Gaussian 09 GINC-KIMIK2021 CBGUSER 000235652 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14537.inp" -scrdir="/scratch/" chk=000235652.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 000235652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 8 11 11 5 5 14 7 8 17 18 9 19 20 21 22 23 24 25 11 12 13 14 26 15 27 16 16 28 29 1.4727 1.3737 1.2095 1.2201 1.2182 1.4807 1.534 1.523 1.1088 1.1087 1.526 1.1086 1.1085 1.1032 1.103 1.0963 1.0963 1.0966 1.4857 1.4017 1.4042 1.4012 1.1011 1.3988 1.0963 1.4059 1.3949 1.0914 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 7 7 7 23 23 24 11 11 12 1 1 2 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 12 13 13 2 10 10 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 116.4906 125.1503 117.2606 117.5891 110.7727 110.4794 110.4585 109.861 109.8932 105.237 111.408 109.9891 110.0263 109.6802 109.6785 105.9103 103.2535 107.887 107.5388 113.8718 113.8831 109.8475 111.7628 111.7701 111.1057 107.3837 107.287 107.2844 118.0953 121.4168 120.4879 121.8447 110.3541 127.8012 118.657 120.6824 120.6606 120.0587 119.4041 120.5372 119.4715 119.2077 121.3209 120.2211 119.9074 119.8715 119.2545 119.6132 121.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 11 8 8 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 26 26 10 10 27 27 5 5 12 12 13 13 28 28 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 21 22 2 10 12 16 12 16 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14 29 177.2763 56.4192 -62.0154 -0.1182 179.912 -179.9311 0.0684 0.074 -179.9265 -179.6029 58.5586 -57.7409 -57.6284 -179.467 64.2335 58.3962 -63.4424 -179.7419 179.0995 -64.2018 62.8117 56.7637 173.4624 -59.5241 -58.5693 58.1295 -174.8571 -60.2423 60.1447 179.952 61.7751 -177.8379 -58.0306 177.6945 -61.9185 57.8888 -179.9649 0.0675 0.0291 -179.9385 179.9994 0.0048 0.0054 -179.9893 -179.9933 0.0128 0.0005 -179.9933 179.9917 -0.0078 -0.0137 179.9868 -0.0042 179.9966 179.9896 -0.0096 -179.9953 0.003 0.0043 -179.9974 0.0018 -179.9964 -179.999 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6351 LenP2D= 20832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00421 0.00458 0.00614 0.00624 0.00944 0.01626 0.01719 0.02033 0.02040 0.02049 0.02070 0.02070 0.02086 0.02112 0.02132 0.03562 0.03662 0.04847 0.04856 0.05248 0.05481 0.05525 0.05566 0.05985 0.08147 0.08286 0.09772 0.11296 0.12067 0.12163 0.13484 0.15879 0.15924 0.15999 0.16000 0.16001 0.16003 0.16061 0.19363 0.20924 0.21896 0.21995 0.22389 0.22661 0.23530 0.24682 0.24998 0.25000 0.25035 0.25531 0.27303 0.28533 0.29583 0.30139 0.31221 0.32672 0.32728 0.32751 0.32758 0.33320 0.33357 0.33578 0.33875 0.34016 0.34065 0.34091 0.34109 0.34651 0.35081 0.36463 0.41343 0.41785 0.44721 0.45013 0.45657 0.46533 0.50111 0.58736 0.95755 0.99411 RFO step: Lambda=-2.67745032D-07. 1 2 0.00058502 0.00000030 0.00000035 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.82772 2.63167 2.37131 2.44024 2.43622 2.81193 2.92536 2.88709 2.09196 2.09198 2.91724 2.09520 2.09524 2.08944 2.08955 2.09002 2.08997 2.08786 2.82886 2.67303 2.68208 2.65885 2.06673 2.66853 2.06588 2.66983 2.66492 2.06799 2.06574 2.02414 2.16777 2.05536 2.06006 1.94715 1.91492 1.91508 1.90826 1.90837 1.86836 1.95921 1.91125 1.91097 1.91142 1.91083 1.85737 1.87024 1.88891 1.88886 1.96261 1.96248 1.88817 1.93798 1.93734 1.94214 1.88013 1.88176 1.88191 2.05572 2.13108 2.09638 2.15392 1.95220 2.17707 2.06765 2.10265 2.11289 2.09760 2.07568 2.10990 2.07504 2.07156 2.13658 2.10115 2.09317 2.08887 2.06701 2.08412 2.13205 -3.13797 1.02473 -1.01768 0.00043 -3.14122 -3.14012 0.00150 0.00182 -3.13975 -3.14074 1.01552 -1.01476 -1.02331 3.13294 1.10266 1.02477 -1.10216 -3.13244 3.13949 -1.07027 1.06619 1.01819 3.09163 -1.05510 -1.02213 1.05131 -3.09542 -1.04719 1.04379 3.13977 1.07964 -3.11257 -1.01659 3.10994 -1.08227 1.01371 -3.14055 0.00099 0.00169 -3.13996 -3.14105 0.00005 -0.00009 3.14101 3.14094 -0.00034 0.00000 -3.14127 -3.14132 0.00024 0.00077 -3.14086 -0.00006 -3.14156 3.14121 -0.00029 3.14127 -0.00032 -0.00029 3.14131 0.00020 -3.14140 -3.14149 0.00010 0.00006 0.00007 0.00003 -0.00006 -0.00007 0.00021 -0.00003 0.00006 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00016 -0.00001 0.00004 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00007 -0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00000 0.00001 0.00034 -0.00006 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00006 0.00006 0.00005 0.00008 0.00002 0.00005 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00021 0.00005 -0.00005 -0.00001 0.00003 0.00000 0.00001 -0.00006 -0.00005 0.00008 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00015 0.00013 -0.00008 -0.00012 -0.00009 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00006 0.00007 0.00000 0.00016 -0.00013 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00031 -0.00032 -0.00036 0.00013 -0.00004 -0.00030 -0.00029 0.00027 0.00028 0.00003 0.00003 0.00004 -0.00004 -0.00004 -0.00003 0.00007 0.00007 0.00008 -0.00010 0.00006 -0.00021 -0.00007 0.00009 -0.00018 -0.00011 0.00005 -0.00021 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 0.00007 -0.00010 0.00006 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00014 0.00008 -0.00008 -0.00021 -0.00022 0.00043 -0.00009 0.00021 0.00004 0.00005 -0.00008 0.00004 0.00002 0.00001 -0.00002 0.00005 0.00005 0.00007 0.00044 -0.00005 0.00005 0.00002 0.00006 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00018 -0.00008 -0.00011 0.00027 0.00001 -0.00002 -0.00008 -0.00008 -0.00012 0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00010 -0.00014 -0.00004 -0.00008 0.00009 0.00006 0.00003 0.00005 0.00006 -0.00005 -0.00004 -0.00006 -0.00015 0.00020 -0.00005 0.00018 -0.00009 -0.00009 0.00024 -0.00009 -0.00016 -0.00011 0.00009 0.00002 0.00010 0.00017 -0.00026 0.00005 0.00001 -0.00007 0.00012 0.00002 -0.00015 0.00166 0.00177 0.00180 -0.00022 -0.00012 0.00031 0.00025 -0.00043 -0.00049 -0.00024 -0.00028 -0.00016 -0.00016 -0.00020 -0.00008 -0.00031 -0.00035 -0.00023 0.00009 -0.00006 0.00003 -0.00004 -0.00019 -0.00011 0.00020 0.00004 0.00013 -0.00019 -0.00019 -0.00019 -0.00014 -0.00015 -0.00015 -0.00025 -0.00026 -0.00026 -0.00074 -0.00064 -0.00084 -0.00074 -0.00008 -0.00003 0.00001 0.00007 0.00010 0.00014 0.00000 0.00005 -0.00007 -0.00001 -0.00012 -0.00006 -0.00002 -0.00002 -0.00006 -0.00007 0.00005 0.00007 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00014 0.00016 -0.00002 -0.00021 -0.00022 0.00078 -0.00015 0.00019 0.00006 0.00008 -0.00009 0.00005 0.00004 0.00003 0.00000 0.00011 0.00012 0.00012 0.00052 -0.00003 0.00010 0.00000 0.00004 0.00013 -0.00002 -0.00001 0.00004 0.00002 0.00005 -0.00021 0.00023 -0.00012 -0.00011 0.00030 0.00000 -0.00001 -0.00014 -0.00013 -0.00004 0.00007 -0.00002 -0.00002 0.00001 0.00004 -0.00009 0.00012 0.00001 0.00009 -0.00015 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00022 0.00027 -0.00005 0.00034 -0.00022 -0.00012 0.00023 -0.00009 -0.00014 -0.00012 0.00008 0.00004 0.00007 0.00014 -0.00020 0.00006 0.00003 -0.00009 0.00008 0.00007 -0.00016 0.00135 0.00145 0.00144 -0.00009 -0.00016 0.00001 -0.00005 -0.00015 -0.00021 -0.00022 -0.00026 -0.00013 -0.00019 -0.00024 -0.00011 -0.00025 -0.00029 -0.00016 0.00000 0.00000 -0.00018 -0.00011 -0.00011 -0.00029 0.00009 0.00009 -0.00008 -0.00017 -0.00018 -0.00018 -0.00014 -0.00015 -0.00015 -0.00022 -0.00023 -0.00023 -0.00068 -0.00075 -0.00078 -0.00084 -0.00008 -0.00003 0.00001 0.00006 0.00010 0.00016 0.00000 0.00006 -0.00007 -0.00001 -0.00012 -0.00006 -0.00002 -0.00002 -0.00007 -0.00008 0.00005 0.00007 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 2.82786 2.63183 2.37129 2.44003 2.43601 2.81271 2.92521 2.88728 2.09203 2.09206 2.91716 2.09525 2.09528 2.08946 2.08955 2.09013 2.09009 2.08798 2.82938 2.67300 2.68218 2.65885 2.06677 2.66866 2.06586 2.66982 2.66496 2.06801 2.06578 2.02393 2.16800 2.05523 2.05995 1.94744 1.91493 1.91507 1.90812 1.90825 1.86832 1.95928 1.91123 1.91095 1.91143 1.91088 1.85728 1.87037 1.88892 1.88894 1.96245 1.96245 1.88813 1.93799 1.93739 1.94215 1.88010 1.88175 1.88188 2.05551 2.13135 2.09633 2.15426 1.95198 2.17694 2.06788 2.10255 2.11275 2.09748 2.07576 2.10994 2.07511 2.07170 2.13638 2.10121 2.09320 2.08878 2.06710 2.08419 2.13190 -3.13663 1.02618 -1.01624 0.00034 -3.14137 -3.14011 0.00146 0.00166 -3.13995 -3.14096 1.01526 -1.01489 -1.02351 3.13271 1.10256 1.02452 -1.10245 -3.13260 3.13948 -1.07027 1.06601 1.01808 3.09152 -1.05539 -1.02204 1.05140 -3.09551 -1.04735 1.04361 3.13960 1.07950 -3.11272 -1.01674 3.10972 -1.08250 1.01349 -3.14123 0.00024 0.00091 -3.14081 -3.14114 0.00001 -0.00008 3.14107 3.14104 -0.00018 0.00000 -3.14121 -3.14139 0.00023 0.00065 -3.14092 -0.00007 -3.14158 3.14113 -0.00037 3.14132 -0.00025 -0.00030 3.14132 0.00022 -3.14140 -3.14147 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000031 0.002069 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925138e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 8 11 11 5 5 14 7 8 17 18 9 19 20 21 22 23 24 25 11 12 13 14 26 15 27 16 16 28 29 1.4964 1.3926 1.2548 1.2913 1.2892 1.488 1.548 1.5278 1.107 1.107 1.5437 1.1087 1.1088 1.1057 1.1057 1.106 1.106 1.1048 1.497 1.4145 1.4193 1.407 1.0937 1.4121 1.0932 1.4128 1.4102 1.0943 1.0931 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 7 7 7 23 23 24 11 11 12 1 1 2 10 10 14 10 10 15 5 5 12 13 13 16 14 14 15 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 12 13 13 2 10 10 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 115.9744 124.2038 117.7632 118.033 111.5632 109.717 109.7261 109.3351 109.3417 107.0489 112.2545 109.5064 109.4906 109.5166 109.4825 106.4193 107.1569 108.2265 108.2234 112.449 112.4417 108.1841 111.038 111.0017 111.2762 107.7237 107.8171 107.8254 117.7843 122.1017 120.1139 123.4105 111.8529 124.7366 118.4673 120.4727 121.0599 120.1836 118.9278 120.8885 118.8913 118.6918 122.4169 120.3872 119.9296 119.6832 118.431 119.4114 122.