Gaussian 09 GINC-KIMIK2073 CBGUSER 000104189 EM64L-G09RevD.01 28-Jul-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 250.1643999999999 0 1 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9484.inp" -scrdir="/scratch/" chk=000104189.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 000104189 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 32 16 16 16 16 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 1 1 1 4 4 5 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 2 3 9 10 15 17 13 25 8 8 14 11 12 13 18 19 14 20 16 21 22 23 15 16 24 26 27 28 1.4561 1.4566 1.7458 1.7786 1.3633 1.4258 1.4218 0.9723 1.254 1.2537 1.422 1.395 1.395 1.5162 1.0938 1.0949 1.3949 1.087 1.3948 1.0864 1.0946 1.0944 1.3949 1.3948 1.0867 1.0945 1.0935 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 15 13 6 6 7 1 1 11 1 1 1 13 13 18 9 9 14 9 9 16 5 5 5 10 10 22 8 8 11 4 4 14 12 12 15 4 4 4 26 26 27 1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 9 10 9 10 10 17 25 7 14 14 11 12 12 13 18 19 18 19 19 14 20 20 16 21 21 10 22 23 22 23 23 11 15 15 14 16 16 15 24 24 26 27 28 27 28 28 119.7413 107.9517 107.889 108.9096 106.926 104.3797 116.9951 107.0621 122.1859 118.8981 118.916 120.0315 119.9714 119.997 111.705 107.9404 106.6189 110.5421 110.3228 109.5986 119.992 119.0366 120.9699 120.0076 121.258 118.7331 110.4546 108.2421 108.3356 111.0487 110.0448 108.6402 119.2397 120.7577 120.0027 121.0835 118.9081 120.0083 119.9923 119.5884 120.4193 109.4669 108.3806 112.1076 108.5586 109.4235 108.8316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 2 3 3 3 9 9 9 17 17 15 15 15 25 25 25 6 6 7 7 1 1 12 12 1 1 11 11 1 1 1 18 18 18 19 19 19 9 9 20 20 9 9 21 21 8 8 11 11 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 17 17 17 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 11 12 11 12 11 12 13 18 19 13 18 19 13 18 19 14 16 26 27 28 10 22 23 11 15 11 15 14 20 14 20 16 21 16 21 5 22 23 5 22 23 5 22 23 8 15 8 15 15 24 15 24 4 16 4 16 12 24 12 24 -155.2783 24.6006 -23.8098 156.069 90.1141 -90.007 65.3479 -172.9266 -55.2437 -64.677 57.0486 174.7315 179.9997 -58.2748 59.4081 -90.0013 90.0875 -80.025 161.7347 41.595 -179.7068 58.5206 -59.1099 -0.0004 -179.9687 179.9762 0.008 179.885 -0.556 0.0062 179.5652 -179.8754 0.5334 0.0036 -179.5876 -60.8437 59.2571 179.5864 178.9442 -60.9551 59.3742 57.5605 177.6612 -62.0095 -179.9785 -0.01 0.4712 -179.5604 -0.0094 -179.962 179.5921 -0.3605 0.062 179.9721 -179.906 0.0042 179.9177 -0.1302 0.0056 179.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7232 LenP2D= 23408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00495 0.00560 0.00681 0.00920 0.01314 0.01757 0.01972 0.01999 0.02152 0.02156 0.02162 0.02176 0.02232 0.03123 0.04140 0.04503 0.04770 0.05657 0.06179 0.08010 0.08206 0.08702 0.10087 0.10370 0.10915 0.11837 0.12740 0.13561 0.15297 0.15432 0.15841 0.15902 0.16006 0.16192 0.16340 0.17896 0.18987 0.20219 0.22004 0.22407 0.23215 0.23675 0.24630 0.24809 0.24943 0.25023 0.25948 0.26404 0.31050 0.32533 0.33970 0.34237 0.34297 0.34376 0.34412 0.34557 0.35164 0.35184 0.35286 0.35834 0.39793 0.40887 0.41708 0.42302 0.42750 0.45174 0.45844 0.46004 0.46595 0.48190 0.50266 0.57205 0.61088 0.77619 0.79945 0.80937 0.89464 RFO step: Lambda=-1.08847428D-07. 