Gaussian 09 GINC-KIMIK2035 CBGUSER 000231448 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8667.inp" -scrdir="/scratch/" chk=000231448.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 000231448 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 7 13 9 14 10 15 8 22 6 7 8 12 16 17 11 9 10 11 18 19 20 21 23 24 25 26 27 28 29 30 31 1.3728 1.4443 1.3896 1.4552 1.3698 1.4518 1.3661 1.0123 1.501 1.4058 1.4131 1.5292 1.1157 1.1088 1.4159 1.4089 1.4131 1.3934 1.0855 1.0982 1.0945 1.0979 1.0972 1.096 1.0985 1.0966 1.0913 1.0944 1.0942 1.0936 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 9 10 8 6 6 7 5 5 5 12 12 16 1 1 5 4 4 5 2 2 8 3 3 9 7 7 10 6 6 6 19 19 20 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 22 7 8 8 12 16 17 16 17 17 5 11 11 5 9 9 8 10 10 9 11 11 10 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.4607 113.4917 117.5628 109.6608 126.8767 117.4368 115.6854 112.2116 108.8572 110.7701 108.9351 110.9828 104.7791 128.8974 108.3996 122.6886 117.9378 118.8705 123.1764 115.2866 125.4651 119.0419 114.8689 125.5617 119.5469 119.8466 117.8626 122.2901 111.6984 111.3806 110.7048 108.1666 107.1655 107.5288 101.6043 110.224 110.2289 111.451 111.4889 111.4395 109.321 110.4131 102.1368 111.3832 111.2044 111.9954 110.2134 110.2346 101.6034 111.8969 111.0608 111.3796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 9 9 9 15 15 10 10 10 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 1 1 5 5 4 4 5 5 2 2 8 8 3 3 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 9 9 14 14 14 10 10 15 15 15 8 8 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 5 11 23 24 25 8 10 26 27 28 9 11 29 30 31 5 9 12 16 17 12 16 17 1 11 1 11 4 9 4 9 19 20 21 19 20 21 19 20 21 10 18 10 18 2 10 2 10 3 11 3 11 7 18 7 18 -10.9103 170.4602 -175.8357 65.9015 -57.5272 119.8863 -65.411 62.7425 -60.1274 -179.3889 -178.9359 2.8076 60.7317 -63.274 178.5412 -177.1597 1.4633 86.2115 -153.1349 -38.437 -94.167 26.4866 141.1845 0.1971 178.6518 -179.4301 -0.9754 0.2979 -178.2614 179.9618 1.4026 -61.1598 177.7664 58.1788 178.2317 57.1578 -62.4297 63.3711 -57.7027 -177.2903 178.7373 -0.9725 0.0046 -179.7051 -4.3265 -179.3924 174.22 -0.8459 6.8992 -174.7311 -178.5799 -0.2102 178.7944 -1.5092 0.6127 -179.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6954 LenP2D= 23150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.13D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00376 0.00952 0.01014 0.01048 0.01488 0.01567 0.01845 0.01950 0.01990 0.02004 0.02024 0.02045 0.02121 0.02140 0.02262 0.02731 0.03206 0.04769 0.05436 0.05548 0.05736 0.09684 0.09927 0.09991 0.10119 0.10592 0.10618 0.10724 0.13677 0.15650 0.15864 0.15988 0.16000 0.16000 0.16000 0.16001 0.16003 0.16039 0.16062 0.16182 0.16583 0.17057 0.17130 0.23620 0.23724 0.24893 0.24899 0.24983 0.24998 0.25021 0.25803 0.26188 0.29469 0.30159 0.32139 0.32425 0.33331 0.33681 0.33868 0.33976 0.33992 0.34051 0.34221 0.34273 0.34321 0.34349 0.34382 0.34624 0.35143 0.35581 0.35807 0.38190 0.38451 0.39300 0.40541 0.42121 0.43316 0.44286 0.45644 0.46665 0.47340 0.48503 0.50310 0.51255 0.58520 0.89210 RFO step: Lambda=-6.43314939D-06. 1 2 3 0.00153424 0.00000854 0.00000000 0.00001048 0.00001009 0.00001009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.67093 2.76309 2.68145 2.79616 2.65666 2.76935 2.64989 1.88751 2.88556 2.69105 2.69365 2.93302 2.08755 2.08001 2.68873 2.67107 2.67869 2.65812 2.06369 2.09009 2.08982 2.08623 2.08210 2.08833 2.08752 2.08210 2.09257 2.08054 2.09128 2.09207 2.07884 2.16428 2.03249 2.04274 1.85597 2.24470 2.02751 2.01091 1.98348 1.87013 1.94476 1.87403 1.92652 1.85822 2.24243 1.91743 2.12332 2.06689 2.05027 2.16591 2.00324 2.19952 2.07635 2.03617 2.17414 2.07287 2.11604 2.03792 2.12923 1.95462 1.93241 1.91775 1.88871 1.88190 1.88641 1.82076 1.94932 1.95747 1.90261 1.90952 1.92087 1.91856 1.93025 1.83781 1.91995 1.93187 1.92409 1.93757 1.94262 1.83512 1.91271 1.91740 1.91717 -0.09757 3.04274 -2.91328 1.31734 -0.84839 2.23883 -1.00130 1.11905 -1.00441 -3.08270 -3.09721 0.04847 1.03313 -1.10257 3.10569 -3.06702 0.05852 1.70928 -2.50670 -0.48052 -1.44553 0.62167 2.64785 -0.04572 3.09729 3.10898 -0.03119 0.01284 -3.11155 -3.14017 0.01863 -1.07115 3.10235 1.01986 -3.13611 1.03740 -1.04509 1.12833 -0.98135 -3.06384 -3.13299 0.00928 0.00743 -3.13349 -0.05583 -3.10635 3.06871 0.01819 0.06343 -3.08200 3.10274 -0.04269 -3.11494 0.02594 0.03082 -3.11149 0.00010 -0.00033 0.00074 0.00031 0.00028 -0.00008 0.00094 0.00012 -0.00013 0.00015 -0.00014 0.00000 0.00014 -0.00030 0.00003 -0.00010 -0.00019 0.00013 -0.00002 0.00008 0.00011 -0.00015 0.00003 0.00036 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00052 -0.00042 -0.00034 -0.00024 -0.00005 0.00012 -0.00006 -0.00089 0.00025 0.00056 0.00043 -0.00008 -0.00022 -0.00034 0.00031 0.00003 0.00013 -0.00020 0.00007 0.00013 -0.00017 0.00004 -0.00001 -0.00003 0.00004 -0.00012 0.00003 0.00008 -0.00034 0.00007 0.00025 0.00007 0.00006 -0.00011 0.00015 -0.00008 0.00011 -0.00003 -0.00015 -0.00001 -0.00003 -0.00004 0.00003 0.00009 -0.00004 -0.00001 0.00006 -0.00001 0.00002 -0.00006 0.00001 -0.00002 -0.00042 -0.00032 0.00007 0.00006 0.00004 -0.00010 -0.00014 0.00001 -0.00006 -0.00003 0.00004 0.00004 -0.00002 0.00002 0.00003 0.00004 0.00003 -0.00018 0.00000 0.00018 -0.00012 0.00005 0.00024 0.00017 0.00006 0.00012 0.00000 -0.00009 -0.00008 -0.00005 -0.00003 -0.00001 0.00008 0.00001 -0.00008 0.00002 -0.00005 -0.00002 0.00007 0.00001 -0.00006 -0.00004 0.00003 0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00006 -0.00013 -0.00069 0.00091 0.00096 0.00023 0.00006 0.00103 0.00024 -0.00023 -0.00008 -0.00041 -0.00020 0.00003 -0.00021 -0.00025 -0.00032 0.00010 0.00003 -0.00001 0.00016 0.00002 0.00012 0.00008 0.00010 0.00023 -0.00003 -0.00006 -0.00001 0.00003 0.00002 -0.00003 -0.00052 -0.00172 0.00009 -0.00039 -0.00023 0.00032 -0.00016 -0.00190 0.00033 0.00165 0.00043 -0.00051 0.00010 -0.00054 0.00001 0.00053 0.00028 -0.00008 -0.00017 0.00030 -0.00068 0.00050 0.00005 0.00025 -0.00029 -0.00030 -0.00022 0.00050 0.00028 -0.00063 0.00018 0.00022 0.00005 -0.00009 0.00034 -0.00050 0.00058 0.00007 -0.00018 -0.00027 -0.00019 -0.00035 0.00006 0.00059 -0.00024 0.00010 -0.00015 0.00026 0.00005 -0.00015 0.00013 -0.00013 0.01999 0.01957 -0.02019 -0.02021 -0.01991 -0.01083 -0.00940 -0.00193 -0.00231 -0.00228 0.00178 0.00112 -0.00018 -0.00007 -0.00008 0.00065 0.00324 -0.01628 -0.01666 -0.01544 -0.00512 -0.00549 -0.00427 0.01444 0.01490 0.00337 0.00383 -0.00940 -0.01218 0.00023 -0.00255 -0.00071 -0.00074 -0.00034 -0.00027 -0.00030 0.00010 -0.00036 -0.00039 0.00001 -0.00208 0.00132 -0.00246 0.00093 -0.00172 -0.00298 0.00103 -0.00022 -0.00028 0.00033 0.00119 0.00180 0.00014 -0.00344 -0.00052 -0.00410 0.00000 0.00071 -0.00092 -0.00105 -0.00017 -0.00009 -0.00092 -0.00023 0.00021 -0.00001 0.00010 -0.00024 0.00027 -0.00001 0.00004 0.00028 -0.00008 0.00004 0.00001 -0.00010 -0.00005 -0.00009 -0.00005 -0.00015 -0.00011 0.00001 0.00008 -0.00003 -0.00002 -0.00003 0.00001 -0.00024 0.00178 -0.00019 0.00043 -0.00039 0.00005 0.00024 0.00242 -0.00046 -0.00168 -0.00069 0.00055 -0.00032 0.00001 0.00036 -0.00037 -0.00025 0.00018 0.00003 -0.00049 0.00074 -0.00039 -0.00010 -0.00016 0.00026 0.00011 0.00022 -0.00033 0.00047 -0.00016 -0.00023 -0.00019 0.00001 0.00009 -0.00007 0.00028 -0.00061 -0.00005 0.00039 0.00007 0.00025 0.00028 -0.00011 -0.00057 0.00033 -0.00015 0.00010 -0.00021 -0.00010 0.00008 -0.00003 0.00014 -0.02710 -0.02517 0.02444 0.02440 0.02456 0.01121 0.00958 0.00110 0.00146 0.00155 -0.00185 -0.00146 0.00017 0.00013 0.00013 -0.00026 -0.00293 0.01737 0.01764 0.01608 0.00702 0.00728 0.00572 -0.01145 -0.01359 -0.00118 -0.00331 0.00842 0.01128 -0.00053 0.00234 -0.00041 -0.00037 -0.00024 -0.00081 -0.00078 -0.00064 -0.00033 -0.00029 -0.00016 0.00013 -0.00257 0.00190 -0.00080 0.00156 0.00299 -0.00129 0.00015 0.00032 -0.00005 -0.00138 -0.00174 0.00037 0.00321 0.00076 0.00361 -0.00013 0.00002 -0.00001 -0.00009 0.00006 -0.00003 0.00012 0.00001 -0.00002 -0.00010 -0.00032 -0.00044 0.00030 -0.00022 -0.00021 -0.00004 0.00003 0.00008 0.00000 0.00005 -0.00003 0.00003 0.00003 -0.00005 0.00013 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00076 0.00006 -0.00010 0.00004 -0.00054 0.00044 0.00011 0.00052 -0.00013 -0.00001 -0.00026 0.00004 -0.00022 -0.00052 0.00037 0.00015 0.00005 0.00011 -0.00016 -0.00019 0.00006 0.00011 -0.00006 0.00008 -0.00002 -0.00018 0.00001 0.00017 0.00075 -0.00080 -0.00005 0.00003 0.00006 0.00000 0.00027 -0.00022 -0.00003 0.00002 0.00021 -0.00020 0.00006 -0.00007 -0.00006 0.00002 0.00009 -0.00004 -0.00005 0.00005 -0.00004 -0.00007 0.00010 0.00001 -0.00711 -0.00560 0.00425 0.00419 0.00465 0.00038 0.00018 -0.00083 -0.00085 -0.00072 -0.00008 -0.00034 -0.00002 0.00007 0.00005 0.00039 0.00031 0.00110 0.00099 0.00064 0.00190 0.00179 0.00144 0.00299 0.00131 0.00219 0.00052 -0.00099 -0.00090 -0.00030 -0.00021 -0.00111 -0.00111 -0.00058 -0.00108 -0.00107 -0.00054 -0.00070 -0.00069 -0.00016 -0.00195 -0.00125 -0.00056 0.00014 -0.00017 0.00001 -0.00026 -0.00007 0.00004 0.00028 -0.00018 0.00006 0.00051 -0.00023 0.00024 -0.00049 2.67079 2.76311 2.68144 2.79607 2.65672 2.76932 2.65001 1.88752 2.88553 2.69095 2.69333 2.93258 2.08785 2.07979 2.68852 2.67103 2.67872 2.65820 2.06369 2.09014 2.08979 2.08627 2.08213 2.08828 2.08764 2.08208 2.09259 2.08051 2.09129 2.09206 2.07882 2.16353 2.03255 2.04264 1.85601 2.24416 2.02794 2.01102 1.98399 1.87000 1.94474 1.87377 1.92656 1.85800 2.24191 1.91780 2.12347 2.06694 2.05038 2.16575 2.00306 2.19958 