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 8 8 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 26 26 10 10 27 27 5 5 12 12 13 13 28 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 21 22 2 10 12 16 12 16 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 14 26 14 26 15 27 15 27 5 16 5 16 16 28 16 28 15 29 15 29 14 29 14 -179.7927 58.7127 -58.3085 0.0247 -179.9784 -179.9155 0.0861 0.1042 -179.8942 -179.9512 58.1848 -58.1415 -58.6316 179.5044 63.178 58.7148 -63.1492 -179.4756 179.8793 -61.3217 61.0883 58.3381 177.1371 -60.4528 -58.5636 60.2354 -177.3546 -59.9993 59.8047 179.8956 61.8589 -178.3371 -58.2461 178.1865 -62.0095 58.0814 -179.9403 0.0565 0.0967 -179.9065 -179.9689 0.0028 -0.0052 179.9665 179.9624 -0.0192 0.0002 -179.9814 -179.9846 0.0137 0.0439 -179.9578 -0.0034 -179.998 179.9778 -0.0168 179.9815 -0.0181 -0.0168 179.9836 0.0113 -179.9891 -179.9941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258970 0.000000 7.068006 6.415092 0.000000 6.330384 5.055449 2.164276 0.000000 6.097096 5.250805 1.220079 1.218223 0.000000 2.348807 4.150719 9.372687 8.672535 8.435038 0.000000 3.742448 5.153732 10.810157 9.967384 9.826111 1.533965 0.000000 1.472709 2.684491 8.412856 7.462128 7.377906 1.523018 2.515909 0.000000 4.875413 6.557075 11.855693 11.200158 10.947805 2.527945 1.525986 3.874929 0.000000 2.348174 2.423382 4.720131 4.137551 3.767793 4.670858 6.090436 3.720003 7.180338 0.000000 1.373668 1.209465 6.030117 5.057692 4.965394 3.643837 4.911797 2.420862 6.162611 1.485687 0.000000 3.640837 2.900722 3.571765 2.737877 2.489453 5.988647 7.348851 4.889032 8.513377 1.401659 2.476551 0.000000 2.696940 3.659969 4.941634 4.954604 4.266840 4.690547 6.212039 4.167048 7.052204 1.404247 2.520744 2.435937 0.000000 4.758167 4.298307 2.310011 2.312459 1.480731 7.065896 8.500280 6.115113 9.557471 2.410734 3.760785 1.401174 2.786135 0.000000 4.095735 4.846154 4.123069 4.727580 3.767567 6.019742 7.551013 5.565221 8.296870 2.428260 3.799209 2.816047 1.398837 2.416450 0.000000 4.953174 5.110511 2.729356 3.574891 2.490156 7.091948 8.600594 6.409927 9.474133 2.804347 4.289837 2.447027 2.422169 1.405914 1.394935 0.000000 2.551383 4.547406 9.287587 8.753931 8.418851 1.108848 2.184676 2.167171 2.768060 4.689852 3.875388 6.045417 4.499516 7.010641 5.748230 6.897662 0.000000 2.567377 4.510804 9.281582 8.729218 8.406439 1.108731 2.184321 2.167494 2.773740 4.691104 3.861824 6.033070 4.530066 7.007687 5.781231 6.913803 1.762112 0.000000 4.076149 5.170619 11.043470 10.074115 10.018036 2.178194 1.108553 2.753724 2.167235 6.362990 5.097731 7.542602 6.625159 8.750580 7.983266 8.955657 3.102022 2.547304 0.000000 4.063144 5.195308 11.045638 10.090530 10.024787 2.178643 1.108517 2.747750 2.167186 6.359093 5.103222 7.548488 6.603866 8.750080 7.959644 8.942186 2.553469 3.102047 1.769586 0.000000 2.093814 2.603731 8.581775 7.477073 7.502813 2.212845 2.851886 1.103237 4.264277 4.028673 2.657645 5.048235 4.651787 6.331143 6.027464 6.757412 3.114594 2.549764 2.637758 3.181955 0.000000 2.089122 2.676149 8.606349 7.521296 7.533972 2.212777 2.840889 1.102975 4.252699 4.045071 2.692583 5.079887 4.640941 6.352546 6.015264 6.760260 2.557929 3.115484 3.175001 2.618777 1.805537 0.000000 5.037493 6.838523 11.846930 11.303463 10.987385 2.800851 2.184301 4.212114 1.096339 7.252415 6.347352 8.603679 7.007916 9.576240 8.188290 9.404805 3.129114 2.592542 2.537259 3.092980 4.486312 4.819532 0.000000 5.025850 6.856549 11.847509 11.316958 10.992219 2.800190 2.184383 4.207583 1.096328 7.247696 6.350767 8.607623 6.986179 9.574385 8.163527 9.390355 2.585630 3.137259 3.093113 2.538240 4.825559 4.472897 1.766949 0.000000 5.823567 7.329172 12.858739 12.113232 11.918891 3.487489 2.176325 4.685653 1.096624 8.157495 7.056594 9.460516 8.103957 10.552973 9.369045 10.524125 3.780216 3.784636 2.503738 2.502799 4.956420 4.941650 1.766090 1.766051 0.000000 4.028302 2.619123 3.921455 2.444865 2.712820 6.331480 7.563846 5.049667 8.848388 2.179936 2.687906 1.101089 3.437099 2.179268 3.917129 3.445247 6.502695 6.475288 7.655181 7.672813 5.060180 5.109640 9.007935 9.021922 9.725133 0.000000 2.328647 3.944333 6.017743 6.027521 5.363108 3.897650 5.430636 3.694149 6.125644 2.164594 2.734872 3.423462 1.096306 3.882385 2.171870 3.418433 3.615217 3.669869 5.929982 5.897281 4.304577 4.276001 6.043962 6.010152 7.199833 4.335021 0.000000 4.730234 5.793940 4.789180 5.691287 4.645238 6.371810 7.898829 6.159289 8.463223 3.416881 4.679284 3.907423 2.161076 3.408142 1.091381 2.157184 5.991930 6.040632 8.401724 8.368495 