Gaussian 09 GINC-KIMIK2024 CBGUSER 000237481 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7414.inp" -scrdir="/scratch/" chk=000237481.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 000237481 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 21 31 21 7 7 9 11 22 12 10 11 13 12 14 15 21 16 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.2094 1.3765 0.9985 1.2094 1.2193 1.2333 1.4106 1.4196 1.05 1.4578 1.4059 1.5086 1.3978 1.4239 1.4191 1.4025 1.4845 1.42 1.4004 1.0921 1.3827 1.0994 1.3986 1.0952 1.3802 1.098 1.3968 1.0916 1.4111 1.0931 1.0911 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 9 9 11 4 4 5 10 10 11 6 6 12 8 8 15 1 1 6 7 7 9 8 8 17 9 9 18 10 10 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 11 22 22 5 12 12 11 13 13 12 14 14 15 21 21 6 8 8 9 16 16 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 3 10 10 111.9976 126.2532 116.2131 117.1774 122.8462 118.46 118.6933 122.006 120.1313 117.8248 120.3483 121.2966 118.3495 119.6344 120.5772 119.7873 124.1691 123.6692 112.0526 124.0379 116.3962 119.5654 119.9019 120.1555 119.9418 120.8528 119.3459 119.7986 120.1021 119.4853 120.4124 120.9486 118.2752 120.7762 120.1638 119.7 120.1362 120.7975 119.8228 119.3797 120.0651 119.7854 120.1494 119.4858 120.6461 119.8678 119.4996 111.0358 129.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 31 31 11 11 22 22 9 9 22 22 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 6 6 14 14 6 6 12 12 8 8 21 21 8 8 15 15 7 7 9 9 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 13 13 27 27 14 14 28 28 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 10 12 14 12 14 1 8 1 8 9 16 9 16 15 21 15 21 1 6 1 6 17 23 17 23 7 16 7 16 18 24 18 24 19 25 19 25 2 3 2 3 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 -0.566 -179.9554 -178.1969 2.6769 -5.2813 175.5925 -6.4005 177.2812 -179.2556 4.4262 179.2013 -0.5336 -1.0505 179.2146 -177.3733 3.0187 0.337 -179.271 93.9847 -89.6754 -83.7761 92.5637 -0.0267 -179.6939 177.7779 -1.8893 1.0616 -179.2114 -179.7867 -0.0598 179.2102 -1.3975 0.0669 179.4592 -0.4407 179.397 179.1705 -0.9919 -164.4004 16.2881 15.9922 -163.3194 179.8916 -0.082 0.1442 -179.8294 -0.1822 179.912 179.4857 -0.4201 -0.1548 179.7789 -179.5443 0.3893 0.2343 -179.843 -179.6019 0.3208 -0.2291 179.9841 179.7437 -0.043 0.0787 -179.8437 179.9841 0.0617 0.2352 -179.9764 -179.6988 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 10731 NPrTT= 56416 LenC2= 9359 LenP2D= 30324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00555 0.01097 0.01374 0.01459 0.01543 0.01649 0.01698 0.01779 0.01798 0.01997 0.02008 0.02016 0.02071 0.02089 0.02099 0.02103 0.02111 0.02125 0.02129 0.02148 0.02165 0.02218 0.02875 0.04391 0.05046 0.06139 0.09499 0.14240 0.15744 0.15941 0.15996 0.15999 0.16001 0.16003 0.16011 0.16075 0.16170 0.18972 0.21985 0.22006 0.22446 0.22608 0.22937 0.23773 0.24544 0.24873 0.24917 0.24962 0.25124 0.25927 0.26421 0.30283 0.31174 0.33558 0.33895 0.34125 0.34432 0.34470 0.34577 0.34635 0.34695 0.34961 0.36705 0.37921 0.38650 0.39888 0.41653 0.41678 0.42160 0.42504 0.43065 0.44420 0.45525 0.45908 0.46468 0.47050 0.47813 0.48224 0.49194 0.51552 0.60263 0.70163 0.83282 0.96229 0.98227 1.01075 RFO step: Lambda=-3.70251421D-08. 1 2 0.00102706 0.00000037 0.00000024 0.00000012 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 R32 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 D65 D66 D67 D68 D69 D70 2.39185 2.64967 1.87971 2.37082 2.43366 2.48343 2.64513 2.64227 1.96084 2.77463 2.70054 2.86582 2.67596 2.72559 2.69794 2.68388 2.82217 2.68136 2.66646 2.06819 2.65221 2.06168 2.66186 2.06504 2.64650 2.06495 2.67155 2.06936 2.68314 2.06983 2.06888 2.06714 1.89748 2.24213 1.96697 2.06866 2.11968 2.07999 2.08352 2.18713 2.07774 2.01830 2.10300 2.13355 2.04664 2.08546 2.11646 2.07815 2.17683 2.10949 1.99215 2.14164 2.02600 2.11550 2.11147 2.06784 2.10387 2.10852 2.05845 2.11621 2.10798 2.06766 2.10738 2.09835 2.05985 2.12497 2.09276 2.09082 2.09960 2.11627 2.07514 2.09177 2.08995 2.09319 2.09992 2.08107 2.09664 2.10547 2.11811 1.95803 2.20669 0.01330 3.12791 -3.03703 0.10546 -0.01022 3.13227 -0.16828 3.07722 3.09387 0.05618 3.11155 -0.01979 -0.03115 3.12069 3.10097 -0.12606 -0.04608 3.01008 2.25152 -0.98955 -0.88478 2.15734 0.03958 -3.10459 -3.10695 0.03206 0.01653 -3.13583 -3.12592 0.00491 3.13811 -0.00712 -0.00261 3.13534 0.01872 3.14095 -3.03932 0.08291 2.95206 -0.21817 -0.27462 2.83833 3.12955 -0.00843 -0.00196 -3.13994 -0.00497 3.13378 3.13925 -0.00519 -0.00264 3.13929 -3.14047 0.00146 0.01614 3.14059 -3.10566 0.01880 -0.00337 3.14079 3.13448 -0.00455 -0.02315 3.13564 3.12130 -0.00309 0.00570 -3.13847 -3.13623 0.00278 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00001 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0.00006 0.00011 0.00016 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00005 0.00008 0.00005 0.00020 0.00017 -0.00027 -0.00036 -0.00040 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 0.00002 0.00003 0.00002 0.00003 0.00005 0.00005 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00008 -0.00009 -0.00009 -0.00010 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00008 0.00005 -0.00004 0.00001 -0.00028 0.00001 -0.00003 0.00002 0.00008 -0.00002 0.00001 0.00006 0.00008 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00007 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00006 -0.00003 0.00004 -0.00001 -0.00011 0.00001 0.00010 -0.00009 -0.00002 0.00011 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00009 0.00006 -0.00014 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00007 -0.00002 -0.00006 0.00022 -0.00017 0.00016 0.00029 0.00025 0.00038 0.00011 -0.00003 0.00002 -0.00012 -0.00035 -0.00032 -0.00028 -0.00025 0.00013 0.00029 0.00016 0.00032 -0.00034 -0.00021 -0.00037 -0.00024 -0.00017 -0.00025 -0.00014 -0.00022 0.00022 0.00019 0.00010 0.00007 -0.00016 -0.00008 -0.00004 0.00004 -0.00004 0.00004 -0.00019 -0.00011 0.00029 -0.00012 0.00044 0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00005 0.00003 0.00013 0.00010 -0.00002 0.00005 -0.00011 -0.00003 -0.00008 -0.00006 -0.00016 -0.00014 -0.00002 -0.00002 -0.00007 -0.00006 0.00008 0.00005 0.00010 0.00008 0.00005 0.00004 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00003 0.00004 0.00008 0.00007 -0.00003 0.00000 -0.00028 0.00001 -0.00008 0.00002 0.00007 -0.00004 0.00000 0.00011 0.00008 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00008 0.00008 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00010 -0.00002 0.00012 -0.00002 0.00012 -0.00010 -0.00006 -0.00002 0.00009 0.00009 0.00007 -0.00016 0.00000 -0.00008 0.00008 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00009 -0.00003 -0.00007 0.00047 0.00000 0.00051 0.00060 0.00061 0.00069 0.00002 -0.00014 -0.00007 -0.00022 -0.00070 -0.00067 -0.00067 -0.00064 -0.00006 -0.00004 0.00007 0.00010 0.00061 0.00076 0.00048 0.00063 -0.00016 -0.00018 -0.00003 -0.00006 0.00020 0.00017 0.00012 0.00009 -0.00015 -0.00009 -0.00007 -0.00001 0.00004 0.00009 0.00001 0.00006 0.00002 -0.00048 0.00004 -0.00046 -0.00007 -0.00002 -0.00004 0.00001 0.00012 0.00011 0.00015 0.00013 0.00001 0.00008 -0.00006 0.00002 -0.00008 -0.00004 -0.00013 -0.00009 -0.00003 -0.00004 -0.00008 -0.00009 0.00000 -0.00004 0.00001 -0.00003 0.00005 0.00006 -0.00003 -0.00002 2.39191 2.64964 1.87971 2.37085 2.43370 2.48351 2.64520 2.64224 1.96084 2.77435 2.70055 2.86574 2.67599 2.72566 2.69790 2.68388 2.82229 2.68144 2.66648 2.06819 2.65222 2.06167 2.66191 2.06505 2.64645 2.06497 2.67154 2.06936 2.68320 2.06983 2.06889 2.06714 1.89748 2.24214 1.96689 2.06874 2.11965 2.08003 2.08351 2.18714 2.07775 2.01828 2.10290 2.13353 2.04676 2.08545 2.11659 2.07805 2.17677 2.10947 1.99225 2.14172 2.02607 2.11534 2.11148 2.06776 2.10395 2.10850 2.05842 2.11626 2.10798 2.06765 2.10738 2.09843 2.05979 2.12496 2.09275 2.09084 2.09959 2.11623 2.07521 2.09174 2.08996 2.09319 2.09991 2.08109 2.09666 2.10544 2.11820 1.95799 2.20663 0.01377 3.12791 -3.03651 0.10606 -0.00961 3.13296 -0.16826 3.07709 3.09380 0.05596 3.11085 -0.02046 -0.03182 3.12006 3.10091 -0.12610 -0.04601 3.01017 2.25214 -0.98879 -0.88430 2.15796 0.03942 -3.10477 -3.10698 0.03201 0.01673 -3.13567 -3.12580 0.00500 3.13796 -0.00721 -0.00268 3.13533 0.01876 3.14105 -3.03931 0.08297 2.95207 -0.21866 -0.27458 2.83788 3.12948 -0.00846 -0.00199 -3.13993 -0.00485 3.13388 3.13940 -0.00506 -0.00264 3.13937 -3.14053 0.00148 0.01606 3.14055 -3.10579 0.01871 -0.00340 3.14075 3.13440 -0.00464 -0.02315 3.13560 3.12132 -0.00312 0.00575 -3.13841 -3.13626 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.005047 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.273138e-08 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 R32 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 21 31 21 7 7 9 11 22 12 10 11 13 12 14 15 21 16 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.2657 1.4021 0.9947 1.2546 1.2878 1.3142 1.3997 1.3982 1.0376 1.4683 1.4291 1.5165 1.4161 1.4423 1.4277 1.4202 1.4934 1.4189 1.411 1.0944 1.4035 1.091 1.4086 1.0928 1.4005 1.0927 1.4137 1.0951 1.4199 1.0953 1.0948 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 9 9 11 4 4 5 10 10 11 6 6 12 8 8 15 1 1 6 7 7 9 8 8 17 9 9 18 10 10 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 31 11 22 22 5 12 12 11 13 13 12 14 14 15 21 21 6 8 8 9 16 16 17 23 23 18 24 24 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 3 10 10 108.7174 128.4648 112.6992 118.5255 121.4485 119.1747 119.3767 125.3134 119.0456 115.6403 120.4929 122.2432 117.2639 119.4882 121.2644 119.0693 124.7231 120.8646 114.1419 122.7067 116.0812 121.2094 120.9786 118.4784 120.5429 120.8093 117.9406 121.2497 120.7783 118.4682 120.7441 120.2269 118.0208 121.752 119.9066 119.7952 120.298 121.2532 118.897 119.8498 119.7452 119.9311 120.3164 119.2362 120.1288 120.6348 121.3587 112.1866 126.4342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 31 31 11 11 22 22 9 9 22 22 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 6 6 14 14 6 6 12 12 8 8 21 21 8 8 15 15 7 7 9 9 8 8 23 23 9 9 24 24 10 10 25 25 12 12 26 26 13 13 27 27 14 14 28 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 10 12 14 12 14 1 8 1 8 9 16 9 16 15 21 15 21 1 6 1 6 17 23 17 23 7 16 7 16 18 24 18 24 19 25 19 25 2 3 2 3 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 0.7621 179.2161 -174.0087 6.0426 -0.5854 179.4659 -9.6417 176.3118 177.2655 3.219 178.2785 -1.134 -1.7849 178.8026 177.6724 -7.2226 -2.6402 172.4647 129.0027 -56.697 -50.6941 123.6062 2.2678 -177.8798 -178.0152 1.8372 0.9469 -179.67 -179.1019 0.2812 179.8007 -0.4079 -0.1495 179.6418 1.0725 179.9634 -174.1405 4.7504 169.1404 -12.5005 -15.7346 162.6245 179.31 -0.4831 -0.1121 -179.9052 -0.2847 179.5521 179.8659 -0.2972 -0.1513 179.8681 -179.9357 0.0837 0.9245 179.9426 -177.9411 1.077 -0.1928 179.9542 179.5924 -0.2606 -1.3266 179.6592 178.8374 -0.1769 0.3269 -179.8209 -179.