2.07646 2.03611 2.17422 2.07284 2.11586 2.03793 2.12940 1.95537 1.93162 1.91770 1.88874 1.88196 1.88641 1.82103 1.94910 1.95744 1.90262 1.90973 1.92067 1.91862 1.93019 1.83776 1.91997 1.93196 1.92405 1.93752 1.94267 1.83508 1.91265 1.91749 1.91717 -0.10468 3.03714 -2.90902 1.32152 -0.84374 2.23921 -1.00112 1.11821 -1.00525 -3.08343 -3.09728 0.04813 1.03312 -1.10250 3.10575 -3.06663 0.05883 1.71038 -2.50572 -0.47988 -1.44363 0.62346 2.64929 -0.04274 3.09860 3.11117 -0.03068 0.01186 -3.11245 -3.14046 0.01842 -1.07227 3.10124 1.01929 -3.13719 1.03632 -1.04564 1.12763 -0.98204 -3.06400 -3.13493 0.00803 0.00687 -3.13335 -0.05600 -3.10634 3.06845 0.01812 0.06346 -3.08172 3.10256 -0.04262 -3.11443 0.02572 0.03106 -3.11198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000937 0.000197 0.008638 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.430729e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 7 13 9 14 10 15 8 22 6 7 8 12 16 17 11 9 10 11 18 19 20 21 23 24 25 26 27 28 29 30 31 1.4134 1.4622 1.419 1.4797 1.4058 1.4655 1.4023 0.9988 1.527 1.424 1.4254 1.5521 1.1047 1.1007 1.4228 1.4135 1.4175 1.4066 1.0921 1.106 1.1059 1.104 1.1018 1.1051 1.1047 1.1018 1.1073 1.101 1.1067 1.1071 1.1001 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 9 10 8 6 6 7 5 5 5 12 12 16 1 1 5 4 4 5 2 2 8 3 3 9 7 7 10 6 6 6 19 19 20 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 22 7 8 8 12 16 17 16 17 17 5 11 11 5 9 9 8 10 10 9 11 11 10 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 124.0043 116.4532 117.0402 106.3392 128.6121 116.1676 115.2164 113.6449 107.1508 111.4264 107.3742 110.3815 106.4683 128.4818 109.8607 121.6574 118.4242 117.4715 124.0973 114.7774 126.023 118.966 116.664 124.5691 118.7665 121.2401 116.7643 121.9957 111.9916 110.719 109.8788 108.215 107.8248 108.0832 104.3219 111.6878 112.1548 109.0114 109.4073 110.0578 109.9252 110.5953 105.299 110.0051 110.688 110.2425 111.0144 111.304 105.1449 109.5904 109.8587 109.8455 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 7 7 7 14 14 9 9 9 15 15 10 10 10 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 1 1 5 5 4 4 5 5 2 2 8 8 3 3 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 9 9 14 14 14 10 10 15 15 15 8 8 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 5 11 23 24 25 8 10 26 27 28 9 11 29 30 31 5 9 12 16 17 12 16 17 1 11 1 11 4 9 4 9 19 20 21 19 20 21 19 20 21 10 18 10 18 2 10 2 10 3 11 3 11 7 18 7 -5.5904 174.336 -166.9185 75.4778 -48.6093 128.2757 -57.3704 64.1166 -57.5483 -176.6257 -177.457 2.7771 59.1941 -63.1724 177.9431 -175.7273 3.3528 97.9347 -143.6236 -27.5318 -82.8228 35.619 151.7108 -2.6198 177.4614 178.1316 -1.7871 0.7359 -178.2785 -179.9182 1.0673 -61.3725 177.7516 58.4339 -179.6857 59.4384 -59.8793 64.6485 -56.2274 -175.5452 -179.5069 0.5318 0.4255 -179.5358 -3.1989 -177.9808 175.8242 1.0423 3.6342 -176.5858 177.7742 -2.4457 -178.4729 1.4864 1.7658 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534498 0.000000 4.718496 2.801298 0.000000 4.874614 2.664388 4.734824 0.000000 2.506928 3.693173 4.234575 2.381583 0.000000 3.171381 4.841693 5.728622 2.747622 1.501027 0.000000 1.372804 4.176542 3.723671 3.634345 1.405835 2.600403 0.000000 3.712214 2.364049 3.642567 1.366110 1.413087 2.490896 2.386475 0.000000 4.149368 1.389623 2.345509 2.389558 2.482104 3.817801 2.794943 1.408926 0.000000 3.573589 2.491320 1.369817 3.674332 2.868730 4.366265 2.431060 2.432082 1.413121 0.000000 2.261956 3.732360 2.457238 4.150319 2.476131 3.892997 1.415906 2.784282 2.424958 1.393384 0.000000 3.777271 5.605426 6.482264 3.456893 2.515317 1.529165 3.405995 3.359925 4.627137 5.162157 4.661004 0.000000 1.444255 6.536361 6.080499 5.322514 3.020576 2.969628 2.457650 4.413701 5.183045 4.858568 3.634579 3.275883 0.000000 6.338800 1.455248 2.965373 3.682269 4.681530 5.851416 5.027209 3.422172 2.379285 3.099919 4.400329 6.335487 7.377087 0.000000 4.916831 4.251085 1.451817 6.048020 5.137402 6.627938 4.271589 4.844362 3.680722 2.413424 2.856709 7.351204 6.348228 4.313643 0.000000 4.167936 4.725692 6.101966 2.301630 2.140192 1.115699 3.437477 2.575105 3.963891 4.791371 4.583303 2.165726 4.023476 5.829313 7.149710 0.000000 2.978794 5.655852 6.262569 3.702918 2.159408 1.108833 2.830019 3.339583 4.561523 4.901992 4.200495 2.186824 2.481095 6.750814 7.007803 1.762231 0.000000 2.381434 4.653567 2.777026 5.234673 3.433273 4.747700 2.149351 3.868601 3.426231 2.176195 1.085500 5.441676 3.812177 5.188415 2.587991 5.526104 4.897382 0.000000 3.308211 6.052382 6.477144 4.241986 2.804881 2.187703 3.246859 3.843764 4.934322 5.191683 4.475809 1.098167 2.682067 6.673070 7.164955 3.095906 2.570090 5.085762 0.000000 4.612613 6.511432 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4.024183 2.716579 