301 0.27860 1.15913 0.83115 0.82732 0.74456 0.98844 1.04183 1.09616 0.12178 0.25665 0.35832 1.17444 0.81390 0.76459 0.33262 0.82477 0.89386 0.81912 0.02887 0.02663 0.09436 1.17426 0.81386 0.74090 0.51748 0.87917 0.88685 0.86485 -0.03435 -0.00756 0.14921 1.17444 0.81407 0.76830 0.29221 0.91963 0.82679 0.80016 -0.09637 0.03417 0.11720 1.17453 0.81390 0.78264 0.29418 0.89824 0.84286 0.76333 0.03047 0.08209 0.15493 1.17435 0.81402 0.74880 0.56561 0.90421 0.88839 0.83818 0.04893 0.19663 0.24029 1.17415 0.81431 0.72198 0.72405 0.95338 0.87985 0.91528 0.22795 0.17256 0.20352 1.17459 0.81379 0.79702 0.31432 0.90316 0.73667 0.80895 0.08682 0.17305 0.05642 1.17417 0.81433 0.72247 0.72995 0.86330 0.94246 0.93526 0.13672 0.25183 0.22875 1.17445 0.81419 0.75178 0.60494 0.65650 0.93433 0.98153 0.05732 0.10665 0.17684 1.17423 0.81440 0.72849 0.67452 0.91679 0.86183 0.94020 0.19077 0.11608 0.24236 0.49563 0.19142 0.50973 0.23710 0.50414 0.24201 0.51041 0.28514 0.49989 0.19197 0.50576 0.25536 0.50594 0.25645 0.50791 0.23148 0.51085 0.26083 0.51632 0.26574 0.50768 0.28707 0.50636 0.24152 0.50884 0.24724 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.231953 -0.256487 -0.269198 -0.425326 0.226818 0.015336 0.349397 0.162837 -0.419401 -0.787020 0.135207 -0.799233 -0.258528 -0.659656 0.312951 0.253166 0.253851 0.204448 0.308133 0.238881 0.237616 0.260615 0.228325 0.217940 0.205249 0.252118 0.243915 0.00000 1.97564064e+00 -1.71732351e+00 -3.39251881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0216 -4.3650 -0.8623 6.7092 -57.0703 -81.4313 -87.5551 -4.3866 -4.6815 -0.8730 18.2819 -6.0790 -12.2028 -4.3866 -4.6815 -0.8730 44.0635 29.6213 -74.3646 22.8575 11.8088 1.7249 17.4301 15.4906 -35.4619 14.7130 -2703.0919 -747.3500 -503.0621 38.2410 -21.5084 68.5804 -173.2786 29.3849 -175.5160 -613.5577 -588.8827 -208.4948 -45.1633 12.7462 26.2541 0 -668.4606303 4.278E-9 4.731E-5 13.592139,-4.5196207,-9.0725183,-3.2613622,-3.4805929,-0.6490206 C01 [X(C10H13N1O3)] 1.9756406 -1.7173235 -0.3392519 @ -0.000155374 0.000014728 0.000110712 0.000117339 -0.000069229 -0.000032629 -0.000065081 0.000000531 -0.000003764 -0.000070629 -0.000005041 -0.000036398 0.000096772 -0.000004291 -0.000041971 -0.000018728 -0.000013436 0.000038860 -0.000017217 0.000048083 0.000028770 -0.000161836 0.000107111 0.000086916 0.000054961 -0.000047596 -0.000035336 0.000009571 -0.000013255 -0.000022890 0.000115173 -0.000014181 -0.000115104 0.000022831 -0.000001563 0.000012929 0.000110484 -0.000019736 -0.000000165 -0.000001246 0.000028321 -0.000011228 0.000009163 0.000003009 0.000000799 -0.000007105 0.000011348 0.000007770 -0.000028887 0.000013789 -0.000013771 0.000023483 -0.000013207 0.000027974 0.000014722 0.000010480 0.000002513 -0.000005645 0.000002194 -0.000001570 -0.000008101 -0.000001395 -0.000000366 -0.000003659 -0.000001928 -0.000000424 -0.000012769 -0.000005162 -0.000007748 -0.000010858 -0.000014440 -0.000004443 0.000000538 -0.000011353 0.000006893 -0.000005181 -0.000000108 0.000006046 -0.000002719 -0.000003671 -0.000002374 182.11189999999993 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000291453 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28242.inp" -scrdir="/scratch/" chk=000291453-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 000291453 