Gaussian 09 GINC-KIMIK2069 CBGUSER 000254143 EM64L-G09RevD.01 14-Feb-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 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31656.inp" -scrdir="/scratch/" chk=000254143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 6 7 9 18 5 5 8 9 10 8 11 13 12 14 19 15 20 16 21 17 22 16 23 17 24 25 26 27 28 29 1.41 1.37 1.3701 1.4508 1.2249 1.2171 1.4646 1.4183 1.3927 1.4148 1.4102 1.4127 1.4003 1.4003 1.0912 1.3874 1.0888 1.4 1.086 1.3863 1.0974 1.397 1.0886 1.4089 1.0924 1.0911 1.0885 1.0939 1.093 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 9 3 3 4 1 1 9 1 1 8 5 5 7 2 2 6 6 6 14 7 7 15 9 9 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 18 4 8 8 9 10 10 8 11 11 7 13 13 6 12 12 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 14 25 25 15 26 26 27 28 29 28 29 29 118.1718 117.61 124.5356 117.0209 118.4422 121.0296 117.1543 121.3538 114.6206 124.8124 120.5578 121.9578 119.1286 118.9134 114.4183 126.4152 119.1562 118.906 119.6468 121.4388 119.205 119.8958 120.8976 119.2446 120.9691 119.7847 120.4018 118.3973 121.201 120.156 119.6235 120.2195 120.8804 119.7758 119.3438 121.1832 119.1261 119.6906 120.0389 120.2223 119.7389 110.3682 110.3766 101.289 112.2681 110.8513 111.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 18 18 9 9 9 3 3 4 4 1 1 10 10 1 1 9 9 1 1 11 11 1 1 8 8 5 5 7 7 2 2 6 6 6 6 19 19 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 11 11 24 24 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 9 9 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 10 8 11 6 12 27 28 29 7 13 7 13 2 12 2 12 14 19 14 19 5 13 5 13 15 20 15 20 17 22 17 22 16 21 16 21 16 23 16 23 17 24 17 24 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 26 -77.878 109.8208 176.5265 -4.578 -175.6467 5.5408 60.2154 -64.4718 177.6855 -174.1832 5.6918 6.2115 -173.9135 9.1911 -171.9031 -178.8327 0.0731 172.1514 -6.8089 -0.1232 -179.0835 -0.5318 179.5929 -179.4787 0.646 -179.2479 1.2169 -0.4139 -179.9492 179.5999 -0.3741 -0.5213 179.5048 178.8285 -1.6423 0.0667 179.5959 0.0337 -179.6027 178.9746 -0.6618 0.0504 -179.9843 179.5809 -0.4538 -0.1566 179.7396 -179.6915 0.2047 0.1677 -179.8697 -179.8591 0.1035 0.1068 -179.7888 179.741 -0.1546 0.0725 -179.8902 -179.8929 0.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7720 LenP2D= 25615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.75D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00595 0.01021 0.01604 0.01884 0.01951 0.01957 0.01997 0.02023 0.02046 0.02067 0.02087 0.02093 0.02101 0.02103 0.02108 0.02113 0.02116 0.02126 0.02143 0.02149 0.02182 0.02754 0.09936 0.09989 0.10626 0.15359 0.15891 0.15976 0.15996 0.16000 0.16000 0.16000 0.16003 0.16010 0.16020 0.16368 0.21758 0.22005 0.22383 0.22697 0.22910 0.23608 0.24385 0.24625 0.24991 0.25137 0.26278 0.26591 0.30429 0.32969 0.33769 0.34128 0.34370 0.34460 0.34558 0.34679 0.34699 0.34982 0.35002 0.35088 0.35312 0.38458 0.39637 0.40769 0.41543 0.41851 0.42311 0.43945 0.44246 0.45043 0.45826 0.46039 0.46592 0.46813 0.49639 0.51717 0.52756 0.58624 0.79008 0.94624 RFO step: Lambda=-1.61096708D-07. 1 2 3 0.00207056 0.00000511 0.00000000 0.00000131 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.68959 2.63802 2.63838 2.77180 2.45253 2.43300 2.79485 2.69389 2.65343 2.69335 2.67820 2.67449 2.67517 2.67361 2.06761 2.65812 2.06763 2.67349 2.06743 2.65538 2.06599 2.66724 2.06776 2.67750 2.06979 2.06970 2.06722 2.09131 2.09201 2.07720 2.09489 2.05478 2.15988 2.04133 2.08167 2.10583 2.05830 2.11196 2.07841 2.13583 2.06889 2.14067 2.03874 2.10376 2.02112 2.18843 2.07362 2.09239 2.06612 2.12460 2.10499 2.07558 2.10260 2.09512 2.09936 2.08864 2.10062 2.05716 2.12540 2.08692 2.09265 2.10360 2.10509 2.08198 2.09612 2.10616 2.08125 2.09574 2.08279 2.09603 2.10436 1.93781 1.94233 1.83052 1.91764 1.91746 1.91639 -1.18539 2.08256 2.88091 -0.27228 -3.07877 0.06010 1.03817 -1.10383 3.10824 -2.71107 0.42486 0.45593 -2.69132 0.10507 -3.03398 3.11639 -0.02267 3.03431 -0.09371 0.01954 -3.10847 -0.00188 -3.13761 -3.13232 0.01513 -3.12738 0.01161 0.00268 -3.14152 3.12388 -0.01910 -0.02324 3.11696 -3.12727 0.00181 0.01152 3.14060 -0.00511 -3.14084 3.12244 -0.01329 -0.01264 3.12974 3.13159 -0.00921 0.00250 3.13598 -3.12666 0.00682 0.01316 -3.12635 -3.12699 0.01668 -0.00585 -3.13926 3.12983 -0.00357 0.00468 -3.13900 -3.13770 0.00180 0.00006 -0.00004 0.00002 -0.00001 0.00011 0.00015 -0.00013 -0.00002 -0.00001 0.00009 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00028 -0.00011 -0.00012 -0.00001 -0.00005 -0.00008 -0.00005 -0.00015 -0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00006 -0.00003 0.00010 -0.00002 -0.00003 -0.00002 -0.00012 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00028 -0.00008 -0.00007 -0.00001 0.00006 -0.00013 0.00015 -0.00002 -0.00024 0.00033 -0.00008 -0.00025 -0.00004 0.00029 -0.00006 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00013 0.00024 -0.00011 -0.00006 0.00006 0.00001 -0.00024 0.00019 0.00005 0.00000 -0.00001 0.00001 0.00015 -0.00016 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00007 -0.00002 0.00005 0.00004 -0.00185 -0.00180 0.00129 0.00183 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00191 0.00198 0.00263 0.00270 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00010 0.00078 0.00070 0.00026 0.00018 -0.00058 -0.00061 -0.00004 -0.00007 -0.00025 -0.00020 -0.00018 -0.00013 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00010 -0.00009 -0.00009 0.00002 -0.00006 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00009 0.00013 -0.00002 0.00002 0.00014 -0.00005 0.00006 -0.00001 0.00018 0.00022 -0.00030 -0.00006 0.00000 0.00016 -0.00001 0.00007 0.00003 0.00005 0.00000 0.00008 -0.00003 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00006 0.00003 0.00005 0.00001 -0.00006 -0.00020 0.00015 0.00007 -0.00014 0.00017 -0.00003 0.00008 0.00002 -0.00010 -0.00003 0.00004 -0.00002 -0.00004 0.00003 0.00000 0.00005 0.00006 -0.00010 -0.00002 0.00003 -0.00001 0.00012 -0.00014 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00005 0.00009 -0.00005 -0.00006 -0.00005 -0.00124 -0.00140 0.00180 0.00207 -0.00019 0.00006 0.00008 0.00008 0.00007 0.00165 0.00177 0.00153 0.00164 0.00021 -0.00002 0.00038 0.00015 0.00004 0.00010 -0.00011 -0.00004 0.00052 0.00040 0.00026 0.00014 -0.00035 -0.00029 -0.00008 -0.00002 -0.00021 -0.00020 -0.00010 -0.00009 -0.00034 -0.00022 -0.00008 0.00003 0.00000 0.00005 -0.00007 -0.00001 -0.00002 0.00000 -0.00009 -0.00006 -0.00003 0.00003 -0.00014 -0.00008 -0.00001 0.00005 -0.00002 0.00004 0.00007 0.00001 0.00002 -0.00005 0.00007 0.00001 0.00004 -0.00001 0.00016 -0.00008 0.00007 -0.00005 -0.00010 0.00011 -0.00042 -0.00007 -0.00006 0.00008 -0.00006 -0.00008 -0.00002 0.00001 0.00000 0.00012 -0.00005 -0.00001 -0.00002 0.00008 -0.00001 -0.00002 -0.00001 -0.00015 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00022 -0.00004 -0.00002 0.00000 0.00000 -0.00034 0.00029 0.00005 -0.00038 0.00050 -0.00011 -0.00018 -0.00002 0.00020 -0.00009 0.00006 0.00003 -0.00005 0.00003 0.00002 -0.00009 0.00030 -0.00022 -0.00008 0.00008 0.00000 -0.00012 0.00005 0.00007 -0.00001 0.00001 0.00000 0.00016 -0.00017 0.00002 0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 0.00005 0.00004 0.00002 -0.00007 -0.00001 -0.00002 -0.00309 -0.00320 0.00308 0.00390 -0.00019 0.00007 0.00005 0.00008 0.00006 0.00356 0.00375 0.00415 0.00434 0.00024 0.00000 0.00037 0.00013 0.00002 0.00014 -0.00007 0.00006 0.00130 0.00110 0.00052 0.00032 -0.00093 -0.00090 -0.00012 -0.00009 -0.00047 -0.00041 -0.00028 -0.00022 -0.00036 -0.00023 -0.00009 0.00004 -0.00004 0.00002 -0.00016 -0.00010 -0.00012 0.00002 -0.00015 -0.00002 -0.00002 0.00004 -0.00015 -0.00009 0.00003 0.00006 -0.00003 -0.00001 0.00008 0.00002 0.00002 -0.00004 0.00016 0.00014 0.00003 0.00000 2.68974 2.63794 2.63845 2.77175 2.45243 2.43311 2.79443 2.69382 2.65338 2.69342 2.67814 2.67441 2.67515 2.67361 2.06761 2.65823 2.06758 2.67348 2.06741 2.65546 2.06598 2.66722 2.06775 2.67736 2.06980 2.06970 2.06722 2.09131 2.09201 2.07719 2.09467 2.05474 2.15986 2.04134 2.08167 2.10550 2.05860 2.11202 2.07803 2.13632 2.06878 2.14049 2.03872 2.10396 2.02103 2.18849 2.07365 2.09234 2.06615 2.12462 2.10491 2.07589 2.10239 2.09504 2.09944 2.08864 2.10050 2.05721 2.12548 2.08690 2.09267 2.10360 2.10524 2.08181 2.09614 2.10622 2.08124 2.09570 2.08275 2.09602 2.10441 1.93786 1.94238 1.83053 1.91757 1.91745 1.91637 -1.18848 2.07936 2.88400 -0.26838 -3.07896 0.06017 1.03822 -1.10375 3.10830 -2.70751 0.42861 0.46009 -2.68697 0.10531 -3.03399 3.11676 -0.02254 3.03433 -0.09357 0.01948 -3.10842 -0.00057 -3.13650 -3.13180 0.01545 -3.12831 0.01072 0.00256 3.14158 3.12341 -0.01950 -0.02352 3.11675 -3.12763 0.00159 0.01143 3.14064 -0.00515 -3.14082 3.12227 -0.01339 -0.01276 3.12975 3.13144 -0.00923 0.00249 3.13602 -3.12680 0.00673 0.01320 -3.12629 -3.12702 0.01668 -0.00577 -3.13924 3.12985 -0.00362 0.00484 -3.13886 -3.13767 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000025 0.008064 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.620403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 6 7 9 18 5 5 8 9 10 8 11 13 12 14 19 15 20 16 21 17 22 16 23 17 24 25 26 27 28 29 1.4233 1.396 1.3962 1.4668 1.2978 1.2875 1.479 1.4255 1.4041 1.4253 1.4172 1.4153 1.4156 1.4148 1.0941 1.4066 1.0941 1.4147 1.094 1.4052 1.0933 1.4114 1.0942 1.4169 1.0953 1.0952 1.0939 1.1067 1.107 1.0992 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 9 3 3 4 1 1 9 1 1 8 5 5 7 2 2 6 6 6 14 7 7 15 9 9 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 18 4 8 8 9 10 10 8 11 11 7 13 13 6 12 12 14 19 19 15 20 20 16 21 21 17 22 22 16 23 23 17 24 24 14 25 25 15 26 26 27 28 29 28 29 29 120.0286 117.7304 123.7518 116.9598 119.271 120.6554 117.9321 121.0065 119.0844 122.3738 118.5386 122.6511 116.8114 120.5367 115.8019 125.388 118.8099 119.8849 118.3798 121.7306 120.6073 118.9222 120.4703 120.0415 120.2842 119.6704 120.3567 117.8666 121.7766 119.5715 119.9003 120.5274 120.6127 119.2886 120.0987 120.674 119.247 120.0773 119.3348 120.0939 120.5712 111.0283 111.2875 104.8809 109.8728 109.8624 109.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 18 18 9 9 9 3 3 4 4 1 1 10 10 1 1 9 9 1 1 11 11 1 1 8 8 5 5 7 7 2 2 6 6 6 6 19 19 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 11 11 24 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 9 9 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 10 8 11 6 12 27 28 29 7 13 7 13 2 12 2 12 14 19 14 19 5 13 5 13 15 20 15 20 17 22 17 22 16 21 16 21 16 23 16 23 17 24 17 24 14 25 14 25 15 26 15 26 12 25 12 25 13 26 13 -67.9181 119.322 165.064 -15.6003 -176.4003 3.4432 59.4826 -63.2447 178.0889 -155.3329 24.3428 26.1231 -154.2011 6.0201 -173.8343 178.5558 -1.2986 173.853 -5.3692 1.1198 -178.1024 -0.1076 -179.7716 -179.4689 0.8671 -179.1856 0.6653 0.1535 180.0044 178.9851 -1.0942 -1.3318 178.5889 -179.1794 0.1039 0.6598 179.9431 -0.293 -179.9568 178.9024 -0.7614 -0.7243 179.3207 179.4271 -0.528 0.1435 179.6784 -179.1442 0.3906 0.7542 -179.1266 -179.1633 0.9558 -0.3355 -179.8664 179.3262 -0.2048 0.2683 -179.8515 -179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719016 0.000000 3.979538 5.728972 0.000000 2.409252 4.513223 2.161416 0.000000 2.760755 4.699917 1.224851 1.217059 0.000000 1.410040 2.344300 5.385242 3.702093 4.167473 0.000000 1.370040 3.065475 3.592993 2.798771 2.517925 2.385226 0.000000 2.343850 4.082687 2.296767 2.307383 1.464555 3.644473 1.414779 0.000000 2.462062 1.370149 6.175425 4.618186 5.015963 1.418343 3.176818 4.427841 0.000000 2.391724 3.644023 6.200400 4.384828 4.983886 1.392709 3.355391 4.555538 2.450910 0.000000 2.464087 3.245065 4.749002 4.205343 3.806140 2.843719 1.410221 2.453370 3.337201 3.699293 0.000000 3.724913 2.473037 7.544090 5.877670 6.368509 2.430561 4.486552 5.790482 1.400268 2.825398 4.454909 0.000000 3.644470 4.992445 2.714912 3.571791 2.480926 4.817683 2.435176 1.412726 5.480898 5.713249 2.814903 6.818565 0.000000 3.672131 4.171429 7.560897 5.692438 6.339260 2.405341 4.608681 5.883907 2.807591 1.400257 4.725807 2.436640 7.002207 0.000000 3.699834 4.326374 4.935831 4.979824 4.270783 4.228581 2.413035 2.806468 4.635029 5.041558 1.387352 5.722312 2.421175 6.050763 0.000000 4.177986 3.714481 8.135827 6.316297 6.918519 2.775292 5.055339 6.391576 2.415841 2.424434 5.031562 1.400024 7.468907 1.397041 6.337342 0.000000 4.164889 5.095297 4.100176 4.731960 3.757442 5.049701 2.798640 2.428931 5.566915 5.912695 2.432303 6.791887 1.386272 7.073269 1.408882 7.447484 0.000000 4.160129 1.450796 6.868090 5.777174 5.940539 3.680019 4.439606 5.355536 2.413424 4.860110 4.445326 2.880496 6.123510 5.093068 5.342915 4.277783 6.120556 0.000000 2.597357 4.496862 5.944043 4.169355 4.778692 2.152593 3.465432 4.465393 3.434322 1.091153 3.941175 3.916343 5.604436 2.178347 5.177899 3.421988 5.900391 5.805796 0.000000 2.741119 3.027986 5.714515 4.880030 4.684035 2.542921 2.169069 3.437414 2.835559 3.254676 1.088812 3.708337 3.903697 4.030398 2.159079 4.213695 3.423584 4.134086 3.693615 0.000000 4.621314 2.777921 8.276412 6.695519 7.144309 3.425094 5.285347 