Gaussian 09 GINC-KIMIK2063 CBGUSER 000080775 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6035.inp" -scrdir="/scratch/" chk=000080775.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080775 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 4 5 7 8 13 29 10 24 25 8 9 11 10 19 12 12 20 21 14 15 16 22 17 23 18 26 18 27 28 1.6341 1.4547 1.4536 1.7492 1.3625 1.3842 0.9861 1.4103 1.0113 1.0112 1.3948 1.3948 1.3949 1.3949 1.0868 1.3949 1.3949 1.0868 1.087 1.3835 1.3835 1.3948 1.0853 1.3949 1.0857 1.3949 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 1 10 10 24 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 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 4 5 7 5 7 7 13 29 24 25 25 8 9 9 7 11 11 10 19 19 9 12 12 12 20 20 11 21 21 14 15 15 16 22 22 17 23 23 18 26 26 18 27 27 17 28 28 107.0376 108.1698 105.1149 120.7903 107.8776 106.8305 117.6332 115.4034 120.0269 120.0673 119.9057 120.8638 119.1366 119.9995 120.9987 119.0028 119.9985 120.002 121.1179 118.88 120.013 119.9841 120.0029 120.0057 121.007 118.9837 119.9914 120.6988 119.3097 119.1781 119.1757 121.6462 119.1799 122.4344 118.3821 119.1724 120.9018 119.9258 120.0015 120.0178 119.9806 120.0062 119.9912 120.0026 119.9938 120.001 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 4 4 5 5 13 13 8 8 24 24 25 25 1 1 9 9 1 1 8 8 2 2 7 7 7 7 19 19 6 6 9 9 8 8 20 20 2 2 15 15 2 2 14 14 13 13 22 22 13 13 23 23 14 14 26 26 15 15 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 7 7 7 7 7 7 8 8 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 29 29 29 8 9 8 9 8 9 7 11 14 15 9 12 9 12 2 11 2 11 10 19 10 19 12 20 12 20 6 12 6 12 11 21 11 21 10 21 10 21 16 22 16 22 17 23 17 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -52.8805 175.5086 61.6611 69.9899 -109.9992 -176.0549 3.956 -44.7922 135.2187 -120.0095 60.003 44.9984 -135.0001 -179.9627 0.0442 -0.0546 179.9523 0.0071 179.9945 179.9962 -0.0164 -179.9943 0.1456 0.0164 -179.8437 179.9938 0.6879 0.0062 -179.2998 -179.9993 -0.0062 -0.1361 179.857 179.9891 -0.1573 -0.004 179.8496 0.004 -179.8516 179.324 -0.5316 179.9855 0.6819 -0.016 -179.3197 -179.9935 0.0206 0.008 -179.9779 0.0203 -179.8422 179.3523 -0.5102 -0.0044 179.9955 179.9817 -0.0184 -0.0169 -179.9645 179.8456 -0.102 0.0089 179.9565 -179.991 -0.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9045 NPrTT= 46163 LenC2= 8118 LenP2D= 26449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.62D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00378 0.00987 0.01546 0.01557 0.01741 0.01976 0.02026 0.02104 0.02143 0.02157 0.02157 0.02157 0.02158 0.02160 0.02167 0.02172 0.02184 0.02221 0.02241 0.02254 0.02302 0.02348 0.02854 0.08315 0.10522 0.12491 0.12761 0.15348 0.15922 0.15984 0.15998 0.16000 0.16001 0.16003 0.16008 0.16016 0.16057 0.16695 0.17680 0.21889 0.21922 0.22021 0.22569 0.23128 0.23448 0.23795 0.24369 0.25005 0.25054 0.27325 0.28615 0.34722 0.35173 0.35207 0.35227 0.35258 0.35271 0.35303 0.35597 0.35799 0.42178 0.42472 0.42493 0.43225 0.44065 0.45756 0.45765 0.46337 0.46469 0.46514 0.46653 0.46885 0.47297 0.47803 0.49487 0.50413 0.51854 0.54011 0.78333 0.91131 RFO step: Lambda=-3.75665837D-08. 1 2 3 0.00177292 0.00000224 0.00000000 0.00000057 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.51316 3.05447 3.05568 3.54834 2.65833 2.69131 1.89216 2.62981 1.91919 1.91951 2.65999 2.64810 2.67465 2.68942 2.07031 2.69945 2.65543 2.06856 2.07139 2.66993 2.66699 2.67073 2.06766 2.66772 2.06726 2.67267 2.07038 2.67506 2.07010 2.06928 1.89650 1.87682 1.68577 2.08157 1.86951 2.00989 2.09369 1.84694 2.10941 2.11127 2.06251 2.09740 2.02415 2.16151 2.08883 2.14712 2.04295 2.07290 2.08404 2.12608 2.10592 2.11310 2.06417 2.10739 2.07489 2.10089 2.11743 2.08438 2.08135 2.14448 2.01506 2.12206 2.07087 2.10394 2.10801 2.07664 2.07921 2.12732 2.10676 2.08064 2.09571 2.10235 2.08456 2.09627 2.08761 2.09755 2.09800 1.95719 -0.31833 -2.39582 1.06004 -2.06535 3.01264 -0.11276 -0.91062 2.24717 -2.27808 0.96571 0.48488 -2.71640 -3.14012 0.00317 -0.00173 3.14156 0.11773 -3.12006 -3.04139 0.00401 3.12198 -0.00098 -0.00276 -3.12571 3.04139 -0.09331 -0.00051 -3.13521 3.14131 -0.00194 -0.01940 3.12054 -3.13794 -0.00462 0.00532 3.13863 -0.00411 -3.13743 3.13049 -0.00284 3.09063 -0.02213 0.01230 -3.10045 -3.09080 0.04524 -0.00805 3.12798 -0.00589 -3.13423 3.10679 -0.02155 -0.00271 3.14095 -3.13858 0.00508 -0.00451 -3.13878 3.12371 -0.01056 0.00889 -3.14003 -3.13479 -0.00053 0.00005 -0.00008 -0.00007 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00001 -0.00010 -0.00010 -0.00011 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00018 -0.00015 0.00001 -0.00022 -0.00006 0.00028 0.00016 -0.00013 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00026 0.00026 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00008 -0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00216 -0.00190 -0.00217 0.00001 0.00010 0.00020 0.00029 0.00009 0.00018 -0.00224 -0.00223 0.00135 0.00114 0.00005 0.00013 0.00008 0.00016 0.00016 0.00016 0.00007 0.00006 -0.00015 -0.00013 -0.00005 -0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00008 0.00000 0.00007 -0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00005 -0.00006 -0.00017 -0.00022 0.00004 0.00000 0.00018 0.00016 -0.00003 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00013 -0.00006 -0.00002 -0.00007 0.00008 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00006 0.00001 -0.00001 -0.00006 -0.00010 -0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00107 0.00105 0.00110 -0.00010 -0.00016 -0.00002 -0.00009 -0.00008 -0.00014 -0.00051 -0.00048 0.00085 0.00080 0.00009 -0.00012 0.00021 0.00000 0.00000 -0.00003 0.00007 0.00004 0.00000 0.00007 -0.00006 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00016 0.00005 -0.00023 -0.00002 0.00020 0.00016 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00006 -0.00006 0.00000 -0.00001 0.00006 0.00006 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00007 -0.00012 -0.00016 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00023 -0.00018 0.00007 -0.00021 -0.00007 0.00022 0.00007 -0.00018 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00030 0.00027 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00006 -0.00002 0.00006 -0.00004 -0.00001 -0.00014 0.00012 0.00000 0.00002 -0.00009 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00108 -0.00085 -0.00107 -0.00008 -0.00006 0.00018 0.00020 0.00001 0.00004 -0.00275 -0.00270 0.00220 0.00194 0.00014 0.00001 0.00029 0.00016 0.00016 0.00013 0.00014 0.00011 -0.00014 -0.00006 -0.00012 -0.00004 -0.00009 -0.00006 -0.00002 0.00000 -0.00008 0.00005 -0.00016 -0.00004 0.00015 0.00012 0.00003 0.00000 -0.00004 -0.00001 -0.00007 -0.00004 -0.00023 -0.00028 0.00004 -0.00001 0.00024 0.00022 -0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 3.51312 3.05440 3.05556 3.54817 2.65830 2.69126 1.89219 2.62981 1.91919 1.91952 2.66003 2.64812 2.67466 2.68941 2.07031 2.69945 2.65543 2.06855 2.07140 2.66998 2.66696 2.67068 2.06767 2.66775 2.06726 2.67271 2.07039 2.67503 2.07010 2.06928 1.89674 1.87664 1.68584 2.08136 1.86945 2.01012 2.09376 1.84675 2.10943 2.11128 2.06248 2.09740 2.02417 2.16149 2.08854 2.14740 2.04298 2.07291 2.08402 2.12609 2.10594 2.11310 2.06414 2.10734 2.07495 2.10087 2.11749 2.08434 2.08133 2.14434 2.01518 2.12206 2.07089 2.10385 2.10808 2.07663 2.07922 2.12733 2.10674 2.08068 2.09569 2.10236 2.08456 2.09627 2.08763 2.09753 2.09801 1.95611 -0.31918 -2.39689 1.05996 -2.06541 3.01282 -0.11256 -0.91060 2.24721 -2.28083 0.96301 0.48708 -2.71446 -3.13998 0.00318 -0.00144 -3.14146 0.11790 -3.11993 -3.04125 0.00411 3.12183 -0.00104 -0.00288 -3.12575 3.04130 -0.09337 -0.00054 -3.13521 3.14123 -0.00189 -0.01956 3.12050 -3.13778 -0.00450 0.00535 3.13863 -0.00415 -3.13744 3.13042 -0.00288 3.09040 -0.02240 0.01234 -3.10046 -3.09056 0.04546 -0.00807 3.12795 -0.00594 -3.13424 3.10679 -0.02152 -0.00270 3.14095 -3.13855 0.00510 -0.00448 -3.13876 3.12371 -0.01057 0.00887 -3.14004 -3.13479 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.006111 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.328452e-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 1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 4 5 7 8 13 29 10 24 25 8 9 11 10 19 12 12 20 21 14 15 16 22 17 23 18 26 18 27 28 1.8591 1.6164 1.617 1.8777 1.4067 1.4242 1.0013 1.3916 1.0156 1.0158 1.4076 1.4013 1.4154 1.4232 1.0956 1.4285 1.4052 1.0946 1.0961 1.4129 1.4113 1.4133 1.0942 1.4117 1.0939 1.4143 1.0956 1.4156 1.0955 1.095 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 3 3 3 4 4 5 8 1 10 10 24 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 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 4 5 7 5 7 7 13 29 24 25 25 8 9 9 7 11 11 10 19 19 9 12 12 12 20 20 11 21 21 14 15 15 16 22 22 17 23 23 18 26 26 18 27 27 17 28 28 108.6617 107.5336 96.5876 119.2651 107.1152 115.1585 119.9597 105.8216 120.86 120.9667 118.1731 120.1724 115.975 123.8455 119.6814 123.0212 117.0526 118.7686 119.4068 121.8157 120.6603 121.0716 118.268 120.7445 118.8824 120.3719 121.3199 119.4261 119.2524 122.8697 115.4543 121.5852 118.6521 120.5469 120.78 118.9827 119.1298 121.8866 120.7085 119.2118 120.0753 120.4558 119.4366 120.1075 119.6113 120.1807 120.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 3 4 4 5 5 13 13 8 8 24 24 25 25 1 1 9 9 1 1 8 8 2 2 7 7 7 7 19 19 6 6 9 9 8 8 20 20 2 2 15 15 2 2 14 14 13 13 22 22 13 13 23 23 14 14 26 26 15 15 27 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 7 7 7 7 7 7 8 8 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 29 29 29 8 9 8 9 8 9 7 11 14 15 9 12 9 12 2 11 2 11 10 19 10 19 12 20 12 20 6 12 6 12 11 21 11 21 10 21 10 21 16 22 16 22 17 23 17 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 112.1387 -18.2392 -137.2704 60.7361 -118.3361 172.6117 -6.4604 -52.1744 128.7534 -130.5244 55.3312 27.7815 -155.6381 -179.9156 0.1819 -0.0993 -180.0019 6.7457 -178.7661 -174.2587 0.2295 178.876 -0.0559 -0.1581 -179.0901 174.2588 -5.3461 -0.0294 -179.6343 179.9836 -0.1111 -1.1114 178.7939 -179.7905 -0.265 0.3046 179.8302 -0.2353 -179.7617 179.3637 -0.1627 177.0799 -1.2677 0.7048 -177.6429 -177.0896 2.5918 -0.4611 179.2203 -0.3377 -179.5781 178.0059 -1.2345 -0.1553 179.9634 -179.8275 0.2912 -0.2587 -179.8386 178.9751 -0.6048 0.5095 -179.9106 -179.