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 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000249 0.000054 0.166315 0.033177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.1186497254 166 388 166 52 52 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 27 27 27 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891783 0.000000 2.330500 3.970477 0.000000 4.664110 4.118928 4.404667 0.000000 3.525719 3.685718 3.054048 1.391474 0.000000 2.371281 2.444419 2.456873 2.401539 1.391978 0.000000 5.001017 3.656643 5.179706 1.400536 2.458769 2.844056 0.000000 2.931101 1.277849 3.637871 2.845340 2.511622 1.491307 2.501724 0.000000 4.296905 2.404243 4.869633 2.388737 2.827907 2.491771 1.376981 1.472246 0.000000 4.114035 5.015929 3.044560 2.459664 1.514315 2.579768 3.789280 3.940808 4.334863 0.000000 1.385284 2.942058 1.260955 3.771272 2.496200 1.495492 4.339459 2.575609 3.873368 3.002587 0.000000 6.483214 4.965102 6.644356 2.471626 3.789759 4.348453 1.510634 3.921948 2.564437 4.910201 5.842505 0.000000 1.495729 3.987584 2.782161 6.087344 4.863372 3.759351 6.471902 4.299287 5.720999 5.199683 2.457438 7.963341 0.000000 2.477655 3.900712 3.395307 6.780811 5.635477 4.379952 6.979838 4.576528 6.037783 6.151820 3.195947 8.462141 1.531364 0.000000 5.519714 5.139433 5.050942 1.021707 2.076186 3.314398 2.092319 3.866821 3.306921 2.566000 4.570151 2.597421 6.906828 7.674632 0.000000 5.001090 2.645958 5.788453 3.387417 3.921159 3.481613 2.145583 2.196986 1.093288 5.427660 4.757034 2.811795 6.358111 6.514701 4.222141 0.000000 4.101754 5.443519 3.413824 3.050292 2.169373 3.045041 4.319821 4.408777 4.836277 1.106160 3.272762 5.399926 5.123372 6.290082 3.106956 5.907510 0.000000 5.199369 5.820636 4.002948 2.566227 2.176516 3.456859 3.960397 4.668725 4.785136 1.105365 4.047607 4.806306 6.293202 7.197422 2.245989 5.850644 1.788926 0.000000 3.961601 5.129356 2.332052 3.305918 2.156174 2.792071 4.545507 4.231526 4.888993 1.100305 2.730878 5.758835 4.808473 5.668141 3.510984 5.968352 1.780624 1.793764 0.000000 7.117753 5.595777 6.943644 2.792393 4.128174 4.840381 2.176105 4.545560 3.284443 5.081258 6.304693 1.107148 8.565979 9.009391 2.664749 3.567005 5.712657 4.775361 5.865532 0.000000 6.849053 5.661142 7.101792 2.786745 4.112385 4.821508 2.176149 4.566932 3.295166 5.046813 6.278747 1.107088 8.342950 9.003504 2.660240 3.587187 5.344875 4.877280 6.018432 1.789198 0.000000 6.886575 4.991659 7.277702 3.396224 4.604480 4.905964 2.154457 4.155598 2.686294 5.854682 6.387152 1.100424 8.349927 8.723297 3.667282 2.479414 6.333291 5.841105 6.654162 1.783315 1.783883 0.000000 2.128071 4.779811 2.451894 6.279092 4.949216 4.061002 6.876502 4.901331 6.298895 4.963597 2.603157 8.373650 1.104604 2.196337 6.994343 7.052141 4.847989 6.027243 4.408556 8.890221 8.719060 8.877304 0.000000 2.052026 4.499850 3.756503 6.640861 5.487786 4.416184 6.961610 4.846391 6.188508 5.833860 3.279586 8.407477 1.101695 2.197795 7.452116 6.755590 5.582249 6.939126 5.570236 9.110097 8.690506 8.748526 1.811467 0.000000 3.434101 4.961598 4.228153 7.853029 6.671244 5.452392 8.081251 5.678244 7.135919 7.075125 4.193766 9.564588 2.171644 1.106184 8.727425 7.586206 7.150950 8.125145 6.521055 10.113611 10.090794 9.819852 2.579306 2.527691 0.000000 2.672285 3.347051 