1 2 3 0.00259262 0.00000285 0.00000000 0.00000175 0.00000004 0.00000004 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 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 3.08597 3.12526 3.56740 3.69611 2.60489 2.79490 2.74445 1.89654 2.43946 2.44628 2.78927 2.63206 2.66776 2.89738 2.08408 2.08279 2.67777 2.06968 2.64624 2.06920 2.10251 2.08913 2.70796 2.69655 2.06641 2.08933 2.07806 2.07936 2.14291 1.86883 1.89114 1.84568 1.84326 1.85389 2.14978 1.87031 2.16774 2.05865 2.05494 2.07009 2.06466 2.14535 1.91496 1.82162 1.77945 2.00944 1.96482 1.95280 2.06637 2.12138 2.09330 2.06108 2.10118 2.12084 1.96025 1.96027 1.85027 1.93339 1.87895 1.87485 2.01454 2.15722 2.10750 2.24802 1.97578 2.05915 2.12217 2.11851 2.04227 1.93375 1.81713 1.92459 1.92498 1.91964 1.94185 -2.66062 0.39919 -0.34871 2.71110 1.60458 -1.61880 2.83456 -1.28637 0.74851 0.50919 2.67145 -1.57686 -1.44579 0.71647 2.75135 -0.40930 2.70805 -0.60101 -2.67022 1.52843 1.07291 -1.12018 3.12042 -0.60367 2.63263 2.47527 -0.57162 3.08726 0.01594 0.03147 -3.03986 -3.12326 0.00473 -0.06720 3.06078 -1.20983 0.99783 3.04301 3.02526 -1.05027 0.99491 0.75870 2.96636 -1.27165 -2.99613 0.05369 0.07636 3.12617 0.01792 -3.09932 -3.10991 0.05604 -0.22365 2.94317 3.01749 -0.09887 -3.05777 0.06049 0.06244 -3.10250 0.00009 -0.00006 0.00003 -0.00004 0.00007 0.00000 0.00002 -0.00008 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00044 -0.00066 0.00010 0.00013 0.00013 -0.00004 0.00007 -0.00011 -0.00003 -0.00008 0.00002 0.00034 0.00000 0.00002 0.00004 -0.00003 -0.00003 0.00001 -0.00012 -0.00009 -0.00009 0.00006 0.00000 0.00000 -0.00003 -0.00001 0.00025 -0.00011 -0.00013 -0.00030 0.00007 0.00025 0.00008 -0.00020 0.00005 0.00005 -0.00011 0.00017 -0.00025 0.00007 0.00013 0.00009 0.00025 0.00009 -0.00036 -0.00013 -0.00008 0.00015 -0.00010 -0.00002 -0.00013 0.00015 -0.00002 -0.00001 -0.00012 0.00005 -0.00004 0.00015 0.00004 -0.00007 0.00004 0.00011 -0.00012 0.00000 -0.00003 0.00010 -0.00006 -0.00015 -0.00015 0.00010 0.00000 0.00013 0.00005 -0.00177 -0.00186 -0.00174 -0.00183 -0.00169 -0.00178 -0.00045 -0.00022 -0.00023 -0.00072 -0.00049 -0.00050 -0.00052 -0.00028 -0.00029 0.00189 0.00160 -0.00210 -0.00195 -0.00197 0.00050 0.00047 0.00037 -0.00125 -0.00144 -0.00128 -0.00148 -0.00010 0.00018 0.00001 0.00029 0.00008 0.00012 -0.00001 0.00003 -0.00018 -0.00018 0.00000 -0.00045 -0.00045 -0.00026 0.00000 0.00000 0.00018 -0.00006 0.00012 -0.00034 -0.00015 -0.00010 -0.00014 -0.00014 -0.00018 -0.00032 -0.00002 -0.00053 -0.00023 0.00047 0.00051 0.00022 0.00026 0.00006 0.00000 -0.00006 -0.00003 0.00005 -0.00004 -0.00005 -0.00012 -0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00010 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00008 -0.00011 -0.00009 0.00019 -0.00013 0.00008 0.00009 0.00012 0.00004 0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00010 0.00006 -0.00008 0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00014 -0.00011 0.00011 0.00012 0.00008 -0.00005 -0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00003 -0.00009 -0.00091 -0.00080 -0.00076 -0.00065 -0.00079 -0.00068 -0.00103 -0.00095 -0.00088 -0.00097 -0.00089 -0.00082 -0.00116 -0.00108 -0.00101 0.00017 0.00005 -0.00057 -0.00058 -0.00050 0.00021 0.00025 0.00030 0.00045 0.00048 0.00028 0.00031 0.00016 0.00010 0.00004 -0.00002 -0.00013 -0.00003 -0.00001 0.00009 0.00001 -0.00015 -0.00009 -0.00007 -0.00022 -0.00017 -0.00017 -0.00033 -0.00028 0.00003 -0.00001 0.00008 0.00005 -0.00006 0.00013 -0.00016 0.00003 -0.00022 -0.00009 -0.00018 -0.00006 0.00019 0.00001 0.00009 -0.00009 0.00023 -0.00017 0.00038 -0.00069 0.00015 0.00009 0.00007 -0.00016 0.00005 -0.00009 -0.00007 -0.00006 0.00000 0.00025 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00013 -0.00007 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00032 -0.00022 -0.00022 -0.00011 -0.00006 0.00033 0.00017 -0.00008 0.00009 0.00006 -0.00016 0.00018 -0.00024 0.00007 0.00012 0.00013 0.00014 0.00015 -0.00044 -0.00004 -0.00009 0.00015 -0.00008 -0.00001 -0.00019 0.00020 -0.00017 -0.00012 -0.00001 0.00017 0.00004 0.00010 0.00004 -0.00008 0.00006 0.00017 -0.00016 -0.00001 -0.00004 0.00006 -0.00003 -0.00016 -0.00013 0.00015 0.00000 0.00017 -0.00004 -0.00268 -0.00266 -0.00250 -0.00248 -0.00248 -0.00246 -0.00148 -0.00116 -0.00110 -0.00169 -0.00137 -0.00131 -0.00168 -0.00136 -0.00130 0.00206 0.00165 -0.00268 -0.00253 -0.00248 0.00071 0.00072 0.00067 -0.00080 -0.00096 -0.00100 -0.00117 0.00005 0.00028 0.00005 0.00028 -0.00005 0.00009 -0.00003 0.00012 -0.00017 -0.00033 -0.00009 -0.00051 -0.00067 -0.00043 -0.00018 -0.00034 -0.00009 -0.00004 0.00012 -0.00025 -0.00010 -0.00016 -0.00001 -0.00030 -0.00015 -0.00054 -0.00012 -0.00071 -0.00029 0.00067 0.00052 0.00031 0.00017 3.08620 3.12509 3.56778 3.69542 2.60504 2.79499 2.74453 1.89638 2.43951 2.44619 2.78920 2.63200 2.66776 2.89762 2.08406 2.08280 2.67777 2.06965 2.64623 2.06922 2.10238 2.08906 2.70791 2.69658 2.06641 2.08933 2.07804 2.07935 2.14323 1.86861 1.89092 1.84557 1.84319 1.85422 2.14995 1.87023 2.16783 2.05871 2.05477 2.07027 2.06442 2.14542 1.91507 1.82174 1.77960 2.00959 1.96438 1.95276 2.06629 2.12153 2.09322 2.06107 2.10099 2.12104 1.96008 1.96014 1.85026 1.93356 1.87900 1.87495 2.01457 2.15714 2.10756 2.24819 1.97562 2.05913 2.12213 2.11857 2.04224 1.93359 1.81700 1.92474 1.92499 1.91980 1.94181 -2.66330 0.39653 -0.35121 2.70862 1.60210 -1.62126 2.83308 -1.28753 0.74741 0.50749 2.67008 -1.57817 -1.44747 0.71511 2.75005 -0.40724 2.70970 -0.60368 -2.67275 1.52596 1.07362 -1.11947 3.12109 -0.60446 2.63167 2.47427 -0.57279 3.08732 0.01622 0.03152 -3.03958 -3.12331 0.00482 -0.06723 3.06090 -1.21000 0.99750 3.04292 3.02475 -1.05094 0.99448 0.75853 2.96602 -1.27174 -2.99616 0.05380 0.07611 3.12608 0.01776 -3.09933 -3.11021 0.05589 -0.22419 2.94306 3.01678 -0.09916 -3.05710 0.06101 0.06275 -3.10233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000021 0.009463 0.002593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.538015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 4 5 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 2 3 9 10 15 17 13 25 8 8 14 11 12 13 18 19 14 20 16 21 22 23 15 16 24 26 27 28 1.633 1.6538 1.8878 1.9559 1.3784 1.479 1.4523 1.0036 1.2909 1.2945 1.476 1.3928 1.4117 1.5332 1.1028 1.1022 1.417 1.0952 1.4003 1.095 1.1126 1.1055 1.433 1.427 1.0935 1.1056 1.0997 1.1003 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 15 13 6 6 7 1 1 11 1 1 1 13 13 18 9 9 14 9 9 16 5 5 5 10 10 22 8 8 11 4 4 14 12 12 15 4 4 4 26 26 27 1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 9 10 9 10 10 17 25 7 14 14 11 12 12 13 18 19 18 19 19 14 20 20 16 21 21 10 22 23 22 23 23 11 15 15 14 16 16 15 24 24 26 27 28 27 28 28 122.7797 107.0763 108.3544 105.7499 105.6108 106.2202 123.1733 107.1607 124.2022 117.9521 117.7394 118.6075 118.2963 122.9196 109.7189 104.3711 101.9552 115.1325 112.5756 111.8869 118.3944 121.5459 119.9372 118.0914 120.3886 121.5152 112.3138 112.315 106.0125 110.7753 107.6561 107.4209 115.4244 123.5995 120.7511 128.8018 113.204 117.9805 121.5911 121.3816 117.0134 110.7958 104.1138 110.271 110.2934 109.9871 111.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 2 3 3 3 9 9 9 17 17 15 15 15 25 25 25 6 6 7 7 1 1 12 12 1 1 11 11 1 1 1 18 18 18 19 19 19 9 9 20 20 9 9 21 21 8 8 11 11 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 17 17 17 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 11 12 11 12 11 12 13 18 19 13 18 19 13 18 19 14 16 26 27 28 10 22 23 11 15 11 15 14 20 14 20 16 21 16 21 5 22 23 5 22 23 5 22 23 8 15 8 15 15 24 15 24 4 16 4 16 12 24 12 -152.4423 22.8719 -19.9797 155.3345 91.9355 -92.7503 162.4081 -73.7034 42.8865 29.1742 153.0627 -90.3474 -82.8378 41.0507 157.6406 -23.4512 155.1599 -34.4351 -152.9923 87.5728 61.473 -64.1818 178.787 -34.5875 150.8388 141.8223 -32.7514 176.8873 0.9134 1.8029 -174.171 -178.9494 0.271 -3.8505 175.3699 -69.318 57.1713 174.3515 173.3348 -60.1758 57.0043 43.4705 169.9599 -72.86 -171.6654 3.076 4.3753 179.1166 1.0267 -177.5779 -178.1845 3.2109 -12.814 168.6314 172.8894 -5.6651 -175.1971 3.4657 3.5773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.1643999999999 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456088 0.000000 1.456612 2.519178 0.000000 5.898642 6.490476 6.522708 0.000000 3.081256 2.821713 3.695873 8.601693 0.000000 5.228626 6.463214 4.925356 4.079289 8.034687 0.000000 6.280926 7.273031 6.393755 2.469960 9.155968 2.195246 0.000000 5.152459 6.236388 5.174668 2.826481 8.038629 1.253969 1.253722 0.000000 1.745844 2.595225 2.611120 4.152830 4.620080 4.106443 4.721032 3.709912 0.000000 1.778629 2.621980 2.606487 6.572717 2.413983 5.826776 6.911045 5.808936 2.784570 0.000000 2.726093 3.845073 2.969103 3.669073 5.662638 2.711923 3.563529 2.430098 1.394960 3.572464 0.000000 2.725280 2.948889 3.859942 3.651763 5.140701 4.932856 4.949256 4.211530 1.394959 3.570597 2.416105 0.000000 2.730781 3.168848 3.143837 8.077065 1.421834 7.063796 8.334793 7.188757 4.159141 1.516225 4.940433 4.938604 0.000000 4.024066 4.979247 4.346691 2.401652 6.918424 2.306033 2.306036 1.421962 2.415978 4.771232 1.394883 2.789650 6.213401 0.000000 4.535545 5.172246 5.193619 1.363291 7.276278 3.576143 2.743405 2.448773 2.789704 5.268679 2.416060 2.415776 6.759891 1.394905 0.000000 4.023592 4.324906 4.997746 2.375349 6.498238 4.721936 4.137011 3.722118 2.416133 4.769970 2.789960 1.394845 6.212048 2.416024 1.394762 0.000000 6.669671 7.337418 7.368532 1.425781 9.140516 4.624150 2.886611 3.441920 4.966207 7.006828 4.472356 4.451953 8.520669 3.240002 2.378236 3.212036 0.000000 2.357620 3.526041 2.810141 6.355184 3.361164 5.165069 6.378242 5.269337 2.930881 1.093782 3.292386 3.886201 2.158509 4.427258 5.110034 4.885155 6.674450 0.000000 2.340169 2.794659 3.504861 6.347119 2.662675 6.261933 7.028730 6.041375 2.921001 1.094938 3.887273 3.276035 2.156622 4.887477 5.107516 4.417080 6.669604 1.788486 0.000000 2.852066 4.164470 2.578785 4.561681 5.665763 2.415584 3.914168 2.666761 2.144622 3.598089 1.086992 3.394580 4.786272 2.165113 3.407545 3.876824 5.298812 3.140857 4.178932 0.000000 2.890429 2.601011 4.212067 4.514111 4.741221 6.000062 6.010066 5.297812 2.167725 3.631153 3.408951 1.086431 4.821823 3.875877 3.391629 2.140777 5.244112 4.205159 3.146502 4.300932 0.000000 2.939169 3.533438 2.810623 8.476271 2.047942 6.959858 8.464174 7.259170 4.480400 2.165453 5.069312 5.470229 1.094578 6.416336 7.142621 6.737636 9.000546 2.516989 3.071859 4.696593 5.475980 0.000000 3.699176 4.159597 4.130056 8.621415 2.049005 7.612855 8.858380 7.750511 4.936252 2.152729 5.639122 5.640218 1.094427 6.831955 7.356600 6.832982 8.904909 2.491887 2.506136 5.477353 5.515083 1.778103 0.000000 4.875486 4.938265 5.953709 2.616597 7.092933 5.689194 4.806547 4.604470 3.398129 5.550257 3.876650 2.150214 6.946521 3.403619 2.158976 1.086711 3.286661 5.754299 5.038274 4.963471 2.453724 7.563741 7.524989 0.000000 3.946837 3.672238 4.346390 9.559646 0.972339 8.816513 10.038989 8.897413 5.547581 3.244596 6.536012 6.108128 1.943792 7.822639 8.229512 7.468909 10.089651 4.077321 3.547291 6.449192 5.696295 2.266511 2.271574 8.061342 0.000000 6.828432 7.340442 7.709788 2.066580 9.065178 5.546335 3.947191 4.367812 5.181613 7.058506 4.965879 4.423641 8.551842 3.897424 2.812663 3.178133 1.094451 6.834244 6.559824 5.882980 5.029451 9.148533 8.886397 2.945870 10.018797 0.000000 7.676012 8.355218 8.293711 2.052270 10.213929 5.061451 3.039324 3.918682 5.955462 8.058965 5.349492 5.469068 9.572750 4.026222 3.264322 4.183985 1.093490 7.685337 7.752187 6.106455 6.265956 10.016273 9.956761 4.177538 11.161827 1.776330 0.000000 6.420334 7.259035 7.046748 2.099417 8.808345 4.122160 2.688427 3.088684 4.801337 6.554368 4.171774 4.530257 8.047754 3.037295 2.587909 3.513757 1.095168 6.079941 6.275260 4.864535 