6.690197 6.665600 8.279170 8.243558 9.555198 5.008507 2.500031 0.000000 6.025415 6.186422 2.413399 3.900192 2.691961 8.113983 9.633796 7.488839 10.449004 3.901226 5.386560 3.433448 3.423664 2.168946 2.175242 1.097029 7.874476 7.893612 10.006650 9.991015 7.841473 7.841827 10.342769 10.325947 11.512620 4.340489 4.335344 2.505696 0.000000 1.6752589 0.1783303 0.1618410 -10.03895 -9.97872 -9.96133 -9.95106 -9.94703 -9.94591 -9.94234 -9.94036 -9.90582 -9.90352 -9.88729 -1.17966 -1.04087 -1.00974 -0.95764 -0.83425 -0.76223 -0.74149 -0.72738 -0.68251 -0.65261 -0.61897 -0.57920 -0.56420 -0.53701 -0.51773 -0.50938 -0.50605 -0.46977 -0.46428 -0.45855 -0.45522 -0.43672 -0.41925 -0.41790 -0.40963 -0.39364 -0.38731 -0.36864 -0.35982 -0.35911 -0.34806 -0.32803 -0.32243 -0.30906 -0.30245 -0.29262 -0.28316 -0.27482 -0.26677 -0.26619 -0.26520 -0.24878 -0.24392 -0.12988 -0.10003 -0.05515 -0.00336 0.04545 0.06910 0.07836 0.08293 0.08937 0.10311 0.11884 0.12231 0.13129 0.13203 0.13770 0.14266 0.15378 0.16448 0.17264 0.17304 0.17860 0.18220 0.19245 0.19875 0.22166 0.22374 0.23076 0.23539 0.23928 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210.1219999999999 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332056 0.000000 7.199698 6.458732 0.000000 6.402713 5.005682 2.280610 0.000000 6.155354 5.216656 1.291321 1.289194 0.000000 2.433514 4.249133 9.613011 8.811670 8.587799 0.000000 3.830928 5.222439 11.024583 10.056164 9.946490 1.548035 0.000000 1.496365 2.755073 8.546516 7.512778 7.432589 1.527782 2.543420 0.000000 5.000190 6.665226 12.161503 11.369296 11.152461 2.567032 1.543739 3.921591 0.000000 2.394211 2.440541 4.805517 4.188998 3.784775 4.815042 6.221147 3.776920 7.374399 0.000000 1.392617 1.254841 6.123067 5.092721 4.985727 3.727148 4.982590 2.450271 6.277624 1.496967 0.000000 3.691317 2.879780 3.647961 2.775287 2.493371 6.123337 7.456989 4.939238 8.690350 1.414508 2.493158 0.000000 2.771050 3.713085 5.015977 5.024409 4.285272 4.905586 6.429638 4.266662 7.346152 1.419293 2.552149 2.455553 0.000000 4.818389 4.284807 2.381559 2.383139 1.488010 7.232501 8.644992 6.179832 9.784296 2.424414 3.782189 1.407000 2.797270 0.000000 4.183173 4.893120 4.178996 4.807641 3.783047 6.262696 7.799988 5.678697 8.639518 2.454347 3.840355 2.838961 1.412123 2.425260 0.000000 5.044765 5.137732 2.769509 3.651922 2.495761 7.321127 8.822965 6.517020 9.790648 2.839068 4.335599 2.471225 2.448970 1.412815 1.410215 0.000000 2.650112 4.642443 9.576965 8.932308 8.615605 1.107019 2.185916 2.163227 2.803230 4.868492 3.969807 6.213752 4.770505 7.223073 6.057046 7.186137 0.000000 2.652106 4.646507 9.581448 8.938586 8.620719 1.107029 2.186040 2.163320 2.804034 4.872152 3.973402 6.218453 4.772346 7.227432 6.058884 7.189243 1.780340 0.000000 4.139848 5.224565 11.211582 10.121207 10.095806 2.184473 1.108731 2.773914 2.180832 6.458802 5.147335 7.615489 6.796964 8.852744 8.180381 9.128084 3.099744 2.539126 0.000000 4.138084 5.220321 11.207176 10.115038 10.090847 2.184285 1.108754 2.773332 2.180410 6.455501 5.143987 7.611066 6.795220 8.848625 8.178579 9.125137 2.538951 3.099708 1.775833 0.000000 2.120523 2.699070 8.715275 7.530092 7.560356 2.201537 2.837256 1.105683 4.271688 4.089987 2.705100 5.105725 4.742428 6.397193 6.129181 6.857274 3.103859 2.538188 2.613270 3.163774 0.000000 2.120528 2.693276 8.713076 7.524792 7.557082 2.201493 2.835322 1.105744 4.269838 4.088421 2.702151 5.102531 4.743682 6.395040 6.130552 6.857093 2.539392 3.103986 3.161583 2.610418 1.791168 0.000000 5.154692 6.966549 12.185674 11.515147 11.226257 2.832891 2.198224 4.248384 1.105990 7.459047 6.471458 8.804874 7.305799 9.829020 8.541141 9.741251 3.166917 2.617656 2.545907 3.107056 4.489767 4.831838 0.000000 5.150992 6.961533 12.179028 11.507408 11.219307 2.830789 2.197745 4.246248 1.105966 7.453729 6.466616 8.798655 7.301484 9.822759 8.536641 9.735776 2.614471 3.165264 3.107038 2.545833 4.831539 4.486991 1.786370 0.000000 5.947110 7.418574 13.141523 12.246407 12.097486 3.531052 2.200369 4.737564 1.104848 8.338935 7.161388 9.616958 8.391974 10.760245 9.705970 10.828378 3.818254 3.819760 2.525685 2.524130 4.962849 4.959806 1.786530 1.786604 0.000000 4.059077 2.567998 3.995797 2.457280 2.714968 6.418734 7.614250 5.072365 8.958810 2.183116 2.694128 1.093667 3.449537 2.182564 3.932617 3.461260 6.612172 6.617500 7.677551 7.672336 5.098621 5.093744 9.147954 9.141383 9.809870 0.000000 2.401700 4.014121 6.088655 6.090946 5.378379 4.141970 5.689554 3.808878 6.460670 2.170382 2.761216 3.437728 1.093218 3.890369 2.185007 3.443958 3.926260 3.926129 6.138669 6.138373 4.402018 4.405201 6.371623 6.368590 7.534056 4.342497 0.000000 4.823824 5.853232 4.837062 5.777243 4.664175 6.644261 8.191820 6.288215 8.862414 3.445252 4.724731 3.933290 2.175708 3.420430 1.094334 2.171340 6.340906 6.341549 8.637481 8.636630 