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 276.1601999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800642 0.000000 3.350816 2.235391 0.000000 6.391362 7.764533 5.982059 0.000000 4.943972 6.022233 4.480870 2.153856 0.000000 2.325179 4.870663 3.071337 4.168223 2.623559 0.000000 5.201631 6.759311 4.942955 1.219326 1.233310 2.952738 0.000000 2.400320 3.656234 2.996390 6.238612 4.248360 2.428789 5.044617 0.000000 2.938597 5.875243 3.794991 3.621241 2.848755 1.410585 2.544931 3.792008 0.000000 3.339530 2.359139 2.438962 6.742102 4.727003 3.301579 5.606459 1.405931 4.613415 0.000000 1.209444 4.291232 2.831168 5.584399 3.913985 1.419566 4.366983 1.508562 2.524519 2.549632 0.000000 4.351470 6.709831 4.641513 2.303512 2.317919 2.459068 1.457820 4.862827 1.423931 5.571843 3.801361 0.000000 3.207676 4.775966 4.383506 6.790695 4.764806 3.265351 5.641087 1.397828 4.593183 2.429734 2.489627 5.577597 0.000000 2.799807 6.435800 4.314167 4.743676 4.259326 2.466391 3.811353 4.471370 1.419050 5.329821 2.988479 2.441366 5.285530 0.000000 4.588161 2.698697 3.637635 7.698871 5.599206 4.547763 6.622476 2.427645 5.910712 1.402460 3.826479 6.779435 2.801109 6.692181 0.000000 5.301888 7.873701 5.712296 2.677684 3.567821 3.750227 2.445873 6.178210 2.457510 6.894403 4.980782 1.420004 6.896582 2.798452 8.145890 0.000000 4.493608 4.947045 5.142183 7.735749 5.625542 4.518436 6.646493 2.422163 5.891742 2.801718 3.785664 6.779881 1.400429 6.654931 2.421621 8.143604 0.000000 4.114189 7.616442 5.427851 4.911730 5.016772 3.729307 4.260132 5.848000 2.436793 6.671824 4.370693 2.805067 6.634532 1.382680 8.042342 2.411131 8.009162 0.000000 5.055713 4.090660 4.843757 8.149516 5.997364 5.041590 7.084254 2.799117 6.451249 2.426996 4.306371 7.306126 2.424449 7.258969 1.398553 8.700367 1.396777 8.628614 0.000000 5.216498 8.277098 6.052053 4.057874 4.746383 4.243419 3.730231 6.592560 2.832928 7.366818 5.213989 2.436646 7.349360 2.429207 8.699826 1.380213 8.681788 1.411122 9.283655 0.000000 3.581414 1.376513 1.209408 6.642313 4.869657 3.499425 5.567236 2.510740 4.535583 1.484505 2.961412 5.432042 3.792172 5.142671 2.497840 6.630516 4.286142 6.370270 3.783457 7.037259 0.000000 3.223550 4.773832 3.203576 3.728590 1.826146 1.049986 2.537210 2.510404 2.097773 3.178509 2.116418 2.611514 3.231119 3.384594 4.250793 4.024101 4.285838 4.532648 4.709490 4.798006 3.474440 0.000000 3.217806 5.755867 5.082868 6.734509 4.865030 3.324696 5.610579 2.163402 4.473754 3.420639 2.679360 5.445822 1.092091 5.066733 3.893174 6.677463 2.163462 6.346657 3.412920 7.064439 4.672097 3.430970 0.000000 2.051496 6.138865 4.174016 5.733578 4.964945 2.702054 4.715391 4.153155 2.179829 5.028519 2.655336 3.439283 4.966275 1.099432 6.382879 3.897793 6.333064 2.152081 6.937293 3.423890 4.890327 3.737656 4.762400 0.000000 5.428649 2.333128 3.887885 8.288580 6.246348 5.370673 7.268827 3.418271 6.676814 2.162983 4.709137 7.484227 3.896313 7.455148 1.095236 8.828205 3.416736 8.772277 2.169399 9.400526 2.699939 5.031423 4.988367 7.156986 0.000000 6.346205 8.610527 6.501866 2.311545 3.840174 4.623591 2.610325 7.030014 3.442114 7.689154 5.934056 2.167745 7.704760 3.896307 8.879941 1.097979 8.888782 3.415835 9.420079 2.159030 7.412294 4.711732 7.492407 4.995678 9.524641 0.000000 5.286667 6.008235 6.218547 8.345880 6.284206 5.324553 7.304387 3.409556 6.645566 3.893325 4.649372 7.482807 2.160476 7.395435 3.411777 8.822757 1.091611 8.718072 2.161854 9.370036 5.377741 5.081039 2.486373 7.078449 4.320076 9.537159 0.000000 4.522600 8.208458 6.069297 5.975325 6.095438 4.611101 5.352807 6.529252 3.426080 7.353917 5.022254 3.898164 7.306235 2.147095 8.735285 3.396965 8.693570 1.093113 9.327955 2.167871 7.014196 5.493936 6.982482 2.472686 9.457435 4.314875 9.389429 0.000000 6.125371 4.720135 5.774548 9.021463 6.870652 6.105165 8.005148 3.890187 7.515588 3.414244 5.397300 8.319825 3.413967 8.347716 2.159257 9.724964 2.161546 9.715452 1.091070 10.348381 4.655632 5.711107 4.314409 8.025294 2.494983 10.407525 2.492825 10.418940 0.000000 6.208883 9.263520 7.029507 4.704485 5.693523 5.332090 4.595665 7.673584 3.921590 8.437794 6.278388 3.427322 8.421007 3.409835 9.777835 2.149952 9.760088 2.169522 10.371954 1.088741 8.055675 5.871504 8.101924 4.313326 10.462310 2.497010 10.432166 2.489606 11.437106 0.000000 5.270212 0.998484 2.349492 7.941999 6.388731 5.314695 7.004099 4.452673 6.139913 3.249034 4.851002 6.904240 5.662034 6.616719 3.691216 7.957257 5.920913 7.686708 5.086030 8.310253 1.980249 5.264716 6.596940 6.358182 3.261538 8.664234 6.990151 8.235997 5.696896 9.238435 0.000000 0.5420999 0.1865217 0.1779081 -14.22686 -14.04651 -10.04864 -10.02647 -9.98674 -9.97129 -9.94759 -9.94470 -9.93265 -9.93215 -9.93082 -9.93077 -9.92861 -9.92762 -9.92142 -9.91719 -1.17563 -1.04644 -1.00430 -1.00224 -0.95749 -0.87952 -0.82050 -0.80802 -0.75006 -0.73024 -0.72240 -0.69648 -0.65076 -0.62929 -0.60439 -0.58160 -0.56868 -0.55575 -0.53500 -0.50711 -0.50640 -0.49354 -0.48701 -0.47038 -0.45982 -0.44501 -0.43861 -0.43297 -0.42433 -0.42078 -0.41647 -0.40809 -0.39843 -0.38902 -0.38070 -0.35794 -0.35463 -0.35390 -0.35153 -0.33873 -0.33410 -0.33157 -0.29787 -0.28803 -0.27932 -0.26798 -0.26097 -0.25820 -0.25625 -0.24881 -0.24718 -0.22548 -0.21723 -0.12627 -0.09818 -0.06407 -0.06318 -0.04128 -0.01615 -0.00750 0.03030 0.06510 0.08389 0.08756 0.09263 0.09581 0.11626 0.11763 0.12458 0.12719 0.13716 0.14445 0.15094 0.15681 0.16789 0.17678 0.18552 0.19680 0.20076 0.20522 0.21806 0.23358 0.23816 0.24159 0.24757 0.25432 0.25632 0.26317 0.26796 0.27056 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85922 0.97290 0.84025 1.32376 1.07623 1.01576 0.41831 0.19141 0.35403 1.13229 0.85945 0.94813 0.88159 1.20041 1.24752 1.02019 0.41211 0.49595 0.24200 1.13245 0.85920 0.97129 0.84969 1.10569 1.04033 1.26503 0.22356 0.35301 0.41144 1.13259 0.85893 0.98188 0.90980 1.11802 1.18712 1.04632 0.27663 0.32333 0.34311 1.13255 0.85900 0.97337 0.92026 0.95120 1.32422 1.08904 0.17570 0.42517 0.38539 1.15919 0.83100 0.82465 0.77412 0.95351 1.02819 1.12173 0.09550 0.22768 0.45266 1.15948 0.83053 0.89932 0.56184 0.96682 1.02917 0.99033 0.04757 0.18487 0.28345 1.17430 0.81372 0.75448 0.43480 0.89082 0.80462 0.92931 -0.04154 0.13740 -0.09847 1.17438 0.81398 0.76939 0.30025 0.83432 0.94382 0.79733 -0.08344 -0.10513 0.16681 1.17429 0.81384 0.75256 0.46242 0.91202 0.83454 0.88894 -0.08045 0.16460 -0.00175 1.17446 0.81384 