5.385143 8.497464 8.348845 3.825160 9.728506 1.787291 1.779952 0.000000 0.9510679 0.2174206 0.1949684 -18.74737 -18.74202 -14.22877 -10.01713 -9.99506 -9.97285 -9.96578 -9.96486 -9.96394 -9.96309 -9.95240 -9.94827 -7.92292 -5.94264 -5.93975 -5.93804 -1.15778 -1.08304 -1.01639 -0.98471 -0.96370 -0.95936 -0.85685 -0.79379 -0.76856 -0.74670 -0.68835 -0.68116 -0.64084 -0.60544 -0.59378 -0.54050 -0.52382 -0.50941 -0.50614 -0.49751 -0.49369 -0.48700 -0.45465 -0.44736 -0.44017 -0.43674 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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 -88.31942 -18.80467 -18.80428 -18.80287 -18.77006 -18.74737 -18.74202 -14.22877 -10.01713 -9.99506 -9.97285 -9.96578 -9.96486 -9.96394 -9.96309 -9.95240 -9.94827 -7.92292 -5.94264 -5.93975 -5.93804 -1.15778 -1.08304 -1.01639 -0.98471 -0.96370 -0.95936 -0.85685 -0.79379 -0.76856 -0.74670 -0.68835 -0.68116 -0.64084 -0.60544 -0.59378 -0.54050 -0.52382 -0.50941 -0.50614 -0.49751 -0.49369 -0.48700 -0.45465 -0.44736 -0.44017 -0.43674 -0.43635 -0.41746 -0.41514 -0.40403 -0.39197 -0.38239 -0.37831 -0.36855 -0.33023 -0.30063 -0.28979 -0.28195 -0.27855 -0.27495 -0.26907 -0.26021 -0.25482 -0.25151 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74089 1.22759 0.97465 1.00661 1.14588 0.42757 1.79969 1.80061 1.80028 0.20830 0.20689 0.20844 0.74837 0.76391 0.75136 0.47306 0.20009 0.42236 1.13255 0.85904 0.95793 1.02906 1.17576 1.06137 1.16684 0.40447 0.34644 0.41254 1.13253 0.85909 0.95350 1.03132 1.22991 0.97221 1.20807 0.46493 0.28099 0.44957 1.13216 0.85958 0.93149 0.89041 1.04405 1.36871 1.07463 0.21404 0.43843 0.28740 1.13231 0.85950 0.94584 0.90572 0.99733 1.18477 1.27851 0.20947 0.43126 0.46878 1.13268 0.85887 0.98607 0.92018 1.32960 0.94293 1.04757 0.41114 0.19981 0.36158 1.13268 0.85885 0.98662 0.92911 0.92115 1.36788 1.02976 0.18181 0.40583 0.35482 1.15951 0.83050 0.89614 0.58754 0.99122 0.99561 0.98865 0.10442 0.11956 0.30512 1.17421 0.81383 0.74150 0.56559 0.88656 0.94324 0.84995 -0.09895 0.00657 0.24533 1.17415 0.81404 0.72478 0.70316 0.91574 0.97129 0.84897 0.11746 0.22783 0.09888 1.17434 0.81390 0.75323 0.58177 0.91091 0.98968 0.72928 0.04033 0.21401 0.17637 1.17439 0.81396 0.75863 0.54324 0.95022 0.94323 0.72252 0.05435 0.06730 0.19450 1.17431 0.81428 0.74497 0.59406 0.83266 0.87397 0.91927 0.08258 0.11011 0.15346 1.17422 0.81385 0.76382 0.31129 0.89357 0.87717 0.87192 -0.12097 -0.08678 0.22508 1.17439 0.81385 0.77864 0.28257 0.81481 0.94801 0.79873 -0.03661 -0.02054 0.17205 1.17433 0.81401 0.75458 0.54037 0.91796 0.95148 0.77331 0.00009 0.15618 0.23051 1.17431 0.81431 0.74983 0.67101 0.95809 0.96658 0.73335 0.20868 0.17674 0.08183 0.50570 0.23221 0.50550 0.22553 0.50223 0.15973 0.51066 0.19201 0.51709 0.24572 0.52030 0.26647 0.51180 0.21270 0.49778 0.14356 0.51901 0.26153 0.51444 0.22510 0.51717 0.26087 1.1247 3.6524 -6.5375 7.5726 -104.4829 -112.3880 -104.8601 -17.8645 -12.2605 -0.2539 2.7608 -5.1444 2.3836 -17.8645 -12.2605 -0.2539 78.6704 47.0927 -7.4289 -28.4106 -1.6932 -96.7964 -33.5475 -3.7095 -6.9476 18.7564 -4327.6042 -1071.3618 -446.4945 -301.7196 -218.8036 -18.5867 13.3527 -45.4413 5.8797 -1155.2527 -906.0446 -256.2615 -25.8932 -15.4687 8.8282 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 0 250.1643999999999 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633023 0.000000 1.653815 2.885526 0.000000 6.065697 6.685195 6.753654 0.000000 3.313676 4.584420 2.798092 8.223150 0.000000 5.394641 6.777588 5.013502 4.291704 5.990170 0.000000 6.295282 7.310033 6.204979 3.034848 7.791227 2.284933 0.000000 5.260539 6.435105 5.163260 3.127967 6.544959 1.290907 1.294518 0.000000 1.887785 2.835663 2.827317 4.179597 4.521015 4.172574 4.681301 3.724397 0.000000 1.955899 2.916138 2.881245 