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012426 0.000000 1.634086 3.272376 0.000000 1.454717 4.409628 2.485848 0.000000 1.453625 2.825629 2.502937 2.528667 0.000000 5.142627 5.562378 5.968840 5.075918 6.102183 0.000000 1.749216 2.399908 2.687130 2.595820 2.577831 3.705177 0.000000 2.740183 1.362515 3.314611 3.890199 3.054822 4.200022 1.394830 0.000000 2.716812 3.667531 3.665427 2.881106 3.734239 2.429590 1.394798 2.415883 0.000000 4.018993 4.152092 4.839246 4.273119 4.891957 1.410304 2.416014 2.789718 1.394947 0.000000 4.034809 2.376000 4.579241 5.009218 4.395279 3.704872 2.416000 1.394947 2.789661 2.415883 0.000000 4.538980 3.652070 5.214042 5.162956 5.159347 2.429172 2.789886 2.416121 2.416091 1.394873 1.394869 0.000000 3.995196 1.384177 3.704932 5.395327 3.932417 6.317225 3.437140 2.349861 4.611483 4.942401 2.946733 4.258702 0.000000 4.159181 2.386907 3.433370 5.412086 4.507836 6.227896 3.628734 2.844918 4.625258 4.954470 3.353678 4.412987 1.383518 0.000000 5.199149 2.386832 4.929655 6.636435 4.857138 7.447267 4.696327 3.495333 5.869377 6.083361 3.843812 5.212516 1.383465 2.415905 0.000000 5.476769 3.658629 4.537113 6.692219 5.797756 7.319979 5.002610 4.188686 5.918275 6.127662 4.479643 5.483567 2.396070 1.394768 2.789696 0.000000 6.303093 3.658674 5.753274 7.716174 6.073479 8.381964 5.823644 4.655044 6.934216 7.071706 4.857464 6.145344 2.396082 2.789599 1.394942 2.415870 0.000000 6.419670 4.150984 5.589595 7.740327 6.472966 8.325753 5.949876 4.932934 6.955033 7.090850 5.122631 6.262199 2.766807 2.415973 2.416026 1.394937 1.394757 0.000000 2.870981 4.561154 3.853373 2.464680 4.027465 2.639064 2.166390 3.408134 1.086759 2.142727 3.876268 3.393242 5.521290 5.444790 6.815613 6.719986 7.871858 7.830720 0.000000 4.905265 2.628363 5.317689 5.994493 5.073327 4.570859 3.407546 2.165409 3.876309 3.393832 1.086811 2.143821 2.849263 3.413288 3.385312 4.316138 4.294015 4.692854 4.962813 0.000000 5.625967 4.521139 6.258813 6.218261 6.211633 2.670088 3.876833 3.396485 3.405824 2.162269 2.147492 1.087006 4.973246 5.107319 5.767126 6.014158 6.583662 6.693269 4.294459 2.453635 0.000000 3.595919 2.656599 2.783770 4.679716 4.274733 5.568272 3.079119 2.681494 3.927083 4.367500 3.292921 4.097124 2.168539 1.085277 3.409910 2.135951 3.874526 3.388254 4.635686 3.661400 4.880009 0.000000 5.486375 2.630441 5.474299 6.926737 4.890071 7.772886 5.012007 3.789575 6.200691 6.404583 4.114708 5.500917 2.153024 3.400302 1.085701 3.875397 2.153068 3.399353 7.154205 3.589294 6.028604 4.311718 0.000000 6.055315 6.127771 6.835765 6.070033 6.952510 1.011290 4.517858 4.786750 3.342813 2.106906 4.022123 2.634544 6.787013 6.703617 7.821803 7.699202 8.690200 8.635312 3.646545 4.712985 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22756 0.97489 1.00648 1.16680 0.35280 1.79903 1.80052 1.79911 0.20763 0.20800 0.20781 0.74173 0.76004 0.74042 0.31590 0.44405 0.31632 1.13213 0.85953 0.93150 0.89449 0.98688 1.26572 1.24991 0.13205 0.40180 0.41278 1.13234 0.85941 0.94007 0.94586 1.19016 1.27630 0.99893 0.45904 0.53263 0.23910 1.13254 0.85903 0.95941 1.00506 0.99459 1.21819 1.19507 0.29261 0.45325 0.44349 1.13261 0.85895 0.96751 1.01822 1.18815 1.22969 0.97011 0.40891 0.43397 0.28620 1.15902 0.83143 0.80887 0.76091 0.99199 0.97288 1.19137 0.25891 0.21812 0.52118 1.17418 0.81379 0.73808 0.60875 0.94985 0.85467 0.88301 0.12642 -0.03356 0.29411 1.17428 0.81388 0.76810 0.26002 0.82681 0.91668 0.84709 -0.03885 -0.11935 0.12598 1.17424 0.81403 0.74180 0.56852 0.92230 0.91564 0.82601 0.26297 0.01278 0.24226 1.17438 0.81406 0.76860 0.28708 0.85316 0.92287 0.80783 -0.09869 -0.26103 0.11995 1.17433 0.81401 0.75411 0.51766 0.92537 0.91690 0.79967 0.14113 0.02531 0.22891 1.17430 0.81408 0.74830 0.54463 0.89684 0.94145 0.81113 0.11806 0.15996 0.22302 1.17439 0.81394 0.77850 0.26511 0.81399 0.82891 0.92801 -0.08041 0.17544 -0.07068 1.17429 0.81404 0.75431 0.48488 0.94082 0.79906 0.91769 0.11873 0.23955 0.07888 1.17431 0.81408 0.75191 0.52312 0.91273 0.78785 0.95173 0.03600 0.23344 0.20260 1.17438 0.81410 0.75637 0.51259 0.91292 0.76344 0.94720 -0.03474 0.23146 0.15149 1.17439 0.81414 0.75784 0.50466 0.93004 0.76278 0.92981 0.09905 0.23180 -0.00820 1.17436 0.81416 0.75442 0.51624 0.93191 0.77756 0.92186 0.12037 0.23861 0.00233 0.51091 0.19939 0.51416 0.21841 0.51758 0.24490 0.51863 0.25352 0.51501 0.21877 0.49650 0.19173 0.49614 0.18968 0.52041 0.24757 0.51963 0.24407 0.51992 0.24542 0.47223 0.13612 -0.4851 7.9392 3.7624 8.7990 -95.0403 -118.5166 -106.3089 -14.8240 -6.8990 -5.7366 11.5817 -11.8947 0.3130 -14.8240 -6.8990 -5.7366 33.8168 133.8997 13.6609 -6.9249 92.7895 13.3172 28.1174 10.8429 5.4274 -6.3003 -3520.2899 -1798.5031 -528.4469 -274.2344 -103.0585 -290.4420 -10.9338 4.9542 -32.5517 -983.5612 -722.9452 -428.8113 71.2103 -22.5407 -2.7208 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078672 0.000000 1.859084 3.132978 0.000000 1.616355 4.624358 2.826984 0.000000 1.616995 3.161228 2.807517 2.789738 0.000000 5.232047 5.664813 6.097765 5.144128 6.403878 0.000000 1.877698 2.433362 2.789782 2.815091 2.953298 3.709915 0.000000 2.857258 1.406729 3.244324 4.118789 3.485442 4.262919 1.407604 0.000000 2.791827 3.741654 3.810744 2.984930 4.017789 2.445822 1.401314 2.478349 0.000000 4.132412 4.273675 4.944975 4.395762 5.249985 1.391635 2.430794 2.871300 1.423182 0.000000 4.157622 2.480356 4.505732 5.213853 4.838765 3.741872 2.407658 1.415365 2.833447 2.470223 0.000000 4.650986 