6.548667 2.169163 3.911261 5.158949 1.086029 7.504254 3.414784 6.325634 2.156405 7.411061 2.601029 5.002239 4.396459 0.000000 4.504919 5.894286 2.378304 3.872920 2.666102 5.770900 3.422572 2.162114 6.450270 6.649810 3.912198 7.814543 1.097411 7.976050 3.425523 8.475828 2.168471 6.972411 6.464397 5.000963 8.489800 0.000000 4.543229 5.259607 8.298773 6.402400 7.093806 3.392559 5.464524 6.690055 3.896143 2.157000 5.565862 3.420633 7.792992 1.088583 6.841293 2.160465 7.858484 6.161325 2.507545 4.869988 4.308604 8.746468 0.000000 4.604479 4.886288 6.001628 6.055083 5.362965 4.901888 3.406173 3.898768 5.156889 5.621835 2.150168 6.070841 3.404724 6.464958 1.092366 6.657586 2.164855 5.733754 5.817227 2.488989 6.582477 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0.93729 0.83123 0.86456 0.09973 0.19770 0.13696 1.17429 0.81409 0.75316 0.49554 0.93696 0.88094 0.83672 0.14918 0.05251 0.20483 1.17428 0.81411 0.74672 0.51697 0.90832 0.86080 0.88776 0.11371 0.21251 0.11645 1.17438 0.81402 0.75717 0.54850 0.92232 0.88533 0.81189 0.16142 0.07685 0.18275 1.17435 0.81416 0.75263 0.51525 0.90381 0.83984 0.88742 -0.03011 0.19171 0.17944 1.17442 0.81408 0.75895 0.53579 0.89576 0.90888 0.80465 0.00433 0.14348 0.18908 1.17438 0.81411 0.75392 0.53398 0.93862 0.81871 0.86303 0.11501 0.13091 0.08716 1.17434 0.81416 0.75231 0.52252 0.90734 0.90719 0.82066 0.07385 0.10287 0.14690 1.17433 0.81426 0.75201 0.68499 0.86713 0.89971 0.88360 0.14750 0.15261 0.15940 0.51228 0.22149 0.51303 0.21944 0.51792 0.23255 0.50600 0.21045 0.51779 0.24560 0.51653 0.24820 0.51755 0.25237 0.51706 0.24303 0.51569 0.25299 0.51720 0.26038 0.51263 0.23579 4.5863 5.1437 2.5002 7.3310 -92.7757 -102.5944 -101.2029 -6.2949 -8.5279 -9.1081 6.0820 -3.7368 -2.3452 -6.2949 -8.5279 -9.1081 47.2507 31.2345 -14.9202 -4.2881 45.8763 11.3794 26.1925 1.9890 17.4826 -3.6208 -3566.5085 -1183.5547 -1004.2357 56.1667 -397.7290 97.7661 31.5796 -368.4697 -22.0202 -814.2393 -811.2723 -343.9578 -83.6539 -154.1938 9.7451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762198 0.000000 4.133146 5.411487 0.000000 2.678504 4.790774 2.280062 0.000000 2.901885 4.592105 1.297821 1.287487 0.000000 1.423269 2.390414 5.494319 4.006280 4.300079 0.000000 1.395978 3.008186 3.653200 2.925898 2.548183 2.441929 0.000000 2.431958 3.934109 2.368987 2.388935 1.478969 3.725785 1.425258 0.000000 2.475252 1.396172 6.058014 4.925057 5.022896 1.425544 3.156797 4.378939 0.000000 2.422717 3.694812 6.502042 4.700184 5.238457 1.404137 3.492043 4.757208 2.462931 0.000000 2.464956 3.215633 4.788176 4.319013 3.822703 2.886182 1.417243 2.443356 3.320744 3.814562 0.000000 3.753124 2.498505 7.458002 6.218392 6.413062 2.445656 4.497689 5.774382 1.415639 2.831445 4.460911 0.000000 3.730591 4.795577 2.755370 3.599503 2.465484 4.897153 2.466606 1.415278 5.403828 5.932895 2.821617 6.766250 0.000000 3.722655 4.235895 7.822927 6.043528 6.584265 2.439870 4.742117 6.068024 2.843533 1.414812 4.843608 2.455824 7.197303 0.000000 3.742945 4.233264 4.984023 5.077057 4.291998 4.287245 2.452987 2.814647 4.590112 5.198038 1.406616 5.689398 2.435733 6.193294 0.000000 4.229476 3.765943 8.230283 6.686350 7.076500 2.811020 5.138789 6.485296 2.451701 2.442307 5.102529 1.414750 7.546784 1.411442 6.396241 0.000000 4.245281 4.932306 4.148727 4.796810 3.769768 5.129755 2.849765 2.446959 5.500724 6.121675 2.452732 6.740171 1.405166 7.257816 1.416874 7.517559 0.000000 4.223784 1.466774 6.436826 6.080616 5.800250 3.734201 4.385227 5.177576 2.450819 4.910772 4.407448 2.903008 5.858129 5.149402 5.202223 4.316089 5.880596 0.000000 2.609645 4.541435 6.396637 4.429494 5.104264 2.151555 3.630128 4.740722 3.440715 1.094133 4.079958 3.925011 5.921334 2.197062 5.392980 3.446194 6.198995 5.854632 0.000000 2.702963 3.109637 5.756488 5.013491 4.710965 2.554659 2.169238 3.433046 2.868456 3.289546 1.094142 3.755762 3.915739 4.091725 2.176369 4.277939 3.445911 4.227248 3.714157 0.000000 4.649589 2.782625 8.076206 7.032042 7.129806 3.443597 5.267013 6.474601 2.182430 3.925376 5.137680 1.094036 7.372890 3.442083 6.238247 2.175034 7.280994 2.594056 5.018938 4.447612 0.000000 4.585735 5.652180 2.392313 3.841233 2.617454 5.839727 3.440660 2.155159 6.346522 6.873513 3.914255 7.734155 1.093275 8.173036 3.441082 8.539964 2.188088 6.641228 6.801255 5.008275 8.317735 0.000000 4.596877 5.329614 8.654299 6.746053 7.389572 3.430238 