6.801928 6.804575 8.684977 8.681287 9.955000 5.026949 2.519371 0.000000 6.117733 6.202862 2.418092 3.967572 2.687314 8.355146 9.870494 7.597364 10.791148 3.931737 5.427861 3.448278 3.452423 2.169757 2.196509 1.093140 8.181358 8.184304 10.188913 10.186056 7.939379 7.939464 10.708361 10.702880 11.842966 4.346093 4.367195 2.534084 0.000000 1.6545297 0.1715271 0.1560306 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= 175 175 175 175 175 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6286 LenP2D= 20608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.41D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.118744079901 -781.141224186840 -0.022480106938 -778.916039336908 2.225184849932 -781.314006238377 -2.397966901469 -781.410318285492 -0.096312047115 -781.302566491292 0.107751794200 -781.530337117433 -0.227770626140 -781.553499130955 -0.023162013523 -781.556747313769 -0.003248182813 -781.557728276376 -0.000980962607 -781.557739520829 -0.000011244453 -781.557854084918 -0.000114564089 -781.557844158454 0.000009926464 -781.557855645341 -0.000011486887 -781.557856121342 -0.000000476001 -781.557856149683 -0.000000028341 -781.557856192809 -0.000000043126 -781.557856200405 -0.000000007595 -781.557856200838 -0.000000000434 -781.557856200880 -0.000000000041 -781.557856200902 -0.000000000023 -781.557856201 21 7.789288416855e+02 -3.880274281573e+03 1.292827409511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07488255e+00 -1.49135486e+00 1.99103554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000885348 -0.014710478 0.001321959 -0.006894205 0.069443033 -0.006290853 -0.076027460 -0.059479153 0.002896547 -0.001932253 0.097053218 -0.008606478 0.062678091 -0.030503072 0.004613979 0.003197353 0.002370550 -0.000308741 0.001377302 0.002326648 -0.000185323 -0.001664869 -0.008210123 0.001250840 0.006999704 -0.000077925 0.000351684 0.001457818 0.005966040 -0.000475731 -0.001266960 -0.053043600 0.004509628 -0.007404701 0.012252540 -0.001323011 0.010751859 -0.008400192 0.001060897 0.012202599 -0.005541277 0.000841535 0.003010445 -0.009120316 0.000893239 -0.016526918 -0.003376744 -0.000192209 0.000220866 0.002846977 -0.001394095 0.000039701 0.003010998 0.000549695 -0.000540583 -0.000114158 0.000533656 -0.000594626 -0.000298734 -0.000570364 0.003617930 0.002092437 -0.000295260 0.003953451 0.002371686 -0.000123401 -0.001741180 -0.002466736 0.005711038 -0.001320629 -0.003881912 -0.005013149 0.005760828 0.001715621 0.000013966 0.000749925 -0.004387217 0.000450499 -0.002034690 0.001934090 -0.000220294 -0.000127243 -0.001996151 0.000162186 0.001173096 0.002223950 -0.000162438 0.097053218 0.019481637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.576758220039 -781.576864035558 -0.000105815519 -781.576864266514 -0.000000230956 -781.576861734254 0.000002532260 -781.576854052770 0.000007681484 -781.576861940521 -0.000007887752 -781.576862284479 -0.000000343958 -781.576862309803 -0.000000025324 -781.576862333738 -0.000000023935 -781.576862334128 -0.000000000390 -781.576862334257 -0.000000000128 -781.576862334217 0.000000000039 -781.576862334 12 7.779575659197e+02 -3.846733058633e+03 1.276748221115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820652 -18.807341 -18.807030 -18.774246 -14.217811 -10.045210 -9.987502 -9.965452 -9.958403 -9.952354 -9.950075 -9.948682 -9.946645 -9.910049 -9.908628 -9.893450 -1.116787 -1.021948 -0.961567 -0.944302 -0.830980 -0.758459 -0.739679 -0.726600 -0.679910 -0.653316 -0.620254 -0.580703 -0.565816 -0.536668 -0.521948 -0.505688 -0.475506 -0.467800 -0.463143 -0.454611 -0.453885 -0.432940 -0.419764 -0.415697 -0.410765 -0.393198 -0.384694 -0.367809 -0.362019 -0.356053 -0.349879 -0.329326 -0.323237 -0.308164 -0.306943 -0.296406 -0.276577 -0.274118 -0.267957 -0.265382 -0.263079 -0.245251 -0.243258 -0.145461 -0.108276 -0.062985 -0.015062 0.032142 0.053044 0.074426 0.078802 0.079594 0.098736 0.107166 0.118381 0.125111 0.127626 0.131459 0.138854 0.146394 0.153304 0.163924 0.165551 0.166956 0.175512 0.184198 0.188806 0.199235 0.209613 0.219512 0.224357 0.229345 0.230859 0.248155 0.253800 0.257263 0.261406 0.269012 0.283774 0.288681 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85928 0.94932 0.90349 0.97685 1.18731 1.25236 0.16896 0.39305 0.46282 1.13254 0.85914 0.97641 0.86214 1.31130 1.04707 1.01421 0.44864 0.21174 0.37764 1.13277 0.85882 0.99171 0.93106 1.03739 1.20619 1.04119 0.27019 0.36329 0.37114 1.13277 0.85881 0.99285 0.93025 1.37598 0.87494 1.03261 0.44984 0.18165 0.36426 1.15967 0.83046 0.89534 0.64737 0.99139 0.95571 0.95986 0.15007 0.07769 0.30927 1.17428 0.81423 0.72580 0.61315 0.85668 0.87961 0.93189 0.05061 0.12414 0.20014 1.17430 0.81432 0.72385 0.60910 0.84644 0.88389 0.92206 0.05498 0.13252 0.18330 1.17445 0.81412 0.74966 0.62098 0.70975 0.88528 0.97782 0.01006 0.10105 0.21639 