2.844778 7.493239 6.117312 5.051078 1.094241 7.146587 6.834054 2.398903 7.306214 8.525129 7.572924 6.373714 6.392196 6.556127 6.629953 4.307975 5.628021 5.822338 0.000000 4.677491 4.777518 2.098123 6.321972 5.188910 6.638934 4.199675 5.069182 4.046395 2.734532 2.844277 7.167570 6.059521 4.700609 1.093637 7.291799 7.024031 2.380937 6.835246 8.249563 7.094187 6.410477 6.331170 6.732533 6.307780 3.859458 4.990676 5.614631 1.812732 0.000000 6.011073 4.595336 1.988155 6.719345 6.082507 7.582625 5.316312 5.619993 4.331448 3.249486 3.910319 8.300837 7.440807 4.431211 1.097326 8.029419 8.012494 3.684074 8.155846 9.376191 8.149263 6.563810 7.800488 7.948553 7.760807 3.442050 5.052105 5.076400 1.806787 1.809732 0.000000 0.8322466 0.4635760 0.3137578 -9.95249 -9.95138 -9.94734 -9.93781 -9.93426 -9.93104 -9.89481 -9.88841 -9.88278 -9.87466 -0.98813 -0.97601 -0.97124 -0.95174 -0.77013 -0.71403 -0.69054 -0.66694 -0.64207 -0.63577 -0.59617 -0.55689 -0.55327 -0.51722 -0.49691 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0.74714 0.32456 0.83402 0.85977 0.92071 0.02436 0.12469 0.24085 1.17436 0.81388 0.77300 0.27809 0.79998 0.93508 0.83661 -0.02348 -0.10957 0.20282 1.17418 0.81406 0.73578 0.55226 0.89233 0.93333 0.85870 0.12675 0.17257 0.30127 1.17425 0.81431 0.72942 0.67069 0.92037 0.92273 0.87091 0.22936 0.21581 0.13994 1.17432 0.81423 0.75132 0.67708 0.70081 0.98213 0.96662 0.06117 0.20422 0.17871 1.17434 0.81426 0.75020 0.68143 0.84529 0.98848 0.81280 0.13173 0.21168 0.11789 1.17433 0.81426 0.75191 0.68188 0.96521 0.70753 0.97569 0.21573 0.06118 0.18595 0.50574 0.22944 0.51741 0.28703 0.51365 0.21945 0.51961 0.27783 0.51623 0.26368 0.51235 0.24561 0.46039 0.16022 0.51597 0.25416 0.51972 0.26471 0.51810 0.26753 0.51129 0.22482 0.51941 0.26714 0.51773 0.25601 0.51601 0.25332 0.51681 0.25820 0.51488 0.24553 0.4273 1.1657 -1.6841 2.0923 -74.9767 -82.8199 -91.7357 0.1130 -3.5404 1.2828 8.2007 0.3575 -8.5583 0.1130 -3.5404 1.2828 -1.5803 -19.4637 35.0113 36.3817 14.7549 -0.8523 1.3911 -8.7073 8.2980 6.8247 -2632.5101 -1428.3315 -243.1412 -23.6502 -96.6667 1.0316 -19.1306 -67.8117 -10.8525 -616.4253 -521.8678 -293.4814 1.4832 -22.7606 -1.3653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639205 0.000000 4.808319 2.885943 0.000000 4.970418 2.656333 4.808470 0.000000 2.555482 3.737248 4.303500 2.429199 0.000000 3.258026 4.872605 5.818757 2.769733 1.526971 0.000000 1.413393 4.237658 3.780489 3.694049 1.424043 2.659600 0.000000 3.769910 2.385890 3.698852 1.402263 1.425418 2.506629 2.406098 0.000000 4.223315 1.418961 2.402970 2.406849 2.507728 3.848897 2.827059 1.413471 0.000000 3.652520 2.527565 1.405844 3.703381 2.899745 4.419192 2.465539 2.438823 1.417502 0.000000 2.321313 3.773740 2.489785 4.181295 2.485780 3.941454 1.422815 2.779456 2.430424 1.406618 0.000000 4.058831 5.515947 6.615137 3.293545 2.577144 1.552088 3.595367 3.304741 4.606985 5.250792 4.819667 0.000000 1.462163 6.680167 6.208045 5.473385 3.120829 3.113086 2.539119 4.524115 5.300642 4.973067 3.722465 3.682415 0.000000 6.499524 1.479663 3.006999 3.814153 4.829546 6.011085 5.156500 3.555226 2.464435 3.147971 4.473837 6.408992 7.608196 0.000000 4.964314 4.348902 1.465478 6.116820 5.181578 6.699391 4.296405 4.886513 3.734489 2.448929 2.874570 7.525744 6.424290 4.378448 0.000000 4.183174 4.747410 6.132922 2.372659 2.132323 1.104681 3.429134 2.590828 3.971990 4.787005 4.558660 2.157145 4.100091 6.002022 7.145642 0.000000 3.006561 5.755934 6.373327 3.788052 2.184291 1.100695 2.864537 3.396576 4.638009 4.980644 4.250071 2.193275 2.499745 6.936081 7.080665 1.766703 0.000000 2.420854 4.702757 2.792666 5.272349 3.445282 4.803817 2.148582 3.870203 3.437646 2.190661 1.092057 5.647343 3.875483 5.248086 2.583716 5.500659 4.943443 0.000000 3.698149 5.958038 6.648210 4.068114 2.878080 2.217645 3.500935 3.782442 4.917694 5.316948 4.702187 1.106029 3.229345 6.705408 7.404627 3.098049 2.594384 5.381408 0.000000 4.869989 6.435146 7.675170 4.011332 3.528430 2.201466 4.557266 4.246410 5.604193 6.300594 5.845434 1.105884 4.227530 7.371859 8.590455 2.497980 2.522168 6.650460 1.791912 0.000000 4.701461 4.979918 6.415646 2.773555 2.822252 2.189302 3.969283 3.063151 4.286623 5.131568 4.979636 1.103987 4.579326 5.745098 7.465802 2.487258 3.101332 5.897049 1.785953 1.788766 0.000000 5.697851 2.041508 4.635577 0.998827 3.234876 3.756889 4.342394 1.937020 2.354809 3.766546 4.547423 4.241121 6.342966 3.142239 6.041640 3.322352 4.756935 5.627448 4.972657 4.952555 3.603644 0.000000 2.036887 7.584524 6.792093 6.535039 4.154229 4.202952 3.365378 5.525899 6.179024 5.671304 4.324955 4.635413 1.101798 8.427736 6.794368 5.194643 3.552802 4.213115 4.027006 5.121095 5.534224 7.382853 0.000000 2.133874 6.924748 6.662977 5.520910 3.307130 