5.623434 6.922345 3.937710 2.177710 5.708697 3.448657 8.051321 1.094210 7.026507 2.181384 8.102832 6.222398 2.535795 4.936582 4.346219 9.017860 0.000000 4.625733 4.811665 6.052705 6.151551 5.387165 4.934868 3.439156 3.909875 5.103893 5.736832 2.164630 6.018020 3.430277 6.566698 1.095288 6.682348 2.182590 5.609546 5.985366 2.497317 6.479895 4.354693 7.353546 0.000000 5.324247 4.661835 9.307701 7.756050 8.164352 3.906245 6.216511 7.570157 3.438757 3.436984 6.099435 2.171438 8.606027 2.177426 7.345288 1.095236 8.517028 4.968898 4.359195 5.211450 2.491429 9.608356 2.516152 7.538135 0.000000 5.339157 5.875617 4.797697 5.733200 4.635845 6.200110 3.943689 3.438302 6.509296 7.175412 3.444805 7.708935 2.170871 8.280835 2.186517 8.508058 1.093928 6.694302 7.240235 4.351717 8.188058 2.529516 9.111653 2.522540 9.479873 0.000000 4.685937 2.130982 6.960203 6.434716 6.325509 4.072941 5.112906 5.903287 2.759648 5.104895 5.302399 2.886076 6.721527 5.171635 6.210724 4.225324 6.869695 1.106673 6.083349 5.070073 2.409872 7.464375 6.196799 6.657405 4.752045 7.721154 0.000000 4.797781 2.134478 7.256608 6.899588 6.575563 4.130208 4.843693 5.760895 2.790260 5.178572 4.541641 2.897239 6.309762 5.235590 5.234871 4.261471 6.088231 1.107045 6.172864 4.172366 2.376180 7.164281 6.268395 5.427193 4.777338 6.828453 1.811961 0.000000 4.615935 2.046407 6.066452 6.099743 5.636489 4.435051 4.549160 5.063885 3.321732 5.724694 4.624701 3.972234 5.574257 6.122462 5.193207 5.378822 5.644940 1.099205 6.584705 4.673925 3.688503 6.233272 7.209067 5.640697 6.063678 6.363740 1.805434 1.805058 0.000000 0.6843334 0.2742407 0.2547273 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= 198 199 199 199 199 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7697 LenP2D= 25452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.15D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.032737564534 -856.166864075281 -0.134126510747 -856.357119152481 -0.190255077200 -856.034843867663 0.322275284817 -856.384988330517 -0.350144462854 -856.412243568674 -0.027255238157 -856.416021486893 -0.003777918219 -856.417934836351 -0.001913349459 -856.417957112024 -0.000022275672 -856.417958943688 -0.000001831664 -856.417925883445 0.000033060242 -856.417926189728 -0.000000306283 -856.417926157896 0.000000031833 -856.417926299352 -0.000000141456 -856.417926351838 -0.000000052486 -856.417926355349 -0.000000003512 -856.417926355539 -0.000000000190 -856.417926355556 -0.000000000016 -856.417926355591 -0.000000000035 -856.417926356 19 8.535898407291e+02 -4.566556882123e+03 1.573912171181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80438592e+00 2.02370198e+00 9.83636830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018821065 0.000956486 0.006467203 -0.007491321 0.002244105 -0.006707519 -0.084606085 0.000601582 -0.048967481 0.058592625 -0.078590915 -0.001159601 0.012548061 0.057962117 0.034521835 0.002666564 -0.006195406 0.002847562 -0.008905805 -0.004525733 -0.006578416 -0.004117459 0.022490882 0.009053908 -0.009448492 -0.005470340 0.006455825 -0.002818513 -0.002892481 0.001744971 0.008099597 -0.006294022 -0.000249629 0.004104699 0.003162447 -0.002912967 -0.009701546 -0.013272918 -0.011117458 0.003015036 -0.005984809 0.010480963 -0.004894017 0.011961802 0.004269518 0.011175914 -0.000743859 0.004795609 -0.002397693 0.011622097 0.004692978 -0.013784473 0.001644156 -0.007052684 -0.001930761 -0.000927751 -0.000538599 0.002706379 -0.000458797 0.001349733 0.003670826 0.003032521 -0.002668070 0.002517071 -0.000637756 0.000841275 0.001277956 -0.002072005 0.003345819 0.001033440 0.001566977 0.001268232 0.002855233 -0.000183072 0.000974784 -0.003065626 0.002490737 -0.000044296 0.007301323 -0.002112762 -0.003421698 0.006236589 0.006537547 0.001850271 0.006539410 0.004089169 -0.003542067 0.084606085 0.017653845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.439396159777 -856.439428801474 -0.000032641697 -856.439424881941 0.000003919533 -856.439428992545 -0.000004110605 -856.439429284005 -0.000000291460 -856.439429338920 -0.000000054914 -856.439429346241 -0.000000007321 -856.439429346599 -0.000000000358 -856.439429346629 -0.000000000030 -856.439429346642 -0.000000000014 -856.439429347 10 8.524796220099e+02 -4.529044066004e+03 1.555882910892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13228 0.85936 0.94214 0.91415 1.00689 