1.17426 0.81437 0.72493 0.68623 0.89113 0.89144 0.91907 0.17732 0.18197 0.22527 1.17435 0.81387 0.75429 0.47913 0.89974 0.91697 0.79309 -0.10251 -0.20658 0.23108 1.17458 0.81387 0.80349 0.22398 0.85715 0.86225 0.73837 0.06939 0.08892 0.16751 1.17438 0.81392 0.75495 0.60162 0.90752 0.98147 0.72333 0.11859 0.19363 0.19004 1.17443 0.81397 0.75855 0.58167 0.96112 0.91689 0.71722 0.13689 0.06699 0.20966 1.17440 0.81396 0.76829 0.36161 0.81421 0.91713 0.84209 -0.09623 -0.20209 0.22497 1.17440 0.81412 0.75600 0.52889 0.90746 0.94908 0.75345 -0.08531 0.14344 0.23863 1.17441 0.81404 0.75921 0.56357 0.96565 0.91113 0.72893 0.14095 0.08552 0.20697 0.51174 0.27951 0.51177 0.27945 0.51344 0.28750 0.51342 0.28758 0.51226 0.25781 0.51220 0.25787 0.51060 0.27724 0.51061 0.27727 0.51092 0.26756 0.50015 0.17721 0.51002 0.20886 0.51333 0.24241 0.50584 0.20273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.285819 -0.240834 -0.203755 -0.193963 0.023166 -0.370522 -0.344760 -0.259552 -0.685994 0.246581 0.200480 -0.459463 -0.337382 0.381666 -0.180164 -0.350371 0.208745 0.208788 0.199067 0.198996 0.229927 0.229939 0.212156 0.212116 0.221523 0.322633 0.281114 0.244257 0.291423 0.00000 2.24309055e+00 -1.63234513e+00 2.64131852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7014 -4.1490 0.6714 7.0831 -104.7555 -95.3112 -93.2812 9.7429 -1.6017 0.6955 -6.9728 2.4714 4.5014 9.7429 -1.6017 0.6955 166.7853 -35.8951 0.4448 -20.1645 -23.6914 12.6144 -15.6291 6.8358 6.0645 -1.1259 -8267.3657 -817.9862 -137.1127 206.9152 -209.3274 65.0779 37.5010 -148.7147 37.1368 -1439.9163 -1271.1065 -165.8586 27.9493 -60.6126 -4.9472 0 -781.5768623 5.198E-9 5.259E-5 -5.1841357,1.8374279,3.3467077,7.2436115,-1.190813,0.517106 C01 [X(C11H13N1O4)] 2.2430905 -1.6323451 0.2641319 @ -0.000029166 -0.000101765 0.000043648 -0.000047026 0.000030908 -0.000010735 0.000062972 0.000017563 0.000009513 0.000021945 -0.000069814 0.000019438 -0.000266365 0.000154028 -0.000043217 0.000103672 0.000055246 -0.000003657 -0.000002882 -0.000082181 0.000002997 -0.000035124 0.000009357 -0.000038335 -0.000037344 0.000048812 -0.000005191 -0.000103114 -0.000055918 0.000004741 0.000128856 0.000162483 -0.000023057 0.000042740 -0.000066958 0.000019588 0.000049843 -0.000030221 -0.000006920 0.000104374 -0.000056159 0.000011449 -0.000033286 -0.000021232 0.000000340 0.000029804 0.000023747 0.000002238 -0.000008814 -0.000005356 -0.000015695 -0.000007448 -0.000007981 0.000015805 -0.000000775 0.000013420 0.000006486 -0.000001091 0.000011590 -0.000004619 0.000012144 0.000000067 0.000010025 0.000004356 0.000013796 0.000010649 -0.000001303 -0.000018961 0.000024572 0.000001456 -0.000025238 -0.000024884 0.000033570 0.000011076 -0.000004027 -0.000003667 0.000010638 -0.000001089 -0.000007858 0.000000915 0.000002243 -0.000007148 -0.000005433 -0.000002957 -0.000003321 -0.000016430 0.000000651 210.1219999999999 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235652 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15138.inp" -scrdir="/scratch/" chk=000235652-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 000235652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000086 0.039508 0.016176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.193528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.4503944329 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332057 0.000000 7.199698 6.458733 0.000000 6.402713 5.005682 2.280610 0.000000 6.155354 5.216656 1.291321 1.289193 0.000000 2.433514 4.249134 9.613011 8.811670 8.587799 0.000000 3.830927 5.222438 11.024583 10.056164 9.946489 1.548035 0.000000 1.496365 2.755073 8.546516 7.512777 7.432588 1.527783 2.543420 0.000000 5.000190 6.665226 12.161503 11.369296 11.152460 2.567032 1.543740 3.921591 0.000000 2.394211 2.440541 4.805517 4.188998 3.784775 4.815043 6.221147 3.776920 7.374399 0.000000 1.392618 1.254841 6.123067 5.092721 4.985727 3.727148 4.982590 2.450271 6.277624 1.496966 0.000000 3.691318 2.879781 3.647961 2.775287 2.493370 6.123338 7.456989 4.939239 8.690350 1.414509 2.493159 0.000000 2.771051 3.713086 5.015977 5.024410 4.285272 4.905587 6.429638 4.266662 7.346152 1.419294 2.552149 2.455554 0.000000 4.818390 4.284807 2.381559 2.383139 1.488010 7.232501 8.644992 6.179832 9.784296 2.424414 3.782189 1.407000 2.797270 0.000000 4.183173 4.893120 4.178996 4.807641 3.783047 6.262697 7.799987 5.678697 8.639518 2.454346 3.840354 2.838961 1.412123 2.425260 0.000000 5.044765 5.137733 2.769509 3.651922 2.495760 7.321127 8.822965 6.517021 9.790649 2.839068 4.335599 2.471225 2.448971 1.412814 1.410215 0.000000 2.650111 4.642443 9.576965 8.932308 8.615604 1.107019 2.185915 2.163227 2.803230 4.868492 3.969807 6.213752 4.770505 7.223073 6.057046 7.186137 0.000000 2.652106 4.646506 9.581448 8.938586 8.620719 1.107030 2.186040 2.163320 2.804034 4.872152 