3.754495 5.205045 5.322187 5.563044 2.455443 2.774285 2.451792 2.447788 1.428487 1.405194 0.000000 4.167665 1.424180 3.599502 5.694903 4.287920 6.567943 3.592063 2.451157 4.832044 5.198679 3.100438 4.457098 0.000000 4.672777 2.491708 3.700320 6.013849 5.185182 6.512065 3.965858 2.950719 5.007463 5.235918 3.312666 4.482034 1.412865 0.000000 5.135054 2.397460 4.592256 6.729953 4.850206 7.843032 4.797883 3.661900 6.090750 6.467137 4.252040 5.652752 1.411312 2.465108 0.000000 5.963093 3.759210 4.768445 7.290280 6.383250 7.770595 5.373820 4.347672 6.390389 6.546395 4.567806 5.704372 2.430729 1.413287 2.830013 0.000000 6.327338 3.698753 5.482137 7.884834 6.114408 8.908211 6.009199 4.855680 7.263997 7.560840 5.285758 6.658719 2.432171 2.835544 1.411697 2.445946 0.000000 6.688644 4.234270 5.565682 8.138298 6.789623 8.881871 6.255301 5.137095 7.398353 7.600581 5.420743 6.685406 2.813102 2.457470 2.454098 1.414314 1.415580 0.000000 2.857416 4.593666 4.026224 2.433248 4.160213 2.723521 2.161375 3.453227 1.095560 2.206731 3.928170 3.458229 5.714933 5.876205 6.955259 7.244850 8.137318 8.269852 0.000000 5.023907 2.721487 5.181147 6.207746 5.521461 4.627198 3.401722 2.167523 3.928059 3.461565 1.094634 2.174449 2.933452 3.138226 3.875556 4.181230 4.758863 4.890049 5.022714 0.000000 5.747096 4.638636 6.241739 6.376798 6.629154 2.695717 3.870379 3.438010 3.442541 2.186470 2.163658 1.096133 5.176098 5.099092 6.295113 6.177290 7.191513 7.143920 4.373333 2.494316 0.000000 4.348323 2.753738 3.385154 5.493216 5.186635 5.703903 3.477158 2.694430 4.318007 4.504310 2.969279 3.892486 2.182833 1.094160 3.454172 2.185692 3.929283 3.451465 5.148239 3.057924 4.535820 0.000000 5.174852 2.577682 4.947574 6.790804 4.569102 8.111024 4.973434 3.918152 6.289295 6.733313 4.590975 5.977107 2.166018 3.444523 1.093948 3.923603 2.195714 3.456448 7.115148 4.267018 6.648568 4.341153 0.000000 6.158992 6.251832 6.943685 6.149558 7.286759 1.015592 4.529248 4.859714 3.369587 2.101902 4.070761 2.673073 7.051557 6.931176 8.297959 8.111521 9.299283 9.221415 3.735803 4.785599 2.481368 6.137224 8.595525 0.000000 5.296972 6.243210 6.263061 4.897363 6.520809 1.015763 4.052228 4.867104 2.663561 2.103116 4.568315 3.379002 7.221644 7.179207 8.511801 8.464051 9.612248 9.597075 2.511734 5.522888 3.708495 6.333616 8.748771 1.742789 0.000000 6.582178 4.653743 5.251617 7.769810 7.184850 8.014687 5.949759 5.031093 6.822032 6.895132 5.124352 6.089769 3.422835 2.170041 3.925554 1.095600 3.440551 2.180293 7.636152 4.772373 6.475661 2.508048 5.019066 8.302220 8.694583 0.000000 7.164370 4.566834 6.375196 8.744656 6.759909 9.895902 6.947308 5.797785 8.230763 8.541433 6.228880 7.616730 3.424535 3.930984 2.170928 3.440472 1.095450 2.181653 9.095596 5.648506 8.122287 5.024652 2.528064 10.277811 10.605106 4.348818 0.000000 7.724637 5.328987 6.501488 9.146921 7.820977 9.852711 7.322194 6.212980 8.439706 8.602892 6.430955 7.657298 3.908116 3.448240 3.445727 2.180937 2.182356 1.095014 9.304496 5.843626 8.046512 4.355559 4.365108 10.151391 10.579574 2.513877 2.516008 0.000000 2.339618 3.367067 1.001289 3.376943 2.710031 7.022522 3.543736 3.837430 4.677085 5.830340 5.165975 6.007780 3.700008 3.967851 4.418694 4.876530 5.244414 5.452377 4.883608 5.731436 7.043830 3.904325 4.684302 7.868443 7.192966 5.442548 6.025781 6.344353 0.000000 0.5450104 0.2675979 0.2036510 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 8011 LenP2D= 25839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.60908954034 -1215.53552942953 0.073560110817 -1216.00697915071 -0.471449721188 -1216.13006010434 -0.123080953622 -1216.20577256314 -0.075712458800 -1216.21412056575 -0.008348002617 -1216.21701965142 -0.002899085669 -1216.21721046424 -0.000190812814 -1216.21724713073 -0.000036666496 -1216.21724918989 -0.000002059152 -1216.21706451725 0.000184672635 -1216.21706448312 0.000000034133 -1216.21706477651 -0.000000293393 -1216.21706494171 -0.000000165195 -1216.21706495762 -0.000000015912 -1216.21706495874 -0.000000001128 -1216.21706495893 -0.000000000184 -1216.21706495900 -0.000000000076 -1216.21706495896 0.000000000048 -1216.21706496 19 1.213583471966e+03 -5.810503597452e+03 1.904162482822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90838116e-01 3.12354137e+00 1.48025620e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023805875 0.076242300 0.007717805 0.008110663 -0.025249002 -0.026568864 0.066159754 -0.017662406 0.056724505 -0.154434670 -0.049621675 0.057293268 0.061782249 -0.068147614 -0.131676804 0.012135974 -0.008530033 -0.003876783 -0.002195135 0.044607635 0.005889446 -0.005100880 0.009134246 0.002975336 -0.007418269 -0.010287530 0.003677110 -0.032259096 0.019541555 0.011603244 -0.006723888 0.014440847 -0.000296276 0.015223941 0.007853060 -0.006909455 -0.003254740 0.002178156 0.000415867 0.000348559 0.001304676 0.023895221 0.009494714 -0.000777784 -0.018341876 0.000118147 0.000625931 0.008797315 0.008235298 0.000007062 -0.004543696 0.013623400 0.003605423 0.007077148 -0.003149551 -0.006768185 0.001041859 0.006008998 -0.001209311 -0.001623813 -0.001244525 0.005918011 -0.000166913 -0.006852712 -0.000873979 -0.000594866 -0.003504158 -0.001136896 -0.005525942 -0.002139011 0.003151904 0.000444365 -0.004156540 0.000408509 0.001297918 -0.000118285 0.000090510 0.006378634 0.004742899 0.000731717 -0.003814355 0.005605843 0.001415971 0.002931077 -0.002844850 -0.000993099 0.005779525 0.154434670 0.029887162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.30554768725 -1216.30558370456 -0.000036017312 -1216.30558235173 0.000001352836 -1216.30558388845 -0.000001536722 -1216.30558399282 -0.000000104370 -1216.30558404246 -0.000000049637 -1216.30558405077 -0.000000008313 -1216.30558405105 -0.000000000278 -1216.30558405107 -0.000000000016 -1216.30558405110 -0.000000000031 -1216.30558405 10 1.211385250946e+03 -5.692981882371e+03 1.847289936758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 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 -88.317551 -18.813958 -18.796655 -18.778916 -18.777750 -14.031268 -9.991217 -9.982049 -9.975869 -9.970141 -9.936107 -9.935941 -9.933758 -9.916645 -9.916013 -9.914902 -9.912733 -9.910764 -7.907626 -5.927166 -5.926338 -5.924876 -1.001778 -0.994183 -0.913274 -0.893811 -0.867436 -0.804207 -0.781520 -0.726661 -0.705853 -0.685709 -0.673157 -0.645995 -0.596176 -0.575772 -0.558802 -0.548330 -0.511146 -0.505763 -0.497675 -0.471906 -0.453552 -0.443591 -0.436476 -0.424735 -0.418556 -0.408882 -0.402326 -0.395051 -0.384676 -0.376163 -0.365486 -0.361201 -0.347150 -0.344883 -0.327994 -0.313729 -0.304490 -0.282092 -0.275006 -0.270824 -0.260899 -0.258067 -0.250824 -0.240802 -0.235037 -0.216152 -0.190698 -0.115278 -0.082410 -0.056006 -0.044559 -0.040695 -0.033230 -0.001713 0.018109 0.037236 0.055673 0.068281 0.081851 0.084543 0.093609 0.102558 0.114922 0.127689 0.134327 0.136675 0.138060 0.147093 0.153090 0.164368 0.191350 0.210099 0.214350 0.224185 0.231690 0.250088 0.252875 0.267364 0.269152 0.271869 0.281043 0.302032 0.303698 0.321861 0.327722 0.330995 0.333803 0.342365 0.346763 0.350660 0.354464 0.363122 0.366229 0.374665 0.382251 0.388618 0.395775 0.400099 0.403164 0.408369 0.415321 0.421181 0.426908 0.433516 0.444528 0.450572 0.459962 0.481842 0.488509 0.498184 0.525166 0.530836 0.538309 0.577492 0.586794 0.591130 0.596422 0.607382 0.608556 0.624316 0.629973 0.636404 0.647489 0.660658 0.671433 0.677194 0.707303 0.711055 0.729166 0.753909 0.771903 0.790913 0.796435 0.806337 0.836038 0.864676 0.880789 0.884865 0.896981 0.906426 0.918987 0.932095 0.943450 0.955092 0.970922 0.986013 1.001201 1.023721 1.046005 1.053741 1.082921 1.116407 1.143947 1.171291 1.178746 1.210710 1.248778 1.276366 1.284021 1.344358 1.401497 1.416897 1.448268 1.490972 1.629383 1.830733 5.019567 5.059251 5.097680 7.326607 22.246399 22.290071 22.513797 22.517396 22.549295 22.558590 22.621385 22.634080 22.656714 22.684999 22.756436 22.761082 31.471383 41.357547 41.424967 41.463762 41.575633 191.559291 121.098471 29.115284 29.119073 29.118481 29.118124 22.046951 15.955716 15.957632 15.957184 15.952139 15.953392 15.954622 15.955120 15.956161 15.956238 15.954630 15.954591 15.956274 18.408626 17.471256 17.476820 17.478006 2.530502 2.599372 2.771817 2.875111 1.836302 1.663960 1.565796 1.806417 1.756721 1.620291 1.876204 2.334213 1.660246 1.784561 1.522413 1.628883 1.477015 1.384794 1.639615 2.126670 1.319150 1.889886 1.649832 1.491099 1.384957 2.139357 1.469249 1.511085 1.256138 1.320194 2.046738 1.580263 1.472014 1.574557 1.398324 1.358296 1.621771 1.730796 2.204430 1.876106 1.906711 2.010565 2.319100 2.361016 1.149169 1.563762 1.712369 3.335397 2.123128 1.789276 1.429107 2.166299 1.949161 2.935490 2.725377 1.442266 1.585132 2.094461 1.568619 1.752420 1.764955 1.452130 1.678874 1.161625 1.193171 1.366906 1.347371 1.354957 1.355002 1.777341 2.344056 1.207182 1.017581 1.487755 1.322371 1.272680 1.348942 1.406900 1.323413 1.293329 1.425089 1.447181 1.305304 1.576534 1.650352 1.736225 2.050408 1.902787 1.763190 1.996927 1.656111 1.727493 1.604188 1.711810 1.947466 2.024537 1.781757 2.076710 2.008769 1.779667 2.098216 2.216748 2.160579 1.957984 1.968948 2.272259 1.801578 2.115960 2.175313 2.268546 2.335813 2.252663 2.333150 2.604848 2.310785 2.371796 2.585154 2.893582 2.983458 2.288737 2.197939 2.012299 2.237414 2.268488 2.417062 2.488759 2.591838 2.690182 2.422748 2.703925 2.569072 2.760131 2.665563 2.538635 2.724715 2.708245 2.958247 2.916625 2.960239 2.952961 2.843055 2.939262 2.886325 2.879633 2.898368 3.150357 2.944259 3.059072 2.935664 3.008839 2.933190 2.717148 2.656506 2.611559 2.618783 3.056645 3.102391 3.030819 3.887187 3.167922 3.317464 3.992181 4.053169 2.949074 4.804351 5.521926 13.808380 13.879331 13.870026 29.714950 57.408154 57.408041 57.407357 57.408381 57.405939 57.404769 57.393512 57.394775 57.396605 57.400144 57.385655 57.381799 80.070985 105.861405 105.853996 105.851653 105.838663 495.340747 1.211385250946D+03 PT6131.400S 2017-06-11T20:02:53.000+02:00 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 1.189995 -0.266787 -0.573836 -0.553250 -0.494308 -0.714668 -0.409296 0.425351 -0.480548 0.611776 -0.297393 -0.431769 0.372806 -0.322249 -0.387760 -0.229209 -0.196310 -0.251819 0.289700 0.267434 0.237515 0.227844 0.266213 0.311764 0.314172 0.232023 0.236303 0.234659 0.391648 0.00000 -14.03127 -9.99122 -9.98205 -9.97587 -9.97014 -9.93611 -9.93594 -9.93376 -9.91665 -9.91601 -9.91490 -9.91273 -9.91076 -7.90763 -5.92717 -5.92634 -5.92488 -1.00178 -0.99418 -0.91327 -0.89381 -0.86744 -0.80421 -0.78152 -0.72666 -0.70585 -0.68571 -0.67316 -0.64599 -0.59618 -0.57577 -0.55880 -0.54833 -0.51115 -0.50576 -0.49767 -0.47191 -0.45355 -0.44359 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22733 0.97820 1.00474 1.16012 0.56202 1.79599 1.79798 1.79572 0.20901 0.20901 0.20891 0.68596 0.71222 0.68519 0.37207 0.49412 0.36498 1.13226 0.85940 0.93905 0.91109 0.97159 1.24342 1.23578 0.16814 0.40767 0.42446 1.13264 0.85920 0.96444 0.96043 1.06454 1.18220 1.09321 0.38037 0.45322 0.46852 1.13287 0.85885 0.98393 1.00986 0.88524 1.21964 1.15583 0.31386 0.48684 0.46113 1.13290 0.85884 0.98501 1.01456 1.16872 1.16375 0.91952 0.46113 0.45744 0.33660 1.15901 0.83143 0.80996 0.75753 0.97357 0.97624 1.20949 0.22436 0.22141 0.53779 1.17440 0.81378 0.74230 0.66821 0.94655 0.76329 0.87473 0.08076 -0.05198 0.24034 1.17434 0.81397 0.76584 0.29011 0.80713 0.90391 0.84806 -0.05434 -0.09855 0.14283 1.17427 0.81407 0.74324 0.57664 0.92444 0.90752 0.81305 0.24280 0.03363 0.23800 1.17442 0.81411 0.76774 0.31060 0.85566 0.91471 0.79195 -0.10787 -0.24524 0.16158 1.17436 0.81407 0.75354 0.52238 0.93454 0.90344 0.78551 0.12739 0.02938 0.24195 1.17433 0.81414 0.74712 0.54948 0.89104 0.93189 0.80400 0.10494 0.14923 0.24744 1.17449 0.81402 0.77723 0.31681 0.77519 0.83575 0.91226 -0.10662 0.18733 -0.04306 1.17434 0.81412 0.75178 0.51930 0.94254 0.80213 0.88611 0.11321 0.23823 0.09821 1.17435 0.81411 0.75078 0.54923 0.90484 0.79906 0.92304 0.03105 0.23786 0.19986 1.17443 0.81414 0.75640 0.52660 0.90698 0.77202 0.92078 -0.04398 0.23567 0.14812 1.17443 0.81417 0.75759 0.51673 0.92716 0.77071 0.90262 0.08050 0.22068 0.02857 1.17440 0.81420 0.75373 0.52994 0.93267 0.78201 0.89335 0.12325 0.22122 0.02696 0.50382 0.20274 0.51051 0.21730 0.51341 0.25716 0.51156 0.22072 0.51086 0.22534 0.49401 0.19071 0.49297 0.18499 0.51539 0.25545 0.51541 0.25333 0.51534 0.25389 0.47371 0.14297 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.995359 -0.292865 -0.558769 -0.508069 -0.498466 -0.700791 -0.252385 0.406696 -0.467664 0.562334 -0.286558 -0.413614 0.356600 -0.339961 -0.384193 -0.211170 -0.193153 -0.251747 0.293443 0.272192 0.229437 0.267715 0.263800 0.315278 0.322043 0.229160 0.231257 0.230772 0.383318 0.00000 7.91056698e-02 2.64740331e+00 5.59698314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2011 6.7290 1.4226 6.8807 -89.2565 -108.3035 -116.7820 -23.3622 -2.4183 0.5178 15.5241 -3.5228 -12.0013 -23.3622 -2.4183 0.5178 16.6813 92.6643 -16.3084 4.2790 91.0647 9.6242 41.5204 21.5973 10.1658 -5.1787 -3766.1082 -1770.6768 -539.7748 -361.5919 -115.6380 -296.4734 -102.5792 -7.5574 -42.7747 -1057.9870 -827.4826 -467.0656 85.9026 -24.6908 1.2710 0 -1216.3055841 4.737E-9 2.198E-5 11.5418135,-2.6191334,-8.9226801,-17.3692093,-1.7979593,0.3849994 C01 [X(C12H11N1O4S1)] 0.0791057 2.6474033 0.5596983 @ -0.000084384 -0.000008050 -0.000042443 0.000005455 -0.000056038 -0.000002455 0.000050092 0.000003764 0.000033202 0.000066508 0.000023250 -0.000045964 -0.000022543 0.000019744 0.000063538 0.000012462 -0.000005377 -0.000009274 0.000000310 -0.000049237 0.000000007 -0.000025312 0.000053894 0.000015884 -0.000009823 0.000014957 -0.000007248 -0.000017059 -0.000007828 0.000022166 -0.000000959 0.000013268 0.000000520 0.000015406 -0.000009353 -0.000001090 0.000021957 0.000010166 -0.000034358 0.000020568 0.000003216 0.000030684 -0.000018149 0.000006436 -0.000004382 -0.000023477 0.000001638 -0.000002417 0.000010399 0.000007914 0.000011452 0.000009352 -0.000007783 -0.000023258 0.000001687 -0.000002710 0.000005924 -0.000002448 -0.000002243 0.000001353 -0.000005488 0.000001357 0.000007099 -0.000003861 -0.000004283 -0.000007856 -0.000001621 0.000002560 -0.000004569 -0.000005088 -0.000000793 0.000007784 -0.000003080 0.000001060 0.000011178 0.000005901 0.000000019 -0.000002887 -0.000001340 0.000001934 -0.000007795 0.000000988 0.000001986 -0.000004041 0.000003549 -0.000013468 -0.000010755 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000080775 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7156.inp" -scrdir="/scratch/" chk=000080775-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080775 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000028 0.094012 0.028604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.585406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.0010690649 210 488 210 69 69 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078672 0.000000 1.859084 3.132978 0.000000 1.616355 4.624359 2.826984 0.000000 1.616995 3.161229 2.807517 2.789738 0.000000 5.232047 5.664813 6.097765 5.144128 6.403878 0.000000 1.877698 2.433363 2.789782 2.815091 2.953298 3.709915 0.000000 2.857258 1.406729 3.244324 4.118789 3.485442 4.262920 1.407605 0.000000 2.791827 3.741655 3.810744 2.984930 4.017790 2.445822 1.401315 2.478350 0.000000 4.132412 4.273675 4.944975 4.395762 5.249985 1.391635 2.430794 2.871301 1.423182 0.000000 4.157622 2.480356 4.505731 5.213853 4.838765 3.741872 2.407658 1.415365 2.833447 2.470223 0.000000 4.650986 3.754496 5.205045 5.322187 5.563045 2.455444 2.774286 2.451792 2.447788 1.428488 1.405194 0.000000 4.167666 1.424180 3.599502 5.694903 4.287921 6.567943 3.592063 2.451157 4.832045 5.198680 3.100438 4.457098 0.000000 4.672777 2.491707 