0.78930 0.28364 0.89979 0.86516 0.74992 0.09097 0.07207 0.15525 1.17425 0.81391 0.75623 0.37854 0.94177 0.78305 0.88790 -0.08349 -0.01700 0.22414 1.17436 0.81400 0.75495 0.53699 0.90075 0.79568 0.93232 0.11668 0.18772 0.14812 1.17431 0.81406 0.75280 0.54941 0.95440 0.91282 0.77631 0.03959 0.08820 0.22612 1.17438 0.81395 0.75597 0.55744 0.88928 0.77442 0.95277 0.11588 0.17177 0.11237 1.17437 0.81403 0.75632 0.55428 0.91495 0.95401 0.75437 0.09655 0.10675 0.21475 1.17441 0.81410 0.75994 0.51285 0.88973 0.78090 0.94124 0.03348 0.19456 0.11741 1.17442 0.81404 0.75913 0.54754 0.92834 0.94393 0.73668 -0.01280 0.13180 0.21942 1.17438 0.81411 0.75633 0.52635 0.91393 0.79508 0.91339 0.15931 0.21103 -0.04462 1.17435 0.81414 0.75365 0.52277 0.94533 0.91198 0.77605 0.13384 -0.03654 0.22681 1.17453 0.81373 0.80604 0.20946 0.83849 0.76366 0.88416 0.10137 0.16701 0.14371 0.46123 0.16619 0.51511 0.22573 0.49922 0.18508 0.50984 0.20678 0.50572 0.21351 0.51636 0.24058 0.51585 0.24366 0.51642 0.24044 0.51681 0.24090 0.46740 0.14319 -1.8245 0.9725 0.5535 2.1403 -96.6770 -131.8324 -108.5355 17.4676 2.5987 -6.1025 15.6713 -19.4841 3.8128 17.4676 2.5987 -6.1025 -2.2518 51.0160 -31.1941 -12.8038 18.9823 5.2298 -51.4484 0.1800 -0.6235 15.1786 -5371.2378 -1463.4898 -828.0668 284.2834 -70.2753 102.9051 -13.2759 62.3870 -56.7044 -1238.1108 -1112.4064 -398.5084 -56.3215 40.7866 -39.9300 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 0 276.1601999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469801 0.000000 3.711977 2.317507 0.000000 6.511748 6.082512 5.320235 0.000000 4.961898 4.273178 3.729008 2.269713 0.000000 2.360767 4.430980 2.877109 4.231556 2.617563 0.000000 5.246412 5.254149 4.288221 1.287840 1.314175 2.946173 0.000000 2.423081 3.733069 2.997503 6.264424 4.156253 2.447331 5.014817 0.000000 2.995781 5.430604 3.622816 3.705860 2.893323 1.399743 2.554344 3.806680 0.000000 3.617533 2.403712 2.455566 6.257670 4.082689 3.138163 5.115575 1.429062 4.472657 0.000000 1.265713 4.449248 2.909385 5.616278 3.843016 1.398231 4.329794 1.516528 2.519757 2.616788 0.000000 4.425183 5.781667 4.247075 2.378628 2.403323 2.467480 1.468269 4.878621 1.442321 5.288837 3.802355 0.000000 2.962027 4.852590 4.390388 7.323766 5.198862 3.515271 6.084460 1.416059 4.812342 2.452023 2.482661 5.929216 0.000000 2.892858 6.493587 4.424732 4.828066 4.314270 2.475869 3.823969 4.528962 1.427690 5.392017 3.035698 2.450546 5.383941 0.000000 4.806972 2.735728 3.678028 7.279677 5.049181 4.455936 6.218134 2.461192 5.820889 1.420249 3.891755 6.565433 2.816255 6.767947 0.000000 5.406742 7.036986 5.394231 2.724109 3.652909 3.767565 2.449693 6.210119 2.492891 6.663025 5.007217 1.418915 7.229043 2.832118 7.964929 0.000000 4.335164 5.022328 5.168798 8.213013 5.988726 4.729391 7.036027 2.460312 6.084150 2.836851 3.804036 7.089584 1.411028 6.758776 2.441059 8.441219 0.000000 4.233994 7.611595 5.515857 4.985994 5.093031 3.752344 4.274281 5.922018 2.461840 6.725866 4.436625 2.808295 6.773839 1.403491 8.113316 2.433041 8.149489 0.000000 5.100566 4.142964 4.883713 8.186103 5.916951 5.109207 7.088025 2.844793 6.508793 2.459408 4.356993 7.361071 2.445156 7.355886 1.408596 8.763007 1.413726 8.740720 0.000000 5.337563 7.863500 5.946160 4.124282 4.841573 4.270942 3.750281 6.654161 2.871408 7.287185 5.268459 2.444462 7.596773 2.460395 8.653368 1.400470 8.911968 1.419857 9.380137 0.000000 4.073264 1.402144 1.254582 5.677719 3.754352 3.206097 4.644408 2.547117 4.271993 1.493429 3.085075 4.875059 3.828460 5.234793 2.511678 6.162171 4.325435 6.430263 3.811693 6.843255 0.000000 3.262634 3.881217 2.813678 3.715555 1.746970 1.037631 2.458687 2.558752 2.038851 2.865805 2.101769 2.548115 3.663239 3.353995 4.064800 3.962490 4.662819 4.500654 4.822293 4.756468 2.870368 0.000000 2.720394 5.832242 5.068366 7.625181 5.647677 3.697731 6.374267 2.163560 4.816525 3.437213 2.625860 6.023605 1.094441 5.160057 3.910591 7.218683 2.181367 6.503015 3.440993 7.429818 4.702782 4.057802 0.000000 2.140228 6.595003 4.484586 5.802642 4.986084 2.694675 4.709785 4.214847 2.165226 5.230335 2.709352 3.435394 4.922438 1.090991 6.570723 3.923081 6.325822 2.179157 7.038114 3.454068 5.245466 3.709208 4.586497 0.000000 5.727385 2.332403 3.925532 7.549748 5.401282 5.192473 6.598761 3.442965 6.496682 2.165840 4.775967 7.097430 3.908736 7.512496 1.092775 8.481102 3.437224 8.811203 2.179924 9.254114 2.690533 4.686464 5.002933 7.390194 0.000000 6.436036 7.494024 6.062628 2.322911 3.913271 4.625572 2.602013 7.034511 3.465921 7.360594 5.937972 2.159672 8.072477 3.924326 8.602813 1.092726 9.216383 3.438658 9.448828 2.183121 6.778324 4.630901 8.119863 5.015174 9.033745 0.000000 5.023036 6.087465 6.243523 9.096181 6.901405 5.611514 7.928245 3.447968 6.918309 3.931847 4.656228 7.948075 2.173876 7.505641 3.435745 9.269156 1.095060 8.878197 2.181701 9.687252 5.419651 5.592923 2.511357 7.008975 4.347646 10.056496 0.000000 4.637005 8.467396 6.282513 6.053210 6.169697 4.630308 5.369436 6.608757 3.445554 7.494919 5.093764 3.903583 7.367034 2.157591 8.881283 3.425665 8.769514 1.095307 9.447124 2.182614 7.239654 5.465193 6.988594 2.498895 9.615342 4.349851 9.439930 0.000000 6.172472 4.763840 5.820172 9.051150 6.788537 6.175467 8.008790 3.939574 7.574776 3.449010 5.451331 8.375048 3.439391 8.446381 2.172940 9.785586 2.181686 9.828635 1.094806 10.444216 4.682128 5.827668 4.350128 8.129059 2.513570 10.432388 2.518813 10.540206 0.000000 6.342659 8.861654 6.940991 4.758840 5.792790 5.364819 4.616347 7.743011 3.965272 8.369997 6.343096 3.437167 8.671279 3.450115 9.739010 2.166979 9.994985 2.189847 10.474011 1.093881 7.878696 5.831858 8.467512 4.358493 10.322090 2.524638 10.755076 2.522440 11.537766 0.000000 5.931615 0.994700 2.377773 5.974077 4.461290 4.799553 5.272215 4.485526 