1.15792 1.28244 0.19365 0.33802 0.43122 1.13232 0.85936 0.94412 0.90579 1.16752 1.18230 1.08219 0.36481 0.35102 0.27173 1.13276 0.85884 0.98983 0.93176 0.98099 1.35527 0.94927 0.30470 0.45085 0.26656 1.13278 0.85879 0.99460 0.92863 1.09005 0.96949 1.22026 0.34991 0.23373 0.40105 1.15966 0.83049 0.89321 0.65129 0.96296 0.97865 0.96662 0.23067 0.13454 0.18040 1.17437 0.81396 0.76553 0.34563 0.74998 0.90255 0.90017 -0.00178 0.12698 0.02348 1.17445 0.81393 0.77954 0.29143 0.83799 0.83307 0.85782 -0.03952 0.07315 0.08448 1.17432 0.81392 0.75860 0.39713 0.91461 0.82760 0.84768 -0.04228 -0.03310 0.11135 1.17442 0.81392 0.77327 0.31152 0.93150 0.82761 0.78501 -0.01606 0.10604 0.05264 1.17438 0.81408 0.75429 0.54293 0.92985 0.83564 0.85370 0.07945 0.19987 0.14921 1.17433 0.81410 0.75299 0.51534 0.91767 0.88016 0.83779 0.16462 0.04527 0.20331 1.17432 0.81413 0.74680 0.52929 0.89719 0.85746 0.88141 0.09659 0.21243 0.12794 1.17440 0.81403 0.75773 0.55970 0.90207 0.87933 0.82904 0.16732 0.06452 0.17858 1.17439 0.81419 0.75287 0.52606 0.89600 0.83870 0.87855 -0.01520 0.18386 0.17740 1.17444 0.81411 0.75896 0.54096 0.87342 0.90571 0.81604 0.03358 0.13593 0.17343 1.17441 0.81413 0.75403 0.54444 0.93396 0.81716 0.85255 0.12504 0.12729 0.08948 1.17438 0.81418 0.75250 0.53527 0.89009 0.90401 0.82306 0.09213 0.11524 0.13043 1.17435 0.81430 0.74888 0.69115 0.87265 0.88510 0.87634 0.15998 0.15052 0.16060 0.51028 0.22418 0.51121 0.22389 0.51460 0.24027 0.50707 0.21088 0.51467 0.25022 0.51476 0.25070 0.51521 0.25539 0.51414 0.24643 0.51091 0.26001 0.51174 0.26800 0.51206 0.23438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.258063 -0.261162 -0.220841 -0.179279 0.011514 0.199136 0.293653 0.230175 0.240153 -0.333399 -0.305582 -0.337565 -0.326705 -0.226810 -0.226584 -0.232488 -0.231285 -0.533879 0.265536 0.264907 0.245132 0.282045 0.235107 0.234548 0.229406 0.239431 0.229080 0.220253 0.253565 0.00000 1.86380078e+00 2.14107793e+00 1.04648349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7373 5.4421 2.6599 7.6898 -91.8020 -102.7616 -102.6941 -7.5396 -8.4301 -8.9700 7.2839 -3.6757 -3.6082 -7.5396 -8.4301 -8.9700 39.1169 38.2855 -7.3960 -1.9143 44.9965 12.4449 34.7913 3.2998 14.3049 -5.4045 -3507.8865 -1222.8238 -1116.6478 92.7397 -428.5125 100.9195 49.2687 -458.8984 -9.8709 -818.2726 -840.8078 -355.5568 -83.0865 -166.5663 11.2738 0 -856.4394293 5.155E-9 5.428E-5 5.4154036,-2.7327812,-2.6826224,-5.605498,-6.2675582,-6.668999 C01 [X(C13H11N1O4)] 1.8638008 2.1410779 1.0464835 @ -0.000055383 0.000060630 -0.000115749 -0.000002907 0.000018696 -0.000022194 -0.000059157 -0.000001028 -0.000095043 0.000032554 -0.000142946 0.000024602 0.000027613 0.000258277 0.000160083 0.000066237 -0.000012010 0.000066791 0.000091754 -0.000012087 0.000107886 -0.000081150 -0.000198052 -0.000134226 -0.000008162 -0.000033687 0.000008669 -0.000018439 0.000009807 0.000000034 0.000024369 -0.000020080 -0.000017020 0.000002865 0.000008722 -0.000020820 -0.000002219 0.000074244 0.000043535 0.000015658 0.000003169 -0.000000412 -0.000023195 0.000011864 -0.000009107 -0.000004245 -0.000009274 0.000001090 0.000001546 -0.000004166 0.000002763 -0.000029586 -0.000016541 0.000016763 0.000004802 -0.000001622 -0.000002340 -0.000012597 0.000013696 0.000001913 0.000000269 -0.000003418 -0.000002493 0.000005340 -0.000010729 0.000003416 0.000006115 -0.000002399 -0.000004386 0.000006875 0.000001800 0.000007052 0.000002607 -0.000004169 -0.000005093 0.000001898 0.000002758 0.000007993 0.000000679 0.000001666 -0.000009245 0.000003570 0.000002568 -0.000007214 0.000002291 0.000004311 -0.000007246 234.14339999999987 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254143 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32387.inp" -scrdir="/scratch/" chk=000254143-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 000254143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000059 0.023522 0.010573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.579019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.2421258949 202 476 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762199 0.000000 4.133145 5.411487 0.000000 2.678503 4.790774 2.280062 0.000000 2.901885 4.592106 1.297821 1.287487 0.000000 1.423270 2.390415 5.494319 4.006280 4.300080 0.000000 1.395978 3.008187 3.653200 2.925898 2.548183 2.441929 0.000000 2.431958 3.934110 2.368986 