3.009799 2.984096 4.707741 5.600469 5.397499 4.228080 3.840670 1.105097 8.009684 6.942204 3.805451 2.101950 4.462950 3.658867 4.197743 4.817961 6.418719 1.796796 0.000000 2.139259 6.647576 6.499819 5.188602 3.038326 2.752594 2.821166 4.404738 5.326976 5.204542 4.095885 2.869356 1.104667 7.508150 6.871759 3.817941 2.322298 4.412333 2.241452 3.384540 3.787973 6.101094 1.800861 1.810772 0.000000 6.508080 2.124745 2.337595 4.630060 5.217964 6.552184 5.252901 4.091655 2.779272 2.949624 4.302957 7.045575 7.748466 1.101798 3.552528 6.648431 7.385997 4.888895 7.230966 8.063575 6.485988 4.053100 8.473198 8.203443 7.763893 0.000000 6.420881 2.137366 3.494065 3.810556 4.764416 5.860648 5.130013 3.591561 2.744375 3.431979 4.579991 5.997714 7.437314 1.107340 4.784012 5.960453 6.835862 5.357993 6.197417 6.966915 5.248821 3.273431 8.233040 7.940895 7.198096 1.809680 0.000000 7.504567 2.064275 3.925396 4.273716 5.673964 6.739308 6.132191 4.311238 3.347545 4.150129 5.500445 7.120019 8.574728 1.100976 5.268085 6.581383 7.697778 6.290011 7.519021 8.010572 6.376995 3.421988 9.434628 8.909926 8.453430 1.811960 1.811627 0.000000 4.686365 4.812209 2.129663 6.336948 5.176241 6.639741 4.182782 5.063258 4.068200 2.750895 2.845053 7.635484 6.134224 5.122334 1.106656 7.071541 6.870408 2.387595 7.543177 8.651812 7.713425 6.350678 6.459383 6.535198 6.739180 4.387934 5.607294 5.983635 0.000000 4.713803 4.887225 2.133571 6.424139 5.254731 6.741393 4.233312 5.136470 4.117070 2.783908 2.867793 7.404499 6.138096 4.803627 1.107074 7.334556 7.095504 2.359072 7.124967 8.484915 7.375865 6.448603 6.388348 6.804585 6.531518 4.023924 4.969503 5.780695 1.808832 0.000000 6.064257 4.775661 2.049429 6.855056 6.169837 7.694044 5.366400 5.723207 4.451424 3.327870 3.947926 8.503636 7.524358 4.565470 1.100072 8.075698 8.120090 3.677329 8.410068 9.574562 8.366370 6.645592 7.882502 8.031936 7.961285 3.577472 5.063655 5.312269 1.806088 1.806285 0.000000 0.7887710 0.4533698 0.3016388 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6918 LenP2D= 22939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.27D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.430387479284 -728.504692690240 -0.074305210956 -728.657828074337 -0.153135384097 -728.666415260487 -0.008587186150 -728.675953275131 -0.009538014645 -728.677071003074 -0.001117727943 -728.677100364502 -0.000029361428 -728.677104865130 -0.000004500628 -728.677187930718 -0.000083065587 -728.677187943260 -0.000000012542 -728.677188229404 -0.000000286144 -728.677188381054 -0.000000151649 -728.677188388182 -0.000000007128 -728.677188388576 -0.000000000394 -728.677188388621 -0.000000000045 -728.677188388598 0.000000000023 -728.677188389 16 7.260427998027e+02 -3.823992503116e+03 1.309423904541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68096997e-01 4.58633792e-01 -6.62565574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010694597 0.014146843 0.001010630 0.002060159 -0.007260510 0.008114766 0.017149856 0.000634718 0.001807320 0.006099610 -0.034599949 0.002557608 0.001873724 0.000602492 0.002621497 -0.010056577 -0.007019827 0.014707572 0.019541038 0.001891861 0.001652379 0.007694616 0.018085974 -0.000464916 -0.020410142 0.006778475 0.002167190 -0.008298272 -0.012100513 -0.000680081 0.003523775 -0.004138422 -0.000378116 -0.002323486 -0.005102817 -0.005902575 -0.000965515 0.012349074 0.000455956 0.012168346 -0.004066782 0.007003804 0.010505270 -0.008620467 0.001633489 0.001187280 0.005476230 -0.005141417 0.001955677 -0.005556381 -0.003299300 -0.000777357 0.003941861 -0.000704511 -0.000719580 -0.000262669 -0.003430819 -0.007142700 -0.003392876 0.000058300 0.003391429 -0.002845741 -0.001466695 -0.009702314 0.010057881 0.000154399 -0.008671873 -0.000614383 -0.001389661 -0.007562142 0.002715246 0.000488062 -0.005344895 0.001995385 -0.000651600 0.003249290 0.001544089 -0.002921839 -0.002445434 -0.002863081 -0.009757136 0.007268273 -0.003391520 -0.006215540 -0.002299709 0.006634174 0.004201035 -0.002186403 0.006611294 -0.005576878 0.001932652 0.008370340 -0.000652922 0.034599949 0.007693483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.692051048841 -728.692397240777 -0.000346191936 -728.692396581130 0.000000659647 -728.692399338645 -0.000002757515 -728.692375667644 0.000023671001 -728.692375560578 0.000000107066 -728.692375921107 -0.000000360529 -728.692375984117 -0.000000063011 -728.692375999350 -0.000000015233 -728.692375999744 -0.000000000394 -728.692375999749 -0.000000000005 -728.692375999750 -0.000000000001 -728.692376000 12 7.252397399340e+02 -3.788776616778e+03 1.292334453028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85942 0.94079 0.89698 0.98237 1.13930 1.31574 0.16615 0.37007 0.48213 1.13231 0.85947 0.93655 0.91651 1.07864 