4.032507 6.765991 5.775718 4.420249 6.743152 4.256024 5.649976 6.531823 3.533392 8.169786 2.176401 1.102531 7.723901 5.961464 6.697838 7.565835 6.192814 8.782464 8.743414 8.298419 3.104219 2.559671 1.797587 0.000000 2.804100 3.848373 2.957213 6.537080 5.386320 4.192320 6.787166 4.453844 5.904228 5.867790 3.028407 8.266660 2.182535 1.102777 7.405057 6.426545 6.179793 6.843123 5.268529 8.691562 8.894644 8.566150 2.509945 3.110697 1.791776 1.788565 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,13,9,7,5,8,6,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:27OO1O1NC3C3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s6;s7s8;s5;s1s3s6;s7;s1;s13;s4;s9;s10;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3140131 0.4251498 0.3387858 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= 6105 NPrTT= 31209 LenC2= 5627 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.06D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.086653491077 -668.083202545709 0.003450945368 -668.020449463282 0.062753082427 -666.241246065455 1.779203397827 -666.241220176212 0.000025889243 -666.427020108445 -0.185799932233 -666.975009343645 -0.547989235200 -662.766862787688 4.208146555956 -667.941825349609 -5.174962561921 -668.007963212015 -0.066137862406 -668.118135118194 -0.110171906179 -668.333592925792 -0.215457807597 -668.438658812495 -0.105065886703 -668.458454345438 -0.019795532944 -668.460305077456 -0.001850732017 -668.460606636032 -0.000301558576 -668.460633000648 -0.000026364616 -668.460634541208 -0.000001540561 -668.460634748801 -0.000000207592 -668.460634791988 -0.000000043187 -668.460634799206 -0.000000007218 -668.460634799582 -0.000000000377 -668.460634799646 -0.000000000063 -668.460634799645 0.000000000001 -668.460634800 24 6.652995562944e+02 -3.341891217517e+03 1.118012376698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407283. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 3.22D+02 1.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 1.56D+02 2.54D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 4.36D-01 7.08D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.85D-04 1.24D-03. 51 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.96D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 2.46D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 5.46D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.007 -9.871 132.698 -1.667 -0.509 76.722 299.334 -60.012 282.160 -12.511 -10.076 134.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.600S 2018-04-11T04:48:22.000+02:00 -18.79016 -18.74912 -18.71017 -14.07216 -10.02172 -9.98236 -9.97631 -9.96624 -9.94316 -9.92469 -9.92013 -9.91384 -9.90702 -9.87658 -0.99461 -0.92043 -0.91619 -0.90284 -0.75888 -0.73020 -0.68857 -0.67913 -0.64872 -0.59756 -0.57105 -0.56035 -0.52323 -0.48670 -0.46608 -0.44088 -0.42279 -0.41061 -0.40585 -0.39605 -0.39324 -0.38578 -0.37875 -0.37627 -0.36373 -0.35352 -0.34792 -0.33862 -0.32712 -0.31894 -0.31336 -0.30801 -0.27801 -0.24530 -0.24094 -0.21962 -0.19452 -0.17191 -0.07107 -0.05469 -0.01709 0.02454 0.06601 0.07556 0.08753 0.09160 0.10739 0.11396 0.11719 0.12053 0.13038 0.14588 0.15089 0.15402 0.16170 0.17161 0.17919 0.18371 0.18724 0.19550 0.20460 0.21260 0.22675 0.22762 0.23475 0.24057 0.24788 0.25622 