6.869971 2.480087 6.055439 7.335462 6.149070 3.074414 0.000000 2.832243 4.064841 3.064628 3.789657 4.647858 2.787204 3.532043 2.445902 1.392824 3.846260 0.000000 2.843111 3.102684 4.087805 3.653688 5.734828 5.040633 5.014507 4.298370 1.411717 3.863524 2.463756 0.000000 2.863560 4.204190 3.020246 7.198813 1.452301 5.513023 7.191563 5.920654 3.704006 1.533226 3.945708 4.772622 0.000000 4.153376 5.196093 4.453218 2.535575 5.960841 2.373040 2.373416 1.476017 2.413501 5.081610 1.417015 2.834809 5.158542 0.000000 4.700273 5.396900 5.386771 1.378447 6.933908 3.655471 2.946670 2.563793 2.812838 5.595403 2.477476 2.467925 5.961600 1.432991 0.000000 4.146354 4.479404 5.199220 2.342290 6.813624 4.813260 4.288430 3.828753 2.411555 5.064562 2.829976 1.400329 5.781783 2.451203 1.426955 0.000000 7.060705 7.888500 7.561942 1.478996 8.774258 4.068783 2.795391 3.090684 5.197546 7.694675 4.499418 4.921328 7.764691 3.124808 2.513685 3.709662 0.000000 2.472364 3.184826 3.723750 6.381360 3.461897 6.177032 7.275779 6.129376 3.017778 1.102847 3.908197 3.459006 2.236818 4.938230 5.204324 4.556948 7.232827 0.000000 2.435859 2.897842 3.260902 7.843049 2.673026 7.069592 8.331074 7.165784 3.926291 1.102163 4.808044 4.607796 2.205228 6.084722 6.556955 5.900580 8.736111 1.826819 0.000000 2.959687 4.398422 2.604356 4.702221 4.064323 2.480523 3.790774 2.626906 2.176158 3.887512 1.095227 3.456265 3.640359 2.180931 3.467668 3.923905 5.210200 4.210715 4.805835 0.000000 2.949153 2.647559 4.418781 4.524095 6.008670 6.108055 6.073926 5.387623 2.180787 3.882143 3.445724 1.094975 5.067083 3.928374 3.466476 2.182408 5.858960 3.410341 4.409318 4.347207 0.000000 3.015324 4.542837 3.074881 6.375700 2.138720 4.467224 6.215931 4.928870 3.285463 2.190621 3.191967 4.427008 1.112602 4.284632 5.189206 5.235198 6.816269 2.605375 3.119290 2.848171 4.947235 0.000000 3.840999 5.034328 4.113536 7.804566 2.053564 6.216199 7.959536 6.675773 4.591002 2.145030 4.839815 5.515800 1.105519 5.934174 6.651454 6.459167 8.287658 2.534220 2.601009 4.590554 5.750810 1.787890 0.000000 5.022734 5.101065 6.190685 2.484956 7.777456 5.763629 4.973819 4.703941 3.418530 5.859688 3.923006 2.179775 6.690028 3.428293 2.156242 1.093499 3.907453 5.229934 6.626428 5.016924 2.542662 6.197477 7.294659 0.000000 2.828015 4.119945 1.923110 7.916458 1.003608 5.623266 7.309714 6.119109 4.102595 2.657775 4.194138 5.389129 1.994118 5.560386 6.588335 6.486233 8.528441 3.699942 2.883212 3.537843 5.695991 2.414938 2.881417 7.483901 0.000000 6.803303 7.803959 7.246799 2.137982 8.145149 3.536534 2.922104 2.839584 5.023099 7.212197 4.217834 4.955892 7.114331 2.961040 2.706870 3.931628 1.105625 6.764677 8.289729 4.815537 5.936809 6.118569 7.554555 4.308323 7.989783 0.000000 7.897865 8.625608 8.524310 2.046919 9.666684 5.132098 3.832683 4.189162 6.028458 8.440525 5.470329 5.566594 8.576947 4.134201 3.304261 4.264205 1.099662 7.872051 9.467872 6.237706 6.401559 7.658071 9.024635 4.197631 9.471223 1.809701 0.000000 7.467137 8.326361 7.770650 2.127408 9.147328 3.898212 2.183963 2.907761 5.631221 8.272421 4.769732 5.488023 8.268754 3.356558 3.021797 4.326721 1.100348 7.927119 9.309915 5.348615 6.467265 7.285812 8.870625 4.598252 8.814340 1.806888 1.815906 0.000000 0.7208465 0.2373323 0.2036127 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7267 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1251.54231147314 -1251.64384600432 -0.101534531174 -1249.56742756839 2.076418435930 -1251.90360366758 -2.336176099188 -1251.78127902356 0.122324644013 -1252.08333667757 -0.302057654005 -1252.17167325807 -0.088336580503 -1252.22308066216 -0.051407404085 -1252.23010825705 -0.007027594892 -1252.23086791787 -0.000759660822 -1252.23098223401 -0.000114316137 -1252.23100513950 -0.000022905497 -1252.23100836067 -0.000003221166 -1252.23086088081 0.000147479861 -1252.23085955232 0.000001328484 -1252.23086105991 -0.000001507585 -1252.23086127042 -0.000000210515 -1252.23086137751 -0.000000107089 -1252.23086141206 -0.000000034549 -1252.23086141310 -0.000000001040 -1252.23086141317 -0.000000000067 -1252.23086141319 -0.000000000019 -1252.23086141318 0.000000000011 -1252.23086141 23 1.249922203914e+03 -5.773179037620e+03 1.857833926672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42479514e-01 1.43697644e+00 -2.57203880e+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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.039686998 0.022741325 -0.082860412 0.072729505 0.133679793 0.089509502 0.010692698 -0.171131093 0.059109840 -0.008372457 0.013553546 0.025509510 0.000664327 0.025874558 0.011609547 0.024533954 -0.047837546 -0.000118128 -0.048281326 0.006495460 -0.005761938 -0.002983658 -0.001681051 -0.000003573 -0.056562106 0.007406162 -0.009957593 0.014925203 0.006591468 -0.049016379 0.013287061 -0.008249805 0.000156875 0.003309668 0.013468018 0.000820814 -0.000645810 -0.014115772 -0.004273742 0.022253108 0.005717262 0.002625507 -0.008177305 0.013661287 -0.003211791 0.009457899 0.006863471 0.003272231 -0.011074871 0.005136618 -0.017583231 -0.002337414 -0.003783182 -0.003048584 -0.000324840 0.004743054 -0.003098608 -0.001635224 -0.007111265 0.001668885 0.007153596 0.002071451 0.002431571 -0.005280649 -0.013802035 0.000177863 -0.005767792 -0.004886722 -0.014123425 -0.004716130 0.003246475 0.000189245 0.016816225 0.000524880 0.003184641 0.002518417 0.008254177 -0.005021393 -0.003751874 -0.001825468 0.002684283 0.001256791 -0.005605069 -0.004871517 0.171131093 0.032602287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1252.33841413770 -1252.33842893545 -0.000014797748 -1252.33842844416 0.000000491284 -1252.33842912373 -0.000000679566 -1252.33842916308 -0.000000039349 -1252.33842919044 -0.000000027366 -1252.33842919820 -0.000000007755 -1252.33842919892 -0.000000000722 -1252.33842919896 -0.000000000035 -1252.33842919894 0.000000000015 -1252.33842920 10 1.247568608014e+03 -5.694758769567e+03 1.819927942637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -88.308708 -18.844239 -18.824701 -18.823527 -18.780425 -18.780381 -18.758966 -14.236114 -10.037074 -10.010222 -9.986742 -9.979729 -9.978347 -9.975543 -9.974214 -9.971447 -9.961497 -7.901099 -5.921017 -5.919133 -5.917939 -1.133575 -1.021225 -0.982968 -0.977526 -0.934158 -0.892193 -0.850667 -0.779532 -0.757860 -0.740235 -0.694065 -0.674057 -0.644802 -0.608621 -0.595660 -0.557668 -0.530580 -0.507123 -0.500151 -0.490049 -0.481797 -0.478772 -0.458252 -0.448218 -0.447833 -0.442096 -0.440237 -0.423424 -0.416333 -0.402704 -0.393610 -0.386276 -0.382985 -0.379997 -0.341299 -0.319208 -0.297868 -0.295626 -0.289805 -0.279823 -0.268218 -0.262301 -0.256918 -0.255925 -0.251031 -0.243269 -0.228243 -0.158616 -0.104258 -0.093628 -0.088322 -0.039082 -0.032759 -0.016948 -0.002724 0.041452 0.047652 0.060753 0.067457 0.079606 0.086820 0.097453 0.112260 0.118276 0.128297 0.137453 0.140847 0.142841 0.149247 0.157120 0.160745 0.177386 0.184470 0.189570 0.200161 0.211267 0.224917 0.233220 0.244001 0.254706 0.255103 0.263962 0.273954 0.282747 0.288751 0.313779 0.316356 0.330008 0.331834 0.334830 0.342749 0.356832 0.364164 0.366218 0.375693 0.383678 0.401696 0.408545 0.435135 0.440384 0.458108 0.474644 0.479747 0.515224 0.525800 0.542074 0.551179 0.569693 0.577352 0.584308 0.600353 0.629811 0.634344 0.640357 0.658147 0.684137 0.697964 0.708797 0.728760 0.744415 0.750293 0.771850 0.774698 0.783336 0.794154 0.815449 0.820307 0.843714 0.854903 0.871506 0.884192 0.896621 0.915539 0.942260 0.963147 0.969577 0.979199 1.003085 1.023053 1.034502 1.060484 1.063206 