1.17339 1.17679 0.26406 0.39080 0.40198 1.13231 0.85938 0.94233 0.90558 1.06941 1.04462 1.31851 0.29733 0.22841 0.48466 1.13230 0.85945 0.94620 0.90390 1.15099 1.00322 1.30245 0.35514 0.26449 0.52673 1.17427 0.81402 0.74118 0.39011 0.89197 0.88181 0.84393 -0.09256 -0.15286 0.25468 1.17424 0.81421 0.71945 0.68576 0.86784 0.92475 0.88490 0.12639 0.16125 0.13987 1.17446 0.81383 0.76586 0.38960 0.84779 0.85263 0.82051 -0.03222 -0.03897 0.20521 1.17440 0.81384 0.76535 0.38690 0.94898 0.76758 0.82631 0.04769 0.00619 0.21894 1.17424 0.81398 0.74832 0.34629 0.83270 0.84406 0.91326 0.01129 0.08616 0.24230 1.17440 0.81393 0.76933 0.31252 0.78451 0.92673 0.83699 -0.01532 -0.13379 0.20981 1.17421 0.81409 0.73650 0.55644 0.88574 0.93220 0.85144 0.13879 0.15970 0.30111 1.17428 0.81436 0.72712 0.68237 0.91695 0.91246 0.86615 0.22868 0.22053 0.14643 1.17435 0.81431 0.74855 0.68250 0.69196 0.97860 0.96255 0.05977 0.21390 0.19788 1.17438 0.81431 0.74866 0.68935 0.81121 0.98584 0.82650 0.12286 0.21033 0.13184 1.17435 0.81430 0.74865 0.68745 0.96401 0.70102 0.96822 0.22147 0.06219 0.19092 0.51042 0.23567 0.51987 0.26721 0.51050 0.22681 0.51284 0.28482 0.51163 0.27537 0.50941 0.23969 0.46766 0.15428 0.51360 0.25367 0.51477 0.26811 0.51408 0.25957 0.50911 0.22616 0.51236 0.27441 0.51433 0.25846 0.51124 0.25951 0.51188 0.26580 0.51336 0.24668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285246 -0.330485 -0.282542 -0.444856 0.253450 -0.498680 0.201310 0.043824 -0.012601 0.320886 -0.550216 -0.689318 -0.524370 -0.515285 -0.532592 0.253917 0.212915 0.262686 0.202345 0.213006 0.250898 0.378060 0.232724 0.217125 0.226344 0.264729 0.213230 0.227216 0.229252 0.222315 0.239960 0.00000 2.21346890e-01 5.92830785e-01 -5.58442882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5626 1.5068 -1.4194 2.1452 -72.7113 -83.4602 -91.8541 -0.8286 -3.5986 1.7267 9.9639 -0.7850 -9.1789 -0.8286 -3.5986 1.7267 -0.5193 -14.1518 40.5907 36.7936 18.1669 0.7452 2.9093 -9.2191 9.9801 8.9841 -2655.5144 -1531.0140 -237.8803 -45.3103 -88.2348 5.5946 -39.3571 -60.2045 -32.8592 -621.6483 -531.8459 -309.4019 0.2020 -20.4412 -4.4471 0 -728.692376 6.477E-9 3.122E-4 7.4079145,-0.5836129,-6.8243017,-0.6160566,-2.6754747,1.2837722 C01 [X(C11H16O4)] 0.2213469 0.5928308 -0.5584429 @ -0.000513358 0.000201347 0.000937126 0.000388260 -0.000545116 0.000605606 0.000436496 0.000012676 -0.000121195 -0.000269036 -0.000994854 0.000085055 -0.000168504 -0.000367538 0.000113776 0.000089436 0.000343550 0.000400007 0.000263390 0.000059168 -0.000785492 0.000073721 0.001192331 -0.000190786 -0.000587652 0.000530613 -0.000345101 -0.000240772 -0.000315583 0.000157390 0.000027802 0.000129211 -0.000204203 0.000544580 -0.000019689 -0.000192684 0.000714145 -0.000081846 -0.000629341 0.000114825 0.000131716 -0.000406387 -0.000062230 -0.000158785 0.000116360 -0.000167604 0.000053262 0.000324879 -0.000075343 -0.000390456 -0.000277373 -0.000026644 -0.000011829 0.000082686 -0.000004922 0.000193671 0.000097050 -0.000107149 -0.000048158 -0.000030867 -0.000203964 0.000043419 -0.000019635 0.000159134 0.000070287 0.000041810 -0.000108444 -0.000032030 -0.000093346 -0.000133250 -0.000049520 0.000337515 -0.000084897 0.000041756 -0.000012837 0.000008418 -0.000032545 0.000055956 -0.000030038 -0.000071181 0.000031966 0.000027432 0.000017910 -0.000003516 -0.000022029 0.000051499 -0.000026118 -0.000035317 0.000035690 -0.000018756 -0.000006486 0.000011024 -0.000029542 196.11529999999993 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000231448 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9376.inp" -scrdir="/scratch/" chk=000231448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231448 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001176 0.000311 0.164066 0.030412 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.361863e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5100481992 182 424 182 57 57 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639205 0.000000 4.808319 2.885944 0.000000 4.970418 2.656333 4.808470 0.000000 2.555481 3.737249 4.303501 2.429199 0.000000 3.258025 4.872605 5.818757 2.769733 1.526970 0.000000 1.413393 4.237659 3.780489 3.694049 1.424043 2.659600 0.000000 3.769910 2.385890 3.698853 1.402262 1.425419 2.506628 2.406099 0.000000 4.223315 1.418961 2.402970 2.406849 2.507729 3.848897 2.827059 1.413472 0.000000 3.652520 2.527565 1.405845 3.703380 2.899745 4.419192 2.465539 2.438823 1.417501 0.000000 2.321313 3.773740 2.489785 4.181295 2.485780 3.941454 1.422814 2.779457 2.430424 1.406619 0.000000 4.058830 5.515948 6.615137 3.293545 2.577143 1.552088 3.595367 3.304741 4.606985 5.250791 4.819666 0.000000 1.462163 6.680167 6.208045 5.473384 3.120828 3.113085 2.539119 4.524114 5.300642 4.973066 3.722465 