2.388934 1.478968 3.725786 1.425259 0.000000 2.475252 1.396172 6.058013 4.925057 5.022896 1.425545 3.156797 4.378939 0.000000 2.422717 3.694813 6.502041 4.700183 5.238457 1.404136 3.492042 4.757207 2.462931 0.000000 2.464955 3.215633 4.788176 4.319012 3.822702 2.886182 1.417242 2.443357 3.320743 3.814561 0.000000 3.753124 2.498505 7.458002 6.218392 6.413062 2.445656 4.497690 5.774382 1.415640 2.831445 4.460911 0.000000 3.730591 4.795578 2.755370 3.599503 2.465484 4.897153 2.466606 1.415278 5.403828 5.932895 2.821618 6.766251 0.000000 3.722655 4.235895 7.822926 6.043527 6.584264 2.439870 4.742117 6.068024 2.843534 1.414812 4.843607 2.455824 7.197303 0.000000 3.742944 4.233264 4.984023 5.077056 4.291998 4.287245 2.452987 2.814647 4.590111 5.198037 1.406616 5.689397 2.435733 6.193293 0.000000 4.229476 3.765944 8.230283 6.686350 7.076501 2.811020 5.138789 6.485296 2.451702 2.442308 5.102528 1.414750 7.546784 1.411443 6.396240 0.000000 4.245280 4.932306 4.148727 4.796809 3.769767 5.129755 2.849764 2.446960 5.500723 6.121674 2.452732 6.740170 1.405166 7.257816 1.416874 7.517559 0.000000 4.223784 1.466773 6.436825 6.080616 5.800250 3.734201 4.385228 5.177577 2.450819 4.910772 4.407448 2.903008 5.858130 5.149402 5.202223 4.316089 5.880596 0.000000 2.609645 4.541436 6.396637 4.429493 5.104264 2.151555 3.630128 4.740722 3.440716 1.094133 4.079957 3.925011 5.921333 2.197062 5.392979 3.446194 6.198994 5.854632 0.000000 2.702963 3.109638 5.756487 5.013490 4.710964 2.554659 2.169237 3.433046 2.868456 3.289546 1.094141 3.755762 3.915739 4.091726 2.176368 4.277939 3.445910 4.227248 3.714156 0.000000 4.649589 2.782625 8.076206 7.032041 7.129806 3.443597 5.267013 6.474601 2.182430 3.925376 5.137679 1.094036 7.372890 3.442083 6.238247 2.175035 7.280994 2.594055 5.018938 4.447612 0.000000 4.585735 5.652180 2.392313 3.841233 2.617453 5.839727 3.440660 2.155159 6.346522 6.873513 3.914255 7.734155 1.093275 8.173036 3.441082 8.539965 2.188089 6.641229 6.801255 5.008275 8.317736 0.000000 4.596878 5.329614 8.654299 6.746052 7.389572 3.430238 5.623434 6.922345 3.937711 2.177710 5.708697 3.448658 8.051321 1.094210 7.026507 2.181385 8.102832 6.222398 2.535795 4.936582 4.346220 9.017860 0.000000 4.625733 4.811665 6.052705 6.151550 5.387164 4.934868 3.439155 3.909875 5.103892 5.736831 2.164630 6.018020 3.430277 6.566698 1.095288 6.682348 2.182590 5.609546 5.985366 2.497316 6.479894 4.354693 7.353546 0.000000 5.324247 4.661835 9.307701 7.756050 8.164352 3.906245 6.216511 7.570158 3.438758 3.436984 6.099435 2.171438 8.606027 2.177427 7.345288 1.095236 8.517028 4.968899 4.359196 5.211451 2.491429 9.608356 2.516153 7.538135 0.000000 5.339157 5.875617 4.797697 5.733200 4.635845 6.200110 3.943689 3.438303 6.509295 7.175411 3.444806 7.708934 2.170871 8.280835 2.186517 8.508058 1.093928 6.694302 7.240235 4.351717 8.188057 2.529517 9.111653 2.522540 9.479873 0.000000 4.685937 2.130981 6.960203 6.434716 6.325509 4.072941 5.112907 5.903286 2.759648 5.104895 5.302399 2.886076 6.721528 5.171635 6.210723 4.225324 6.869694 1.106673 6.083349 5.070073 2.409872 7.464375 6.196800 6.657404 4.752045 7.721154 0.000000 4.797781 2.134478 7.256607 6.899587 6.575563 4.130208 4.843693 5.760895 2.790259 5.178571 4.541641 2.897239 6.309762 5.235590 5.234871 4.261471 6.088230 1.107045 6.172864 4.172366 2.376180 7.164281 6.268395 5.427192 4.777339 6.828452 1.811961 0.000000 4.615934 2.046406 6.066451 6.099742 5.636489 4.435051 4.549160 5.063885 3.321731 5.724693 4.624700 3.972233 5.574257 6.122461 5.193206 5.378822 5.644939 1.099204 6.584704 4.673925 3.688503 6.233272 7.209067 5.640697 6.063678 6.363740 1.805434 1.805057 0.000000 C13H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,15,16,14,13,11,12,10,8,7,9,6,5,3,4,2,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s5s7;s2s6;s6;s7;s9;s8;s10;s11;s12s14;s13s15;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6843334 0.2742407 0.2547273 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= 8515 NPrTT= 44367 LenC2= 7697 LenP2D= 25452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.15D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.041794738925 -856.173273740285 -0.131479001360 -856.368635648771 -0.195361908486 -855.737482624879 0.631153023892 -856.363666865661 -0.626184240782 -856.222021253611 0.141645612050 -856.435766998755 -0.213745745144 -856.438221421989 -0.002454423234 -856.439359157269 -0.001137735280 -856.439383938014 -0.000024780745 -856.439417636430 -0.000033698416 -856.439416236338 0.000001400092 -856.439418067486 -0.000001831148 -856.439417914612 0.000000152874 -856.439418137311 -0.000000222699 -856.439418157143 -0.000000019832 -856.439418157818 -0.000000000674 -856.439418157869 -0.000000000051 -856.439418157876 -0.000000000007 -856.439418158 19 8.524797625378e+02 -4.529044456135e+03 1.555883149545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 5.55D+02 1.