5.597585 3.260019 4.964879 5.805395 5.702720 6.624940 3.720127 6.943504 5.972637 7.621051 5.128525 7.775440 1.962286 4.280109 6.631859 6.810613 3.277355 7.328385 7.047236 8.473061 5.741496 8.713914 0.000000 0.5407916 0.2041195 0.1736440 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= 224 224 224 224 224 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 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 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= 10731 NPrTT= 56416 LenC2= 9375 LenP2D= 30454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.27650390023 -1022.59401949760 0.682484402623 -1023.10765358110 -0.513634083496 -1021.26547939466 1.842174186439 -1023.71046978574 -2.444990391075 -1023.68580534811 0.024664437629 -1023.74865274254 -0.062847394432 -1023.78332303922 -0.034670296683 -1023.78513745632 -0.001814417103 -1023.78537433857 -0.000236882243 -1023.78541208160 -0.000037743037 -1023.78541699366 -0.000004912056 -1023.78548867860 -0.000071684939 -1023.78548864750 0.000000031101 -1023.78548907341 -0.000000425913 -1023.78548926595 -0.000000192537 -1023.78548929348 -0.000000027537 -1023.78548929714 -0.000000003656 -1023.78548929761 -0.000000000470 -1023.78548929767 -0.000000000063 -1023.78548929769 -0.000000000019 -1023.78548930 21 1.020363621077e+03 -5.589340593049e+03 1.947524624404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17799138e-01 3.82606932e-01 2.17757481e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001272198 0.073632479 0.017559866 -0.025853360 0.000418994 -0.017626436 0.069540133 0.016503300 -0.005922320 0.072450485 -0.058505438 -0.021169567 -0.091292725 -0.026973859 0.006896113 -0.009231113 -0.003356297 -0.001511698 0.013517384 0.066182134 0.011025627 0.010826012 0.002256379 -0.000166976 -0.018463967 -0.008898943 0.002495356 0.001616862 0.002640683 -0.006192091 0.008471855 -0.072316958 -0.018211880 0.015398093 0.016535742 0.000764125 0.001685633 0.000048709 0.008801159 -0.014809442 0.011367658 0.003197561 -0.011027811 -0.003058886 -0.007729330 0.000630857 -0.020690541 -0.004185257 -0.001888671 -0.003423719 0.012184708 0.012478970 0.006179827 -0.000474635 -0.010496735 -0.004533522 -0.003233373 0.008079042 0.011930234 0.001232590 -0.046515107 -0.012249885 0.008599728 0.008070250 0.012950371 0.003589350 0.001505648 0.000704544 0.001090187 0.003322085 -0.006807953 -0.001248407 0.001748860 0.000683648 0.001176600 -0.003118175 0.001396479 0.000614371 -0.000861158 -0.000902305 0.002148242 -0.000635837 0.001605932 0.000316104 -0.002289321 -0.001256708 0.000141345 0.003847291 -0.000155596 -0.000430751 0.002021768 -0.001906505 0.006269690 0.091292725 0.022284392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.81132301063 -1023.81136691332 -0.000043902696 -1023.81136610825 0.000000805077 -1023.81136701215 -0.000000903906 -1023.81136715016 -0.000000138005 -1023.81136722544 -0.000000075286 -1023.81136723074 -0.000000005296 -1023.81136723089 -0.000000000156 -1023.81136723093 -0.000000000033 -1023.81136723092 0.000000000008 -1023.81136723 10 1.019171504902e+03 -5.585465198517e+03 1.946349577374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821721 -18.807281 -18.806680 -18.778377 -18.761384 -14.218741 -14.054155 -10.052769 -10.029976 -9.995062 -9.984647 -9.954396 -9.951703 -9.939478 -9.937516 -9.936793 -9.935098 -9.934480 -9.934159 -9.931736 -9.925921 -1.113887 -1.028914 -0.974347 -0.957496 -0.947731 -0.886446 -0.815516 -0.807839 -0.749184 -0.728166 -0.719454 -0.699939 -0.654757 -0.628828 -0.610372 -0.579521 -0.568362 -0.562242 -0.539101 -0.504547 -0.495649 -0.490230 -0.474452 -0.471287 -0.460353 -0.441166 -0.434919 -0.433009 -0.424358 -0.416743 -0.412413 -0.406575 -0.403403 -0.391664 -0.377530 -0.359562 -0.356305 -0.353894 -0.345546 -0.339535 -0.337623 -0.332589 -0.297994 -0.286257 -0.275044 -0.267947 -0.260851 -0.259698 -0.257110 -0.248471 -0.246892 -0.223202 -0.221293 -0.145153 -0.110652 -0.079686 -0.061139 -0.051339 -0.020880 -0.014150 0.030501 0.045568 0.076202 0.080627 0.085336 0.088282 0.110391 0.115789 0.117689 0.120916 0.129533 0.135843 0.144755 0.149619 0.156264 0.171117 0.171912 0.177857 0.190494 0.193973 0.203291 0.216019 0.226479 0.235953 0.241716 0.247622 0.251885 0.256116 0.264337 0.268518 0.272896 0.277960 0.282181 0.297533 0.305978 0.314190 0.319746 0.328930 0.329880 0.338874 0.345687 0.349238 0.351165 0.353212 0.360924 0.365599 0.366909 0.372737 0.379452 0.387063 0.395467 0.401036 0.404441 0.407265 0.417191 0.425397 0.431072 0.445664 0.455462 0.459748 0.473812 0.477487 0.482346 0.500258 0.515937 0.524719 0.540683 0.545328 0.563193 0.569870 0.579311 0.586276 0.591851 0.596315 0.608049 0.615071 0.616863 0.632572 0.650911 0.670290 0.671929 0.677141 0.689761 0.702709 0.710013 0.716643 0.739808 0.754677 0.783565 0.807268 0.814130 0.816587 0.864238 0.877935 0.881313 0.887823 0.902980 0.928740 0.939928 0.941762 0.952885 0.966460 0.982025 0.994039 1.006848 1.023816 1.031539 1.066195 1.088336 1.112038 1.137090 1.139985 1.162841 1.174626 1.218482 1.244025 1.250320 1.300115 1.343497 1.379612 1.411330 1.453298 1.498229 1.572857 1.604209 1.684224 1.747074 1.762405 22.230880 22.293426 22.466994 22.521980 22.536912 22.551080 22.554453 22.579175 22.637113 22.645963 22.652619 22.674493 22.744206 22.756879 31.339297 31.508709 41.446400 41.452860 41.523143 41.548830 41.563164 29.116082 29.116731 29.116727 29.116741 29.116851 22.047159 22.042977 15.956135 15.956371 15.956431 15.954011 15.953657 15.952967 15.954069 15.955412 15.955562 15.954068 15.954329 15.955590 15.955479 15.953837 2.479482 2.503746 2.458208 2.793083 2.849538 2.111138 1.616502 1.611689 1.831941 1.649153 1.660675 1.706480 1.967846 1.756678 1.667296 1.534711 1.642402 1.786654 1.592549 1.392647 2.164295 1.621816 1.681611 1.635404 2.107968 