3.973401 6.218453 4.772346 7.227432 6.058883 7.189243 1.780340 0.000000 4.139848 5.224565 11.211582 10.121207 10.095806 2.184473 1.108730 2.773915 2.180832 6.458802 5.147335 7.615489 6.796964 8.852744 8.180381 9.128084 3.099743 2.539125 0.000000 4.138084 5.220320 11.207177 10.115037 10.090847 2.184285 1.108754 2.773332 2.180410 6.455501 5.143987 7.611067 6.795220 8.848625 8.178579 9.125138 2.538951 3.099709 1.775833 0.000000 2.120523 2.699070 8.715275 7.530092 7.560356 2.201537 2.837256 1.105683 4.271689 4.089987 2.705100 5.105725 4.742429 6.397194 6.129181 6.857274 3.103859 2.538188 2.613270 3.163775 0.000000 2.120527 2.693275 8.713076 7.524792 7.557081 2.201493 2.835322 1.105744 4.269838 4.088420 2.702151 5.102531 4.743682 6.395040 6.130552 6.857092 2.539392 3.103986 3.161583 2.610418 1.791168 0.000000 5.154692 6.966549 12.185675 11.515148 11.226257 2.832891 2.198224 4.248385 1.105991 7.459048 6.471459 8.804875 7.305800 9.829021 8.541141 9.741252 3.166917 2.617657 2.545907 3.107057 4.489768 4.831839 0.000000 5.150992 6.961533 12.179028 11.507407 11.219306 2.830789 2.197746 4.246248 1.105966 7.453728 6.466616 8.798656 7.301484 9.822759 8.536641 9.735776 2.614470 3.165264 3.107038 2.545833 4.831540 4.486991 1.786370 0.000000 5.947110 7.418574 13.141524 12.246407 12.097486 3.531052 2.200369 4.737565 1.104848 8.338935 7.161389 9.616959 8.391974 10.760246 9.705970 10.828378 3.818254 3.819760 2.525685 2.524131 4.962850 4.959807 1.786530 1.786604 0.000000 4.059078 2.567998 3.995798 2.457281 2.714967 6.418734 7.614250 5.072365 8.958811 2.183116 2.694128 1.093667 3.449538 2.182565 3.932617 3.461260 6.612172 6.617500 7.677551 7.672336 5.098621 5.093743 9.147955 9.141383 9.809871 0.000000 2.401700 4.014121 6.088655 6.090946 5.378378 4.141970 5.689554 3.808877 6.460670 2.170381 2.761215 3.437728 1.093217 3.890368 2.185007 3.443958 3.926260 3.926129 6.138668 6.138373 4.402018 4.405201 6.371624 6.368590 7.534056 4.342496 0.000000 4.823824 5.853232 4.837062 5.777243 4.664175 6.644261 8.191819 6.288215 8.862414 3.445252 4.724731 3.933290 2.175707 3.420430 1.094334 2.171340 6.340906 6.341548 8.637481 8.636630 6.801928 6.804574 8.684977 8.681286 9.955000 5.026949 2.519371 0.000000 6.117733 6.202862 2.418092 3.967572 2.687314 8.355146 9.870494 7.597364 10.791148 3.931737 5.427861 3.448278 3.452424 2.169757 2.196509 1.093140 8.181358 8.184304 10.188913 10.186057 7.939379 7.939464 10.708361 10.702880 11.842967 4.346094 4.367195 2.534084 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,7,6,15,13,16,8,12,10,14,11,5,2,3,4,1/E:(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s7;;s1s2s10;s10;s10;s5s12;s13;s14s15;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6545298 0.1715271 0.1560306 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6286 LenP2D= 20608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.41D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.118840265977 -781.144996052737 -0.026155786759 -778.923280423640 2.221715629097 -781.288708051978 -2.365427628339 -781.255022452723 0.033685599255 -781.472170486684 -0.217148033961 -781.463146303520 0.009024183164 -781.538336802429 -0.075190498909 -781.574466655265 -0.036129852836 -781.576118791408 -0.001652136142 -781.576530979173 -0.000412187765 -781.576626037233 -0.000095058060 -781.576660570907 -0.000034533674 -781.576711941849 -0.000051370942 -781.576738645016 -0.000026703167 -781.576746632511 -0.000007987495 -781.576857810025 -0.000111177514 -781.576857783054 0.000000026972 -781.576857864763 -0.000000081709 -781.576857892676 -0.000000027913 -781.576858006100 -0.000000113424 -781.576858007690 -0.000000001590 -781.576858007794 -0.000000000104 -781.576858007851 -0.000000000057 -781.576858007867 -0.000000000017 -781.576858008 25 7.779574865172e+02 -3.846732880931e+03 1.276748141973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510338. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.19D+02 9.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 3.36D+02 5.35D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 1.63D+00 1.41D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.49D-03 3.67D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.84D-07 9.48D-05. 13 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 2.86D-11 5.96D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 5.15D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.02D-15 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.387 -1.415 148.657 -0.075 -0.045 73.141 356.517 -19.655 368.930 -0.169 -0.242 115.