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 6.07D+02 1.06D+01. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.45D+00 1.11D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 1.53D-03 3.79D-03. 70 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.85D-07 4.06D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 2.81D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 7.26D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.695 14.199 155.098 19.867 0.140 123.538 439.204 45.693 335.789 75.593 4.228 235.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.600S 2018-02-14T15:17:45.000+01:00 -18.81978 -18.81086 -18.78637 -18.78365 -14.19831 -10.00058 -9.98526 -9.97909 -9.97062 -9.96464 -9.93347 -9.93217 -9.92790 -9.92493 -9.92460 -9.92332 -9.92287 -9.91823 -1.09472 -1.00867 -0.98448 -0.93770 -0.81220 -0.79076 -0.73690 -0.71321 -0.70124 -0.68568 -0.65044 -0.63563 -0.59603 -0.56449 -0.55438 -0.53911 -0.51413 -0.48698 -0.47234 -0.46105 -0.45235 -0.44278 -0.44055 -0.42903 -0.42696 -0.41819 -0.41115 -0.40836 -0.39176 -0.37273 -0.37101 -0.35493 -0.35101 -0.33908 -0.33685 -0.32133 -0.30624 -0.29663 -0.29388 -0.25603 -0.25231 -0.24343 -0.23658 -0.22278 -0.21884 -0.20558 -0.12208 -0.05651 -0.05230 -0.04263 -0.04104 0.01612 0.04569 0.07280 0.07814 0.08273 0.08934 0.10556 0.11443 0.12058 0.12186 0.12797 0.13672 0.13747 0.14614 0.15594 0.15660 0.16891 0.17551 0.18439 0.19906 0.20377 0.21884 0.23040 0.23269 0.24039 0.24316 0.24963 0.25243 0.26047 0.26942 0.28217 0.28891 0.29329 0.31109 0.32179 0.32890 0.33797 0.34299 0.34461 0.35167 0.35496 0.35968 0.36355 0.36762 0.37152 0.37619 0.38368 0.39248 0.39753 0.40097 0.40853 0.41541 0.42667 0.43464 0.44607 0.45974 0.46581 0.47802 0.49178 0.50356 0.51328 0.53781 0.56035 0.56264 0.57739 0.58891 0.59656 0.60503 0.60603 0.62026 0.63264 0.64103 0.64788 0.66594 0.68584 0.69288 0.71464 0.74383 0.76348 0.77658 0.81028 0.82017 0.84348 0.87164 0.87935 0.90040 0.90624 0.92913 0.93192 0.94476 0.95692 0.96978 0.98477 0.99715 1.03576 1.04890 1.06904 1.08488 1.11389 1.12265 1.13613 1.14142 1.18953 1.20838 1.23337 1.27359 1.27717 1.32432 1.37137 1.45090 1.46273 1.57964 1.72955 1.78601 1.82135 22.23609 22.28990 22.50069 22.51852 22.52129 22.56172 22.56671 22.62715 22.63674 22.64712 22.66522 22.74949 22.75734 31.35039 41.46575 41.54828 41.55471 41.57455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.258087 -0.261137 -0.220840 -0.179306 0.011525 0.199303 0.293696 0.230234 0.239881 -0.333406 -0.305677 -0.337527 -0.326726 -0.226757 -0.226595 -0.232456 -0.231323 -0.533850 0.265514 0.264929 0.245177 0.282061 0.235071 0.234556 0.229399 0.239445 0.229070 0.220255 0.253571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.258087 -0.261137 -0.220840 -0.179306 0.011525 0.199303 0.293696 0.230234 0.239881 -0.067892 -0.040748 -0.092350 -0.044666 0.008314 0.007961 -0.003056 0.008122 0.169047 0.00000 -1.87147290e+00 2.26402594e+00 -7.24260157e-01 2.21694766e+02 1.41987051e+01 1.55097585e+02 1.98666852e+01 1.39944597e-01 1.23538489e+02 -6.7346 -3.0801 -0.0007 -0.0006 0.0008 6.0838 23.2307 28.6416 44.2654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1987 28.6090 44.2359 63.5257 95.9517 123.4162 149.5710 170.7632 195.7930 222.5504 244.3363 294.4557 306.1932 321.5462 366.4751 416.5309 449.9477 494.6881 505.1121 512.6412 538.9063 549.4494 580.8754 617.6636 643.5995 666.3777 708.9323 726.3071 737.4634 753.3144 763.1662 772.1875 792.8096 844.6621 860.4000 869.2000 929.9872 960.2748 971.9310 983.9082 985.8405 1035.2365 1037.9267 1064.3538 1095.3659 1111.6674 1140.7531 1147.0552 1166.5143 1170.1839 1176.4850 1204.1751 1220.1956 1251.9580 1263.0968 1268.9645 1364.5863 1381.4287 1391.8238 1427.7448 1438.2004 1443.0226 1464.8974 1466.9636 1468.5755 1484.9918 1582.4070 1587.8059 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