1.504983 1.468627 1.650902 1.989727 1.795218 1.459117 1.403714 1.345700 1.524330 2.097577 1.704745 1.596333 1.341548 1.511089 1.461931 1.516286 1.544173 1.675493 2.277193 2.381909 2.381625 1.364467 1.450198 1.288524 2.555824 2.344768 2.255718 1.829336 2.442306 1.839792 1.716560 1.515411 1.764228 2.030730 1.946315 1.607183 2.921672 2.034569 1.784734 1.760445 1.756345 1.712901 1.402767 1.213681 1.488541 1.628058 1.974670 1.981496 2.018897 1.621886 2.281400 1.994969 1.622512 1.535692 1.390592 1.656899 1.510534 2.403017 1.562306 1.432430 1.307026 1.337575 1.647725 1.809241 1.409664 1.706466 1.640642 1.498020 1.683659 1.992740 1.420658 1.573290 1.751192 1.973097 1.658785 1.803066 1.865692 2.082710 1.473227 1.754898 1.771781 1.883960 1.897223 1.602766 2.108393 2.028054 1.889174 1.910418 2.318043 1.975730 2.161754 2.084079 2.083983 2.059216 1.639662 2.286370 2.402093 2.027565 2.687317 1.794148 2.362195 2.358453 2.460146 2.106864 2.202013 2.241874 2.223420 3.237339 2.486562 3.062723 2.251730 2.054355 2.064584 2.447513 2.654781 2.766581 2.538827 2.516174 2.425876 2.365011 2.554921 2.479312 2.507646 2.540365 2.568133 2.623059 2.723554 2.696473 2.621267 2.632580 2.912249 2.861770 2.866989 2.702524 2.813664 2.906261 2.949684 2.897425 2.935568 2.889463 2.823285 2.862290 2.941727 2.863376 2.814462 3.034186 2.637979 2.833477 2.970784 2.753230 2.855085 2.876436 2.762235 2.933690 3.977248 3.261447 2.963682 3.722012 4.854611 4.771009 5.094086 5.302838 5.265551 57.412146 57.410396 57.404963 57.404393 57.407830 57.404240 57.402418 57.399845 57.395907 57.399173 57.395619 57.397642 57.382236 57.383339 80.065891 80.072739 105.852140 105.852122 105.843747 105.838280 105.840765 1.019171504902D+03 PT8411.600S 2018-01-10T01:26:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.184309 -0.439655 -0.211699 -0.177749 -0.235914 -0.468227 0.046611 0.200561 0.388282 0.079004 0.105617 0.140696 -0.361573 -0.288022 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22.75688 31.33930 31.50871 41.44640 41.45286 41.52314 41.54883 41.56316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82172 -18.80728 -18.80668 -18.77838 -18.76138 -14.21874 -14.05415 -10.05277 -10.02998 -9.99506 -9.98465 -9.95440 -9.95170 -9.93948 -9.93752 -9.93679 -9.93510 -9.93448 -9.93416 -9.93174 -9.92592 -1.11389 -1.02891 -0.97435 -0.95750 -0.94773 -0.88645 -0.81552 -0.80784 -0.74918 -0.72817 -0.71945 -0.69994 -0.65476 -0.62883 -0.61037 -0.57952 -0.56836 -0.56224 -0.53910 -0.50455 -0.49565 -0.49023 -0.47445 -0.47129 -0.46035 -0.44117 -0.43492 -0.43301 -0.42436 -0.41674 -0.41241 -0.40658 -0.40340 -0.39166 -0.37753 -0.35956 -0.35630 -0.35389 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85916 0.97432 0.86926 1.32268 1.03351 1.01796 0.43242 0.25308 0.33878 1.13236 0.85938 0.95262 0.89301 1.22045 1.22958 0.99667 0.45826 0.46715 0.22291 1.13254 0.85913 0.97556 0.86718 1.03896 1.03852 1.29471 0.27319 0.31610 0.44074 1.13276 0.85882 0.99132 0.93356 1.13776 1.12764 1.02229 0.32277 0.34234 0.32898 1.13272 0.85890 0.98178 0.94622 0.88237 1.25674 1.16068 0.18466 0.43545 0.41920 1.15914 0.83102 0.82558 0.75958 0.96182 1.05522 1.10608 0.09632 0.25191 0.38934 1.15966 0.83047 0.89245 0.65382 0.94130 0.99219 0.97270 0.06694 0.20511 0.25668 1.17435 0.81377 0.75270 0.48213 0.88668 0.78925 0.92178 -0.03303 0.14491 -0.12924 1.17439 0.81400 0.76907 0.30986 0.83439 0.90687 0.82702 -0.08832 -0.04429 0.09835 1.17433 0.81387 0.75079 0.48342 0.90049 0.82848 0.88324 -0.04290 0.15129 -0.05585 1.17451 0.81391 0.78890 0.30240 0.89298 0.82547 0.76800 0.09869 0.08396 0.14116 1.17431 0.81391 0.75725 0.39454 0.93183 0.79653 0.86215 -0.07848 0.01910 0.15105 1.17440 0.81399 0.75636 0.55686 0.88994 0.78220 0.93584 0.08471 0.20213 0.16322 1.17434 0.81406 0.75420 0.55752 0.93637 0.87945 0.81279 0.04376 0.12448 0.21052 1.17441 0.81398 0.75667 0.56411 0.88426 0.76163 0.95806 0.08659 0.19504 0.12112 1.17438 0.81403 0.75738 0.56224 0.90481 0.90626 0.80356 0.08475 0.12971 0.19626 1.17444 0.81412 0.75964 0.52951 0.88900 0.77027 0.93797 0.06113 0.18650 0.09666 1.17445 0.81406 0.76023 0.55296 0.91875 0.89477 0.77867 -0.00037 0.14654 0.18464 1.17442 0.81413 0.75702 0.53377 0.91138 0.78404 0.90957 0.16241 0.21431 -0.04510 1.17438 0.81416 0.75384 0.53713 0.94141 0.87225 0.80137 0.13663 0.02859 0.16399 1.17462 0.81377 0.80311 0.26242 0.80486 0.76923 0.86870 0.14598 0.13180 0.13466 0.46615 0.16813 0.51197 0.21974 0.50266 0.17713 0.51058 0.20639 0.50649 0.20753 0.51431 0.24410 0.51410 0.24595 0.51432 0.24408 0.51379 0.24398 0.47060 0.13785 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.233692 -0.432399 -0.236627 -0.198240 -0.258711 -0.436030 0.028670 0.196698 0.398660 0.112846 0.110017 0.177807 -0.359657 -0.307495 -0.315863 -0.333389 -0.219220 -0.224697 -0.215939 -0.223749 0.090851 0.365720 0.268294 0.320213 0.283031 0.285974 0.241590 0.239953 0.241595 0.242231 0.391556 0.00000 -4.26591338e-01 1.56357934e-01 4.77386868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0843 0.3974 1.2134 1.6751 -90.4456 -133.9504 -111.9510 15.4092 2.1541 -5.1603 21.6701 -21.8347 0.1646 15.4092 2.1541 -5.1603 1.4854 26.0322 -18.3836 3.3971 16.6946 31.6630 -46.7866 -0.9857 19.2624 4.5747 -4997.3688 -1184.7925 -1106.1833 148.6133 73.5184 -58.8802 -281.3184 199.2312 -246.3398 -1160.4643 -1143.9400 -465.0813 -103.7807 134.7944 -19.9448 0 -1023.8113672 6.792E-9 2.274E-5 16.1111754,-16.2335886,0.1224132,11.4564001,1.6015332,-3.8365258 C01 [X(C14H10N2O5)] -0.4265913 0.1563579 0.4773869 @ 0.000016351 0.000025582 0.000007094 -0.000017072 0.000020863 0.000011831 -0.000011109 0.000025910 0.000014700 0.000004237 -0.000001554 -0.000009977 -0.000034422 0.000000473 0.000003148 -0.000016639 -0.000001309 -0.000018763 0.000046536 0.000046752 0.000013395 0.000013015 0.000018363 -0.000004072 0.000046342 0.000042508 0.000013132 -0.000009762 0.000016076 0.000035242 -0.000044739 -0.000041456 0.000004519 -0.000051468 -0.000087709 -0.000042399 0.000000294 -0.000005642 0.000015026 -0.000018625 -0.000009895 0.000001146 0.000014387 0.000010042 -0.000031671 0.000022643 0.000036328 0.000024999 -0.000015468 -0.000008791 -0.000007085 -0.000010198 0.000020071 0.000015661 -0.000003839 0.000000883 0.000022634 0.000006531 -0.000032924 -0.000018283 0.000046199 -0.000050508 -0.000061087 0.000008502 -0.000008224 0.000014158 0.000009386 -0.000005851 -0.000003510 -0.000001740 -0.000004568 0.000002725 -0.000001270 -0.000001227 -0.000001717 0.000000170 -0.000001276 -0.000003163 -0.000002639 -0.000001175 -0.000002565 0.000005198 -0.000005360 0.000003444 -0.000002281 -0.000000302 -0.000003401 0.000001293 0.000001606 0.000004818 0.000000185 0.000002313 0.000000021 276.1601999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237481 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8637.inp" -scrdir="/scratch/" chk=000237481-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 000237481 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000116 0.000035 0.034313 0.012069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.948002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.1327200400 230 544 230 74 74 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 0 276.1601999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469801 0.000000 3.711977 2.317506 0.000000 6.511748 6.082512 5.320235 0.000000 4.961898 4.273178 3.729008 2.269713 0.000000 2.360767 4.430980 2.877110 4.231557 2.617563 0.000000 5.246412 5.254150 4.288222 1.287840 1.314176 2.946174 0.000000 2.423081 3.733069 2.997503 6.264424 4.156252 2.447331 5.014817 0.000000 2.995782 5.430604 3.622817 3.705860 2.893322 1.399743 2.554344 3.806680 0.000000 3.617532 2.403711 2.455566 6.257669 4.082688 3.138162 5.115575 1.429062 4.472657 0.000000 1.265713 4.449247 2.909386 5.616278 3.843015 1.398230 4.329795 1.516528 2.519757 2.616788 0.000000 4.425184 5.781667 4.247075 2.378628 2.403323 2.467480 1.468268 4.878621 1.442321 5.288836 3.802355 0.000000 2.962028 4.852590 4.390388 7.323767 5.198862 3.515272 6.084461 1.416059 4.812343 2.452023 2.482661 5.929217 0.000000 2.892858 6.493587 4.424732 4.828067 4.314270 2.475869 3.823969 4.528962 1.427691 5.392017 3.035698 2.450547 5.383942 0.000000 4.806972 2.735728 3.678028 7.279677 5.049181 4.455937 6.218135 2.461193 5.820890 1.420250 3.891755 6.565432 2.816255 6.767947 0.000000 5.406742 7.036986 5.394231 2.724110 3.652909 3.767565 2.449693 6.210118 2.492890 6.663024 5.007217 1.418915 7.229043 2.832119 7.964929 0.000000 4.335164 5.022328 5.168799 8.213013 5.988726 4.729391 7.036028 2.460312 6.084150 2.836851 3.804036 7.089584 1.411027 6.758776 2.441060 8.441219 0.000000 4.233993 7.611595 5.515858 4.985995 5.093030 3.752344 4.274281 5.922017 2.461840 6.725865 4.436625 2.808295 6.773839 1.403490 8.113316 2.433041 8.149488 0.000000 5.100566 4.142963 4.883712 8.186103 5.916950 5.109207 7.088025 2.844793 6.508792 2.459408 4.356993 7.361070 2.445156 7.355886 1.408595 8.763007 1.413727 8.740719 0.000000 5.337564 7.863500 5.946161 4.124283 4.841574 4.270942 3.750281 6.654162 2.871408 7.287186 5.268459 2.444462 7.596774 2.460396 8.653368 1.400470 8.911969 1.419857 9.380137 0.000000 4.073263 1.402144 1.254582 5.677720 3.754352 3.206098 4.644409 2.547117 4.271994 1.493429 3.085075 4.875060 3.828460 5.234794 2.511678 6.162172 4.325435 6.430263 3.811693 6.843256 0.000000 3.262634 3.881216 2.813679 3.715555 1.746970 1.037632 2.458688 2.558751 2.038851 2.865804 2.101769 2.548115 3.663239 3.353995 4.064799 3.962491 4.662818 4.500654 4.822292 4.756469 2.870368 0.000000 2.720395 5.832242 5.068367 7.625181 5.647677 3.697731 6.374268 2.163560 4.816526 3.437214 2.625861 6.023606 1.094441 5.160057 3.910591 7.218684 2.181366 6.503015 3.440993 7.429819 4.702782 4.057802 0.000000 2.140228 6.595003 4.484587 5.802643 4.986084 2.694675 4.709785 4.214847 2.165227 5.230335 2.709352 3.435395 4.922438 1.090992 6.570723 3.923082 6.325821 2.179157 7.038114 3.454069 5.245466 3.709209 4.586498 0.000000 5.727385 2.332404 3.925532 7.549748 5.401282 5.192473 6.598762 3.442966 6.496682 2.165840 4.775967 7.097430 3.908736 7.512497 1.092775 8.481103 3.437224 8.811203 2.179923 9.254115 2.690533 4.686464 5.002933 7.390194 0.000000 6.436036 7.494024 6.062628 2.322912 3.913271 4.625572 2.602013 7.034510 3.465920 7.360593 5.937972 2.159672 8.072477 3.924327 8.602813 1.092726 9.216383 3.438658 9.448828 2.183120 6.778324 4.630901 8.119863 5.015174 9.033745 0.000000 5.023036 6.087465 6.243524 9.096182 6.901405 5.611514 7.928246 3.447968 6.918309 3.931847 4.656229 7.948075 2.173876 7.505642 3.435745 9.269156 1.095060 8.878197 2.181702 9.687253 5.419651 5.592923 2.511357 7.008975 4.347646 10.056497 0.000000 4.637005 8.467395 6.282513 6.053210 6.169696 4.630307 5.369435 6.608756 3.445553 7.494918 5.093764 3.903583 7.367034 2.157591 8.881282 3.425664 8.769513 1.095307 9.447124 2.182613 7.239654 5.465193 6.988595 2.498895 9.615341 4.349850 9.439929 0.000000 6.172472 4.763840 5.820172 9.051150 6.788536 6.175467 8.008790 3.939575 7.574777 3.449011 5.451331 8.375048 3.439391 8.446382 2.172940 9.785587 2.181687 9.828635 1.094807 10.444217 4.682128 5.827668 4.350129 8.129060 2.513570 10.432388 2.518814 10.540206 0.000000 6.342660 8.861654 6.940991 4.758842 5.792790 5.364819 4.616347 7.743011 3.965271 8.369996 6.343096 3.437168 8.671280 3.450115 9.739010 2.166980 9.994984 2.189847 10.474011 1.093881 7.878697 5.831859 8.467513 4.358493 10.322091 2.524639 10.755076 2.522439 11.537766 0.000000 5.931615 0.994700 2.377772 5.974077 4.461290 4.799553 5.272215 4.485526 5.597585 3.260019 4.964879 5.805394 5.702721 