3.700320 6.013850 5.185183 6.512065 3.965858 2.950719 5.007464 5.235919 3.312666 4.482034 1.412864 0.000000 5.135054 2.397460 4.592256 6.729953 4.850205 7.843033 4.797883 3.661900 6.090750 6.467137 4.252039 5.652752 1.411312 2.465107 0.000000 5.963093 3.759209 4.768445 7.290280 6.383250 7.770595 5.373821 4.347672 6.390389 6.546395 4.567806 5.704372 2.430728 1.413287 2.830012 0.000000 6.327339 3.698753 5.482138 7.884835 6.114408 8.908212 6.009199 4.855680 7.263998 7.560841 5.285758 6.658719 2.432171 2.835544 1.411697 2.445946 0.000000 6.688644 4.234269 5.565682 8.138298 6.789623 8.881871 6.255301 5.137095 7.398353 7.600581 5.420742 6.685406 2.813101 2.457469 2.454098 1.414314 1.415580 0.000000 2.857416 4.593666 4.026223 2.433247 4.160213 2.723521 2.161375 3.453226 1.095559 2.206731 3.928170 3.458229 5.714933 5.876206 6.955259 7.244850 8.137318 8.269851 0.000000 5.023907 2.721487 5.181147 6.207747 5.521461 4.627199 3.401723 2.167523 3.928059 3.461565 1.094634 2.174449 2.933452 3.138226 3.875556 4.181230 4.758863 4.890048 5.022714 0.000000 5.747097 4.638637 6.241739 6.376799 6.629155 2.695717 3.870379 3.438011 3.442541 2.186471 2.163659 1.096133 5.176098 5.099092 6.295113 6.177290 7.191514 7.143920 4.373333 2.494317 0.000000 4.348324 2.753737 3.385154 5.493217 5.186636 5.703903 3.477159 2.694431 4.318007 4.504311 2.969279 3.892486 2.182832 1.094160 3.454172 2.185691 3.929283 3.451464 5.148239 3.057925 4.535821 0.000000 5.174853 2.577682 4.947574 6.790805 4.569102 8.111024 4.973435 3.918152 6.289295 6.733313 4.590974 5.977107 2.166018 3.444523 1.093948 3.923602 2.195713 3.456447 7.115148 4.267018 6.648568 4.341152 0.000000 6.158992 6.251832 6.943685 6.149558 7.286759 1.015592 4.529248 4.859714 3.369586 2.101902 4.070761 2.673073 7.051557 6.931176 8.297959 8.111521 9.299283 9.221415 3.735803 4.785599 2.481368 6.137225 8.595525 0.000000 5.296972 6.243210 6.263060 4.897363 6.520810 1.015762 4.052228 4.867104 2.663560 2.103116 4.568315 3.379002 7.221644 7.179207 8.511801 8.464051 9.612248 9.597075 2.511734 5.522888 3.708495 6.333616 8.748771 1.742788 0.000000 6.582179 4.653743 5.251618 7.769811 7.184850 8.014688 5.949759 5.031093 6.822032 6.895133 5.124352 6.089769 3.422835 2.170042 3.925554 1.095601 3.440551 2.180293 7.636152 4.772373 6.475661 2.508048 5.019066 8.302221 8.694583 0.000000 7.164371 4.566834 6.375196 8.744657 6.759909 9.895902 6.947309 5.797785 8.230764 8.541433 6.228881 7.616730 3.424535 3.930983 2.170928 3.440472 1.095450 2.181653 9.095596 5.648506 8.122287 5.024652 2.528064 10.277811 10.605106 4.348818 0.000000 7.724637 5.328986 6.501488 9.146922 7.820977 9.852711 7.322195 6.212981 8.439706 8.602892 6.430956 7.657297 3.908116 3.448240 3.445727 2.180937 2.182356 1.095015 9.304496 5.843626 8.046512 4.355558 4.365107 10.151391 10.579574 2.513877 2.516009 0.000000 2.339618 3.367067 1.001289 3.376943 2.710031 7.022522 3.543736 3.837430 4.677086 5.830340 5.165974 6.007780 3.700008 3.967851 4.418694 4.876530 5.244414 5.452377 4.883607 5.731436 7.043830 3.904324 4.684302 7.868443 7.192966 5.442548 6.025781 6.344353 0.000000 C12H11NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:18,16,17,14,15,12,11,9,10,13,8,7,6,3,4,5,2,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s13;s13;s14;s15;s16s17;s9;s11;s12;s14;s15;s6;s6;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5450104 0.2675979 0.2036510 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= 9045 NPrTT= 46163 LenC2= 8011 LenP2D= 25839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1215.66124814160 -1215.28571729320 0.375530848407 -1215.52879565137 -0.243078358178 -1215.01914885961 0.509646791761 -1216.13453640519 -1.115387545579 -1216.07314042136 0.061395983837 -1216.26823747697 -0.195097055615 -1216.30170017351 -0.033462696537 -1216.30426804179 -0.002567868285 -1216.30541356852 -0.001145526726 -1216.30552070685 -0.000107138329 -1216.30552702280 -0.000006315949 -1216.30557421386 -0.000047191062 -1216.30557370118 0.000000512680 -1216.30557451672 -0.000000815544 -1216.30557446084 0.000000055878 -1216.30557472777 -0.000000266927 -1216.30557473268 -0.000000004906 -1216.30557473330 -0.000000000621 -1216.30557473339 -0.000000000095 -1216.30557473342 -0.000000000030 -1216.30557473344 -0.000000000021 -1216.30557473 22 1.211385438561e+03 -5.692982301046e+03 1.847290218686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138706. 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= 22155 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= 1.08D-14 1.11D-09 XBig12= 6.32D+02 9.61D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 2.89D+02 3.19D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 8.16D-01 1.34D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 8.01D-04 3.52D-03. 75 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 1.92D-07 4.11D-05. 15 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 1.27D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 3.56D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.720 -17.419 166.610 9.720 -12.882 121.972 504.990 -24.473 319.593 47.491 -56.485 291.