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.600S 2017-12-17T05:08:31.000+01:00 -18.82066 -18.80734 -18.80703 -18.77424 -14.21781 -10.04521 -9.98750 -9.96546 -9.95840 -9.95235 -9.95008 -9.94868 -9.94665 -9.91006 -9.90863 -9.89345 -1.11679 -1.02195 -0.96156 -0.94430 -0.83098 -0.75846 -0.73968 -0.72660 -0.67991 -0.65332 -0.62025 -0.58070 -0.56582 -0.53667 -0.52195 -0.50569 -0.47551 -0.46780 -0.46314 -0.45461 -0.45388 -0.43294 -0.41976 -0.41570 -0.41076 -0.39320 -0.38469 -0.36781 -0.36202 -0.35605 -0.34988 -0.32933 -0.32324 -0.30816 -0.30694 -0.29641 -0.27658 -0.27412 -0.26796 -0.26538 -0.26308 -0.24525 -0.24326 -0.14546 -0.10828 -0.06298 -0.01506 0.03214 0.05304 0.07442 0.07880 0.07959 0.09874 0.10716 0.11838 0.12511 0.12763 0.13145 0.13885 0.14639 0.15330 0.16393 0.16554 0.16695 0.17550 0.18419 0.18880 0.19923 0.20962 0.21950 0.22435 0.22935 0.23086 0.24815 0.25382 0.25726 0.26146 0.26901 0.28375 0.28865 0.28990 0.30239 0.30348 0.31373 0.32193 0.32509 0.33593 0.34281 0.35073 0.35614 0.35678 0.36602 0.36935 0.39478 0.39546 0.40028 0.42850 0.44286 0.45061 0.46322 0.47049 0.47181 0.47966 0.49708 0.51606 0.53591 0.54583 0.55851 0.58156 0.59477 0.60876 0.62552 0.65046 0.66451 0.67017 0.69734 0.71526 0.72857 0.75080 0.78742 0.80929 0.81433 0.83188 0.83614 0.85247 0.89586 0.91249 0.93418 0.94114 0.95225 0.96129 0.98024 1.00272 1.00977 1.02232 1.06225 1.07359 1.08725 1.08786 1.10616 1.11671 1.15218 1.16786 1.21670 1.22370 1.27094 1.28693 1.36571 1.41588 1.43755 1.53969 1.65886 1.73368 1.75705 22.23892 22.46657 22.47605 22.52050 22.55917 22.56998 22.61765 22.63037 22.64876 22.66764 22.74150 31.33490 41.44175 41.50090 41.54083 41.54839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.285816 -0.240846 -0.203747 -0.193959 0.023181 -0.370553 -0.344771 -0.259578 -0.685945 0.246567 0.200555 -0.459466 -0.337285 0.381642 -0.180217 -0.350431 0.208757 0.208794 0.199070 0.198998 0.229931 0.229928 0.212150 0.212108 0.221516 0.322645 0.281055 0.244276 0.291441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.285816 -0.240846 -0.203747 -0.193959 0.023181 0.046998 0.053298 0.200281 -0.040171 0.246567 0.200555 -0.136822 -0.056229 0.381642 0.064059 -0.058990 0.00000 2.26432564e+00 1.62453868e+00 -2.72332387e-03 2.17386591e+02 -1.41514906e+00 1.48656788e+02 -7.54843767e-02 -4.50359590e-02 7.31408934e+01 -18.1736 -3.0287 0.0006 0.0011 0.0012 3.2354 11.0835 39.3946 49.0178 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 -6.7701 38.9041 49.0175 53.7276 60.2296 103.9808 127.5139 131.3331 169.8910 193.1573 211.4991 235.2041 239.1468 288.6350 377.3268 386.5362 419.6678 424.0174 468.7699 487.5512 538.2971 643.7396 655.3533 682.7507 696.6353 738.2166 740.4871 771.9559 794.5211 830.4689 839.5119 906.5803 922.0135 931.0336 964.2540 978.7334 989.5253 1011.7532 1039.6263 1076.6919 1079.3093 1086.4556 1091.8215 1125.1263 1147.9319 1174.1158 1212.3807 1212.6483 1240.5435 1270.5432 1271.6956 1282.6511 1286.7959 1344.3734 1372.9387 1375.5699 1394.2093 1401.6863 1433.0966 1467.3403 1470.0026 1471.4934 1479.6724 1479.9520 1488.9667 1584.5181 1613.1649 1625.0031 2971.0153 2978.1212 2990.7002 3005.1099 3014.6058 3045.8882 3072.8566 3079.2119 3081.0839 3155.7377 3179.6189 3180.7623 3189.2333 2.9787 2.5502 4.9819 12.4483 4.3272 2.1288 3.6622 5.7915 4.8122 5.0331 3.6006 5.1337 1.1749 7.2106 6.5744 5.9722 3.2588 3.1876 5.6529 9.4729 5.7674 7.2194 5.7344 9.4303 2.4528 1.1980 3.9405 10.5537 1.1416 1.5076 7.2920 2.0547 5.1866 1.1635 1.4079 1.4394 6.2722 1.3657 3.2968 1.9904 2.0288 1.6356 5.2559 2.6532 1.4991 1.1430 6.2168 1.3570 3.8090 1.1544 1.3150 1.3899 1.0823 1.4538 1.9563 4.4722 1.2168 8.6478 2.9852 1.0842 1.5832 1.4935 1.0705 1.0419 1.0903 7.4302 7.2190 10.6424 1.0587 1.0367 1.0596 1.0568 1.1005 1.1037 1.1032 1.0994 1.1062 1.0886 1.0924 1.0928 1.0983 0.0001 0.0023 0.0071 0.0212 0.0092 0.0136 0.0351 0.0589 0.0818 0.1106 0.0949 0.1673 0.0396 0.3539 0.5515 0.5257 0.3382 0.3377 0.7319 1.3267 0.9846 1.7627 1.4511 2.5900 0.7013 0.3847 1.2730 3.7055 0.4246 0.6126 3.0280 0.9950 2.5978 0.5942 0.7713 0.8124 3.6184 0.8237 2.0994 1.3595 1.3925 1.1375 3.6915 1.9789 1.1639 0.9284 5.3839 1.1757 3.4537 1.0979 1.2530 1.3472 1.0558 1.5481 2.1726 4.9858 1.3935 10.0105 3.6123 1.3753 2.0157 1.9054 1.3809 1.3445 1.4242 10.9913 11.0684 16.5577 5.5060 5.4172 5.5841 5.6228 5.8927 6.0327 6.1376 6.1417 6.1870 6.3875 6.5072 6.5140 6.5821 0.7612 0.1757 0.5426 0.6666 0.0624 0.0545 0.4481 0.5404 3.7383 1.0760 2.2369 7.3682 0.3387 4.7244 0.4136 5.8828 8.8411 0.1417 0.0523 3.2493 0.5462 3.5468 2.7901 28.3722 58.8085 15.9474 3.6474 19.0561 0.9793 27.1044 1.6177 24.3414 34.2164 0.4557 0.2642 18.0504 1.2483 0.5819 18.7973 48.0711 90.4675 19.7262 249.3764 3.7025 2.5150 37.5119 445.1662 8.3630 102.7624 0.1195 6.8571 28.8597 0.1522 1.7746 24.0865 89.5666 7.6903 0.8357 19.4708 0.8740 12.2486 8.9888 5.3137 13.5009 17.8564 25.4271 30.7825 139.4534 25.7114 30.7396 22.1156 31.5070 5.6698 4.9073 9.8273 47.8262 109.8721 6.9347 2.7178 6.9255 5.3494 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.06 0.00 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