6.624941 3.720127 6.943503 5.972637 7.621051 5.128525 7.775440 1.962286 4.280108 6.631859 6.810614 3.277355 7.328384 7.047236 8.473061 5.741496 8.713914 0.000000 C14H10N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,8,10,9,12,11,21,6,7,1,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1/rA:31O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s1s6s8;s7s9;s8;s9;s10;s12;s13;s14;s15s17;s16s18;s2s3s10;s6;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5407915 0.2041195 0.1736439 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= 10731 NPrTT= 56416 LenC2= 9375 LenP2D= 30454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.27724808862 -1023.32266773369 -0.045419645062 -1021.09969253506 2.222975198624 -1023.39621743750 -2.296524902434 -1023.25326082030 0.142956617194 -1023.75838705247 -0.505126232165 -1023.77683262119 -0.018445568727 -1023.80701274434 -0.030180123151 -1023.81060036150 -0.003587617152 -1023.81127514300 -0.000674781503 -1023.81137068171 -0.000095538713 -1023.81138541255 -0.000014730841 -1023.81139277291 -0.000007360359 -1023.81139753501 -0.000004762097 -1023.81135831430 0.000039220709 -1023.81134860166 0.000009712639 -1023.81135963995 -0.000011038283 -1023.81135984886 -0.000000208916 -1023.81135996150 -0.000000112641 -1023.81135997496 -0.000000013462 -1023.81135998193 -0.000000006960 -1023.81135998214 -0.000000000213 -1023.81135998218 -0.000000000045 -1023.81135998220 -0.000000000016 -1023.81135998 24 1.019171624067e+03 -5.585465455216e+03 1.946349751127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035388. 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= 26565 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= 1.20D-14 1.04D-09 XBig12= 7.97D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 7.55D+02 8.90D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.96D+00 1.58D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 1.93D-03 5.18D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 4.28D-07 4.44D-05. 24 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 4.35D-11 8.96D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 9.19D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.977 1.657 200.303 29.322 -6.219 112.007 563.400 22.699 498.900 71.798 -51.038 213.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2559.700S 2018-01-10T01:37:23.000+01:00 -18.82171 -18.80729 -18.80668 -18.77837 -18.76138 -14.21874 -14.05417 -10.05276 -10.02998 -9.99507 -9.98464 -9.95439 -9.95170 -9.93948 -9.93751 -9.93679 -9.93509 -9.93448 -9.93416 -9.93173 -9.92592 -1.11389 -1.02891 -0.97435 -0.95750 -0.94773 -0.88645 -0.81552 -0.80784 -0.74918 -0.72817 -0.71945 -0.69994 -0.65476 -0.62883 -0.61037 -0.57952 -0.56836 -0.56224 -0.53910 -0.50455 -0.49565 -0.49023 -0.47446 -0.47128 -0.46035 -0.44116 -0.43492 -0.43301 -0.42435 -0.41674 -0.41241 -0.40657 -0.40340 -0.39167 -0.37753 -0.35956 -0.35630 -0.35389 -0.34554 -0.33953 -0.33762 -0.33259 -0.29799 -0.28625 -0.27505 -0.26795 -0.26085 -0.25970 -0.25710 -0.24848 -0.24689 -0.22320 -0.22129 -0.14515 -0.11065 -0.07968 -0.06114 -0.05134 -0.02088 -0.01415 0.03050 0.04556 0.07619 0.08062 0.08534 0.08828 0.11039 0.11578 0.11769 0.12091 0.12953 0.13585 0.14476 0.14961 0.15626 0.17112 0.17191 0.17786 0.19051 0.19398 0.20327 0.21599 0.22646 0.23593 0.24171 0.24763 0.25188 0.25612 0.26435 0.26858 0.27289 0.27796 0.28221 0.29750 0.30597 0.31419 0.31972 0.32896 0.32984 0.33886 0.34567 0.34925 0.35115 0.35322 0.36093 0.36561 0.36690 0.37275 0.37943 0.38708 0.39547 0.40106 0.40447 0.40726 0.41719 0.42541 0.43107 0.44566 0.45546 0.45974 0.47383 0.47746 0.48235 0.50026 0.51593 0.52472 0.54070 0.54531 0.56318 0.56988 0.57931 0.58628 0.59185 0.59632 0.60805 0.61509 0.61685 0.63259 0.65095 0.67026 0.67192 0.67714 0.68977 0.70269 0.71002 0.71664 0.73981 0.75468 0.78358 0.80728 0.81413 0.81659 0.86422 0.87794 0.88132 0.88781 0.90300 0.92875 0.93994 0.94173 0.95289 0.96643 0.98205 0.99405 1.00686 1.02382 1.03155 1.06617 1.08835 1.11208 1.13693 1.13996 1.16282 1.17459 1.21849 1.24400 1.25032 1.30011 1.34348 1.37962 1.41131 1.45330 1.49818 1.57285 1.60422 1.68423 1.74706 1.76240 22.23088 22.29343 22.46700 22.52198 22.53691 22.55108 22.55445 22.57918 22.63711 22.64596 22.65262 22.67450 22.74421 22.75688 31.33929 31.50869 41.44640 41.45286 41.52315 41.54883 41.56317 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.233718 -0.432440 -0.236619 -0.198235 -0.258692 -0.435966 0.028690 0.196633 0.398644 0.113081 0.110095 0.177683 -0.359666 -0.307529 -0.316047 -0.333328 -0.219277 -0.224655 -0.215969 -0.223759 0.090873 0.365733 0.268312 0.320196 0.283072 0.285948 0.241615 0.239938 0.241601 0.242232 0.391553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.233718 -0.040887 -0.236619 -0.198235 -0.258692 -0.070233 0.028690 0.196633 0.398644 0.113081 0.110095 0.177683 -0.091354 0.012667 -0.032975 -0.047380 0.022338 0.015283 0.025632 0.018474 0.090873 0.00000 -4.50647415e-01 -4.60689191e-01 -1.38107227e-01 2.82976923e+02 1.65681693e+00 2.00303283e+02 2.93217802e+01 -6.21913424e+00 1.12007037e+02 -5.3574 -0.0007 -0.0003 0.0004 2.1386 6.3868 14.3830 31.9886 45.6124 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 14.2726 31.9339 45.6092 53.4281 78.3275 108.3985 115.9060 124.4029 175.3953 186.1441 220.9072 236.5409 288.2166 302.3216 328.6225 360.8051 382.1366 402.3921 411.8238 424.2214 491.4296 523.7680 528.8882 533.5478 583.0443 590.6377 600.0245 649.8710 663.6158 665.5522 682.3873 706.8273 727.2360 752.2625 774.5639 782.4772 785.3499 792.2980 841.3814 870.4167 897.0131 899.1156 905.9614 980.3858 982.8330 1003.9552 1008.4638 1008.7870 1034.3885 1036.3609 1060.5476 1083.2783 1114.2002 1143.0256 1156.6801 1161.1440 1179.8519 1187.7402 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