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.100S 2017-06-11T20:10:38.000+02:00 -88.31755 -18.81396 -18.79666 -18.77891 -18.77775 -14.03126 -9.99122 -9.98205 -9.97586 -9.97014 -9.93611 -9.93594 -9.93375 -9.91663 -9.91600 -9.91489 -9.91272 -9.91076 -7.90762 -5.92716 -5.92633 -5.92487 -1.00178 -0.99418 -0.91328 -0.89381 -0.86743 -0.80421 -0.78151 -0.72666 -0.70585 -0.68571 -0.67315 -0.64599 -0.59617 -0.57577 -0.55880 -0.54833 -0.51114 -0.50576 -0.49767 -0.47191 -0.45355 -0.44359 -0.43647 -0.42473 -0.41855 -0.40888 -0.40232 -0.39505 -0.38467 -0.37616 -0.36549 -0.36120 -0.34715 -0.34488 -0.32799 -0.31372 -0.30448 -0.28209 -0.27501 -0.27082 -0.26090 -0.25807 -0.25082 -0.24080 -0.23504 -0.21615 -0.19070 -0.11528 -0.08241 -0.05600 -0.04455 -0.04069 -0.03322 -0.00171 0.01811 0.03724 0.05567 0.06829 0.08186 0.08455 0.09362 0.10256 0.11493 0.12770 0.13434 0.13669 0.13806 0.14710 0.15309 0.16437 0.19136 0.21012 0.21437 0.22421 0.23171 0.25011 0.25290 0.26738 0.26920 0.27189 0.28109 0.30204 0.30371 0.32189 0.32773 0.33102 0.33381 0.34237 0.34677 0.35066 0.35450 0.36313 0.36629 0.37468 0.38226 0.38862 0.39581 0.40010 0.40318 0.40840 0.41533 0.42121 0.42691 0.43352 0.44454 0.45058 0.45999 0.48184 0.48852 0.49820 0.52519 0.53084 0.53831 0.57749 0.58678 0.59113 0.59643 0.60739 0.60855 0.62428 0.62995 0.63635 0.64746 0.66063 0.67141 0.67720 0.70730 0.71105 0.72918 0.75391 0.77190 0.79092 0.79644 0.80635 0.83604 0.86468 0.88079 0.88487 0.89699 0.90643 0.91899 0.93211 0.94345 0.95509 0.97093 0.98602 1.00120 1.02372 1.04600 1.05373 1.08296 1.11643 1.14396 1.17130 1.17878 1.21073 1.24878 1.27638 1.28402 1.34437 1.40151 1.41690 1.44828 1.49097 1.62938 1.83073 5.01957 5.05926 5.09770 7.32662 22.24640 22.29008 22.51381 22.51740 22.54930 22.55859 22.62139 22.63408 22.65672 22.68500 22.75644 22.76109 31.47139 41.35754 41.42497 41.46376 41.57563 191.55930 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.995367 -0.292885 -0.558770 -0.508063 -0.498488 -0.700820 -0.252379 0.406667 -0.467658 0.562389 -0.286542 -0.413565 0.356655 -0.339880 -0.384276 -0.211154 -0.193100 -0.251786 0.293423 0.272183 0.229419 0.267679 0.263787 0.315277 0.322041 0.229144 0.231228 0.230779 0.383327 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 S O O O O N C C C C C C C C C C C C 0.995367 -0.292885 -0.175443 -0.508063 -0.498488 -0.063502 -0.252379 0.406667 -0.174235 0.562389 -0.014359 -0.184146 0.356655 -0.072201 -0.120488 0.017990 0.038128 -0.021007 0.00000 -7.62598710e-02 -2.68431421e+00 3.41559691e-01 2.51720123e+02 -1.74187754e+01 1.66610214e+02 9.71970030e+00 -1.28818152e+01 1.21972464e+02 -6.1274 -1.6157 -0.0015 0.0015 0.0016 4.0290 20.6429 28.6490 42.7272 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 20.3879 28.6266 42.6921 56.6035 104.5811 111.1707 137.2809 149.4526 189.6363 199.9344 237.1797 245.1489 275.4671 314.6233 319.9646 331.3412 349.1999 364.9326 407.6109 408.8443 425.6061 446.7136 473.2948 484.4888 517.2342 536.7161 570.5748 607.2598 613.3533 665.2318 689.0806 701.6408 732.1061 761.8510 820.0372 829.1756 833.0814 839.6373 876.3736 876.8018 902.5390 944.5575 951.0446 966.1886 986.0679 987.0594 1001.9296 1019.0597 1037.1839 1073.2612 1077.9981 1141.0310 1159.3548 1170.3377 1185.3931 1217.3513 1250.2226 1308.8875 1322.4488 1374.1948 1387.5286 1437.1726 1442.5825 1469.4603 1498.7689 1563.4550 1596.1418 1607.1098 1636.2650 1649.9448 3132.6785 3134.6109 3142.6358 3146.0811 3158.8348 3163.5072 3168.2380 3176.5433 3483.6185 3568.1189 3707.3491 6.3676 4.1368 6.0158 4.6853 6.1341 3.4848 2.4541 5.3531 5.5908 6.1856 2.9228 6.8927 6.4191 5.8345 6.4306 5.0657 3.6345 1.1887 1.2480 2.9155 7.3241 3.3493 4.7177 3.3726 7.2737 9.4024 7.9321 4.9002 4.4862 7.1418 2.3558 4.0891 3.3840 1.7407 1.7786 4.5210 1.2951 6.9971 5.5100 1.6424 1.4165 5.5677 1.3743 1.3664 2.2030 2.0961 2.7876 2.0939 1.4810 1.3388 1.5013 1.3480 1.6251 1.0947 1.5271 2.3014 1.7230 1.3464 2.8693 4.2877 8.3621 4.0165 2.4202 2.2484 3.6576 7.5322 6.3790 6.4558 2.6443 1.5984 1.0851 1.0890 1.0894 1.0916 1.0933 1.0958 1.0961 1.1002 1.0662 1.0453 1.1042 0.0016 0.0020 0.0065 0.0088 0.0395 0.0254 0.0272 0.0704 0.1185 0.1457 0.0969 0.2441 0.2870 0.3403 0.3879 0.3277 0.2611 0.0933 0.1222 0.2871 0.7817 0.3938 0.6226 0.4664 1.1465 1.5958 1.5215 1.0647 0.9944 1.8621 0.6591 1.1861 1.0686 0.5953 0.7047 1.8314 0.5296 2.9064 2.4934 0.7439 0.6798 2.9267 0.7324 0.7515 1.2620 1.2032 1.6488 1.2811 0.9387 0.9086 1.0279 1.0340 1.2870 0.8834 1.2643 2.0094 1.5868 1.3590 2.9565 4.7705 9.4853 4.8878 2.9674 2.8605 4.8407 10.8479 9.5752 9.8240 4.1712 2.5637 6.2742 6.3042 6.3392 6.3659 6.4276 6.4610 6.4824 6.5411 7.6232 7.8407 8.9418 2.1376 0.8924 8.6703 5.8414 5.1871 31.2093 67.9059 1.8084 0.1620 3.9327 16.3068 11.6346 15.6027 9.6829 7.1627 1.0235 7.0376 12.2287 302.0728 0.3001 71.0627 6.7442 16.4128 2.0797 0.5124 120.2685 17.0098 1.8137 2.7751 6.8150 25.0100 3.9651 20.2778 77.6418 36.1165 23.0203 8.1733 119.3097 17.8150 24.9543 4.8286 78.9489 0.0693 0.6347 0.9822 0.2201 1.9619 15.1341 3.5136 52.5398 16.1741 25.1530 58.3490 5.4704 11.7261 322.1436 60.6726 0.7669 16.6054 15.6416 0.1482 16.6954 2.7064 207.0459 305.5521 14.2733 33.4631 32.1107 4.2983 267.7029 1.5088 15.6833 13.3380 12.0530 29.7082 4.2579 8.9908 7.2054 46.4887 112.0399 26.7469 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.08 0.04 -0.03 -0.02 0.09 0.18 0.17 0.16 0.04 0.14 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