3.682414 0.000000 6.499524 1.479663 3.007000 3.814153 4.829547 6.011085 5.156500 3.555226 2.464435 3.147971 4.473838 6.408993 7.608195 0.000000 4.964314 4.348903 1.465477 6.116820 5.181577 6.699390 4.296404 4.886513 3.734488 2.448929 2.874570 7.525743 6.424289 4.378447 0.000000 4.183174 4.747410 6.132923 2.372659 2.132323 1.104682 3.429135 2.590828 3.971991 4.787005 4.558660 2.157145 4.100090 6.002022 7.145642 0.000000 3.006560 5.755935 6.373327 3.788053 2.184291 1.100695 2.864538 3.396576 4.638010 4.980643 4.250071 2.193274 2.499744 6.936081 7.080664 1.766703 0.000000 2.420855 4.702757 2.792667 5.272350 3.445282 4.803818 2.148582 3.870204 3.437646 2.190661 1.092058 5.647343 3.875483 5.248087 2.583715 5.500660 4.943443 0.000000 3.698149 5.958038 6.648210 4.068113 2.878079 2.217645 3.500935 3.782441 4.917694 5.316947 4.702186 1.106029 3.229345 6.705408 7.404626 3.098048 2.594384 5.381408 0.000000 4.869989 6.435146 7.675171 4.011332 3.528430 2.201466 4.557267 4.246410 5.604194 6.300594 5.845435 1.105884 4.227530 7.371859 8.590455 2.497980 2.522169 6.650461 1.791912 0.000000 4.701460 4.979918 6.415646 2.773554 2.822252 2.189302 3.969283 3.063151 4.286623 5.131568 4.979636 1.103988 4.579325 5.745098 7.465802 2.487258 3.101332 5.897050 1.785953 1.788766 0.000000 5.697851 2.041507 4.635577 0.998828 3.234877 3.756890 4.342394 1.937020 2.354809 3.766545 4.547422 4.241122 6.342966 3.142239 6.041639 3.322352 4.756935 5.627448 4.972657 4.952556 3.603644 0.000000 2.036887 7.584524 6.792093 6.535038 4.154229 4.202951 3.365378 5.525899 6.179025 5.671304 4.324955 4.635412 1.101799 8.427736 6.794368 5.194643 3.552801 4.213116 4.027006 5.121095 5.534224 7.382853 0.000000 2.133874 6.924749 6.662978 5.520910 3.307129 3.009799 2.984097 4.707741 5.600469 5.397499 4.228080 3.840669 1.105096 8.009684 6.942204 3.805451 2.101950 4.462951 3.658867 4.197743 4.817961 6.418719 1.796796 0.000000 2.139259 6.647576 6.499819 5.188602 3.038326 2.752594 2.821166 4.404738 5.326977 5.204542 4.095885 2.869356 1.104667 7.508150 6.871759 3.817942 2.322298 4.412333 2.241453 3.384541 3.787974 6.101094 1.800860 1.810771 0.000000 6.508080 2.124745 2.337595 4.630060 5.217964 6.552184 5.252901 4.091655 2.779272 2.949624 4.302958 7.045575 7.748465 1.101798 3.552528 6.648431 7.385997 4.888895 7.230966 8.063575 6.485988 4.053099 8.473198 8.203443 7.763893 0.000000 6.420881 2.137366 3.494065 3.810557 4.764417 5.860648 5.130013 3.591561 2.744375 3.431979 4.579991 5.997715 7.437314 1.107340 4.784012 5.960453 6.835862 5.357993 6.197417 6.966915 5.248821 3.273431 8.233041 7.940895 7.198097 1.809680 0.000000 7.504567 2.064275 3.925396 4.273715 5.673964 6.739308 6.132190 4.311238 3.347545 4.150129 5.500445 7.120019 8.574727 1.100976 5.268085 6.581382 7.697777 6.290011 7.519020 8.010572 6.376995 3.421988 9.434628 8.909926 8.453430 1.811960 1.811627 0.000000 4.686365 4.812210 2.129663 6.336947 5.176240 6.639741 4.182781 5.063259 4.068200 2.750895 2.845053 7.635484 6.134224 5.122334 1.106657 7.071541 6.870407 2.387594 7.543176 8.651812 7.713425 6.350678 6.459383 6.535198 6.739180 4.387935 5.607294 5.983635 0.000000 4.713803 4.887226 2.133571 6.424139 5.254731 6.741393 4.233311 5.136471 4.117071 2.783908 2.867793 7.404499 6.138096 4.803628 1.107074 7.334557 7.095504 2.359071 7.124967 8.484916 7.375866 6.448603 6.388349 6.804585 6.531518 4.023925 4.969503 5.780696 1.808831 0.000000 6.064257 4.775662 2.049429 6.855056 6.169838 7.694044 5.366400 5.723208 4.451424 3.327870 3.947927 8.503636 7.524358 4.565470 1.100073 8.075698 8.120090 3.677329 8.410068 9.574563 8.366370 6.645593 7.882503 8.031937 7.961286 3.577473 5.063655 5.312270 1.806088 1.806284 0.000000 C11H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,13,15,14,6,11,5,7,10,8,9,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OOOOC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s4s5;s2s8;s3s9;s7s10;s6;s1;s2;s3;s6;s6;s11;s12;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7887711 0.4533698 0.3016388 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6918 LenP2D= 22939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.27D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.458526888355 -728.522514273870 -0.063987385515 -728.670593672587 -0.148079398717 -728.682887255984 -0.012293583397 -728.691100113774 -0.008212857790 -728.692326996518 -0.001226882745 -728.692368570918 -0.000041574400 -728.692373929914 -0.000005358996 -728.692385171421 -0.000011241507 -728.692385142658 0.000000028762 -728.692385393017 -0.000000250359 -728.692385478245 -0.000000085228 -728.692385487336 -0.000000009092 -728.692385487882 -0.000000000546 -728.692385487915 -0.000000000033 -728.692385487932 -0.000000000017 -728.692385488 16 7.252396711528e+02 -3.788776459061e+03 1.292334354221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 3.01D+02 8.11D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 1.18D+02 1.67D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 4.56D-01 6.46D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.46D-04 1.09D-03. 