0.26970 0.27541 0.28259 0.28899 0.29434 0.30101 0.31211 0.32011 0.32973 0.34202 0.35530 0.35783 0.36579 0.37695 0.39101 0.40693 0.41832 0.43477 0.44147 0.44559 0.45790 0.47035 0.47886 0.49817 0.50784 0.52578 0.55465 0.56247 0.59227 0.61413 0.65159 0.67222 0.68200 0.69436 0.78397 0.78717 0.79698 0.81288 0.83342 0.84096 0.86030 0.87867 0.88676 0.89794 0.91294 0.93497 0.96760 0.98286 1.00044 1.00656 1.04018 1.05107 1.06909 1.07798 1.09071 1.09751 1.10934 1.11838 1.14121 1.15834 1.19386 1.22619 1.26034 1.28214 1.29295 1.31319 1.37789 1.68492 1.70021 1.76117 22.31103 22.47805 22.50320 22.55719 22.57224 22.60941 22.61634 22.62959 22.69936 22.73432 31.45622 41.51497 41.55961 41.59984 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.232013 -0.256481 -0.269247 -0.425291 0.226846 0.015166 0.349354 0.162908 -0.419405 -0.787089 0.135418 -0.799300 -0.258479 -0.659743 0.312949 0.253185 0.253873 0.204470 0.308144 0.238895 0.237629 0.260624 0.228317 0.217939 0.205263 0.252130 0.243938 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 O O O N C C C C C C C C C C -0.232013 -0.256481 -0.269247 -0.112342 0.226846 0.015166 0.349354 0.162908 -0.166220 -0.020603 0.135418 -0.062152 0.187777 0.041589 0.00000 -2.11260741e+00 1.42328429e+00 6.91306640e-01 1.75007177e+02 -9.87086053e+00 1.32697710e+02 -1.66718287e+00 -5.09420691e-01 7.67224454e+01 -5.5805 -0.0011 -0.0009 -0.0006 7.0501 10.9642 33.6610 51.6756 54.3085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3708 51.6672 54.2343 62.8290 82.7996 101.5526 150.1838 169.0318 192.4581 206.3392 216.6723 276.2342 285.9233 313.4578 359.8362 404.2325 433.6418 509.9774 536.9442 551.7275 578.1549 584.9373 600.1931 617.1572 694.9044 735.1440 773.7857 821.0423 832.3280 868.9955 944.9693 971.3461 996.3663 1026.2665 1046.5615 1050.1511 1050.7701 1074.9839 1097.0482 1157.0138 1162.2051 1210.7567 1270.6859 1274.3185 1329.6218 1350.9450 1356.2128 1392.4267 1402.8114 1405.3419 1447.1627 1456.5153 1458.4716 1459.7273 1468.1228 1484.2471 1487.6836 1497.2002 1545.6884 1595.6507 1605.4865 1660.8763 2975.8957 2985.6289 2994.4146 3026.6593 3050.3432 3066.9638 3089.3335 3097.4712 3115.0445 3115.5603 3121.1508 3174.8046 3544.4389 3.1421 3.7971 1.3714 3.1582 2.9818 1.0975 3.0681 2.8258 3.2497 1.7120 2.9623 2.4878 5.6988 3.4104 4.1083 5.2869 4.0501 5.6700 4.0872 4.6522 4.6062 3.8037 4.6769 1.2678 5.6642 3.2989 3.5215 1.4118 3.6297 1.5251 1.8203 4.5678 2.6821 1.5834 1.7886 1.5950 3.1065 2.5226 2.1483 1.6817 3.9495 1.9904 4.5668 1.1566 2.6383 1.4242 1.9174 1.2235 1.2866 1.2390 1.2157 1.1052 1.1224 1.0849 1.0436 1.0834 1.1917 1.8965 8.5578 8.2307 3.7897 6.6822 1.0394 1.0389 1.0367 1.0594 1.0981 1.0984 1.0996 1.1013 1.0963 1.0970 1.1048 1.0932 1.0775 0.0021 0.0060 0.0024 0.0073 0.0120 0.0067 0.0408 0.0476 0.0709 0.0429 0.0819 0.1118 0.2745 0.1974 0.3134 0.5090 0.4487 0.8688 0.6943 0.8344 0.9072 0.7668 0.9926 0.2845 1.6115 1.0504 1.2423 0.5607 1.4815 0.6786 0.9577 2.5393 1.5688 0.9825 1.1542 1.0364 2.0209 1.7176 1.5233 1.3264 3.1431 1.7191 4.3445 1.1066 2.7481 1.5314 2.0779 1.3977 1.4917 1.4417 1.5001 1.3814 1.4067 1.3620 1.3253 1.4062 1.5539 2.5047 12.0463 12.3471 5.7553 10.8604 5.4235 5.4562 5.4768 5.7177 6.0197 6.0871 6.1832 6.2256 6.2677 6.2741 6.3412 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