52 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.00D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 8.82D-13 1.25D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 5.49D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.727 1.153 153.740 -2.683 2.021 81.668 305.128 8.518 290.021 -5.515 14.415 129.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1673.900S Wed Jan 3 11:56:37 2018 -18.79352 -18.78650 -18.78083 -18.77711 -9.96231 -9.96049 -9.95588 -9.95068 -9.94485 -9.94461 -9.93792 -9.90416 -9.89109 -9.89067 -9.87589 -0.97504 -0.96445 -0.95287 -0.93970 -0.76929 -0.70798 -0.68627 -0.66242 -0.63975 -0.63277 -0.59925 -0.55534 -0.54765 -0.51810 -0.49285 -0.46745 -0.45224 -0.43763 -0.41885 -0.41461 -0.40540 -0.39944 -0.39362 -0.38810 -0.38070 -0.37104 -0.36572 -0.35754 -0.34762 -0.32349 -0.31465 -0.30877 -0.30152 -0.29538 -0.28851 -0.28486 -0.27813 -0.26584 -0.24221 -0.21958 -0.18115 -0.16661 -0.01326 -0.01270 0.01885 0.04552 0.05159 0.07572 0.09259 0.09596 0.10769 0.11048 0.11471 0.12796 0.14096 0.14870 0.15810 0.16209 0.16754 0.16871 0.17050 0.17655 0.17952 0.18130 0.18930 0.19629 0.19882 0.21152 0.21555 0.22287 0.23060 0.24034 0.24880 0.25620 0.25999 0.27164 0.28081 0.28776 0.29321 0.30647 0.30896 0.31516 0.32110 0.33726 0.34407 0.35218 0.37067 0.37436 0.38001 0.39065 0.41853 0.41997 0.42450 0.43502 0.44023 0.44764 0.45857 0.46646 0.48339 0.49570 0.53044 0.55187 0.56988 0.58153 0.59959 0.62127 0.63649 0.64606 0.69310 0.72191 0.72897 0.76392 0.77640 0.78520 0.82666 0.82731 0.83935 0.86273 0.87746 0.88782 0.90720 0.92074 0.93739 0.96618 0.99411 1.00970 1.03680 1.04354 1.04608 1.05762 1.06515 1.08272 1.09000 1.09611 1.10546 1.12664 1.13042 1.13308 1.15106 1.16020 1.17410 1.18753 1.22523 1.24103 1.25834 1.29191 1.40541 1.47491 1.68003 1.76181 1.80463 1.83383 22.28270 22.51292 22.52138 22.52583 22.57276 22.59166 22.60630 22.67269 22.70483 22.71105 22.81251 41.51912 41.55374 41.56711 41.58518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.285269 -0.330515 -0.282551 -0.444818 0.253384 -0.498693 0.201429 0.043645 -0.012394 0.320831 -0.550250 -0.689339 -0.524344 -0.515302 -0.532571 0.253935 0.212917 0.262690 0.202350 0.213005 0.250904 0.378077 0.232725 0.217115 0.226335 0.264728 0.213229 0.227224 0.229242 0.222319 0.239962 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 O O O O C C C C C C C C C C C -0.285269 -0.330515 -0.282551 -0.066741 0.253384 -0.031841 0.201429 0.043645 -0.012394 0.320831 -0.287560 -0.023079 0.151830 0.189880 0.158952 0.00000 -1.87775907e-01 5.70147121e-01 5.93176823e-01 1.83726961e+02 1.15330316e+00 1.53740465e+02 -2.68325057e+00 2.02146652e+00 8.16676386e+01 -58.2557 -9.5181 -0.0007 -0.0007 -0.0006 3.7350 8.4664 64.1422 69.8502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.1530 64.1339 69.8160 103.8538 115.3822 119.6956 170.4501 177.0029 184.6800 197.1370 202.6256 213.2266 257.1472 262.3796 279.8486 303.1275 329.6733 353.7800 370.0996 376.4725 449.0253 474.8631 495.7769 533.7560 580.7000 607.4418 654.8508 664.2439 690.0379 742.2036 763.0537 798.4643 820.4770 898.5369 926.0152 961.1290 1008.5526 1041.7085 1066.4070 1091.4206 1102.2274 1112.8572 1113.6956 1116.9672 1152.7286 1159.5073 1166.4023 1197.2973 1202.8049 1233.5981 1272.7862 1311.5952 1328.8274 1386.0556 1390.7359 1407.8575 1432.7333 1437.8941 1451.0831 1453.0028 1463.2367 1464.5552 1469.3870 1473.3322 1475.3464 1484.1469 1487.0497 1496.8729 1502.2027 1584.1966 1624.3488 2965.3128 2974.4261 2975.4802 2976.9242 3022.0994 3055.1526 3067.4172 3072.7204 3078.7067 3085.4062 3099.7757 3106.8647 3124.1249 3126.8572 3182.4606 3434.4048 2.9857 3.4989 3.0559 3.7145 2.6822 3.0061 1.4768 2.3273 3.2337 1.3136 2.0417 2.9963 3.1701 1.6365 1.1407 3.7260 4.2972 3.3777 3.8774 3.9523 5.4748 5.9341 5.0021 7.3762 3.4176 1.1264 7.2687 4.7103 3.3781 3.7209 2.4597 1.5949 1.8657 6.0390 5.3330 3.2863 3.5436 3.6957 2.0121 2.3129 1.3567 1.9296 1.2647 1.4972 1.4052 1.4194 1.7820 1.7040 3.6223 1.5340 1.3116 2.0942 1.9664 1.2180 6.9278 2.0490 1.2114 1.3728 1.4602 1.0738 1.0813 1.0501 1.0535 1.0645 1.1145 1.0530 1.0587 2.5483 1.1049 9.4690 7.2970 1.0323 1.0318 1.0332 1.0353 1.0668 1.1040 1.0972 1.1030 1.0985 1.0980 1.1001 1.0993 1.1003 1.1050 1.0902 1.0634 0.0059 0.0085 0.0088 0.0236 0.0210 0.0254 0.0253 0.0430 0.0650 0.0301 0.0494 0.0803 0.1235 0.0664 0.0526 0.2017 0.2752 0.2491 0.3129 0.3300 0.6504 0.7884 0.7244 1.2381 0.6790 0.2449 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