1.087492 1.101472 1.103164 1.124378 1.145406 1.198244 1.202956 1.279257 1.334512 1.395623 1.407013 1.500311 1.547320 1.634736 1.682235 1.728891 5.054531 5.098612 5.141922 7.384654 22.208352 22.437067 22.474724 22.496814 22.533034 22.565948 22.593886 22.651957 22.724168 31.305822 41.411889 41.423162 41.431692 41.489853 41.501271 41.519512 191.632418 121.097941 29.116143 29.116644 29.116780 29.119152 29.119421 29.118564 22.047125 15.956934 15.954146 15.952793 15.958046 15.960080 15.953102 15.954695 15.954677 15.954045 18.405455 17.467630 17.473515 17.475648 2.488755 2.559212 2.553814 2.822699 2.514310 2.840959 1.644464 1.902082 1.846066 1.702931 1.796875 2.081594 2.140859 1.581479 1.639515 2.173879 1.898784 1.542245 2.001217 1.691438 1.566079 1.657221 2.146630 1.355829 1.675866 1.615818 1.389465 1.456189 2.079492 1.919462 1.239185 1.462146 1.453628 1.435179 1.617522 2.060205 2.094109 1.411547 2.448710 2.367814 2.193564 2.241814 2.271698 2.315268 2.132067 2.207448 2.274638 2.579166 2.097841 2.614763 1.957259 2.606722 2.652143 2.714278 2.255379 2.720665 1.994971 1.913332 1.852004 1.237554 1.447108 1.511668 1.695839 1.777104 1.668972 1.430162 1.450750 1.455416 1.564921 1.574723 1.885693 2.451653 1.723686 1.627884 1.634721 1.926652 1.607532 1.422754 1.263158 1.640919 1.844350 1.742247 1.526575 1.565868 1.736739 1.965971 2.022414 2.085832 1.848319 2.139993 1.979272 2.139953 1.917482 1.845605 2.108055 1.820164 1.895178 1.947687 2.152755 2.142087 1.983060 1.773416 2.402729 2.374243 2.453240 2.709778 2.520368 3.086461 2.301737 2.460008 2.224592 2.513406 2.453918 2.600388 2.610609 2.551184 2.520938 2.547008 2.383665 2.683000 2.667967 2.658372 2.585467 2.489838 2.571451 2.742782 2.608108 2.665051 2.798475 2.885881 2.681041 2.716016 2.886899 2.827786 2.941706 2.753215 3.003787 3.015356 2.794727 2.893132 2.852393 2.875431 2.969990 2.760886 2.756243 2.809878 2.753937 2.785790 2.779664 3.415190 3.211584 3.288276 4.658907 4.759620 4.904702 4.861898 5.300810 5.402402 13.871022 13.819510 13.874357 29.770071 57.408807 57.409672 57.394033 57.406039 57.405611 57.385232 57.392983 57.398413 57.385666 80.067083 105.855794 105.853572 105.851438 105.851273 105.842735 105.838904 495.412802 1.247568608014D+03 PT8243.600S 2017-07-28T22:40:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000104189 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.1643999999999 0 1 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19614.inp" -scrdir="/scratch/" chk=000104189-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 000104189 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 32 16 16 16 16 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000273 0.000062 0.099913 0.028654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.387689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9238037538 200 464 200 68 68 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 28 28 28 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 0 250.1643999999999 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633023 0.000000 1.653814 2.885526 0.000000 6.065697 6.685195 6.753654 0.000000 3.313675 4.584420 2.798092 8.223150 0.000000 5.394641 6.777588 5.013502 4.291703 5.990171 0.000000 6.295282 7.310033 6.204979 3.034848 7.791227 2.284933 0.000000 5.260539 6.435105 5.163260 3.127966 6.544960 1.290907 1.294517 0.000000 1.887785 2.835663 2.827317 4.179597 4.521015 4.172575 4.681302 3.724398 0.000000 1.955900 2.916138 2.881245 6.869971 2.480086 6.055439 7.335462 6.149070 3.074414 0.000000 2.832242 4.064841 3.064628 3.789658 4.647858 2.787204 3.532043 2.445903 1.392825 3.846261 0.000000 2.843111 3.102685 4.087805 3.653687 5.734828 5.040632 5.014507 4.298370 1.411716 3.863525 2.463755 0.000000 2.863560 4.204191 3.020247 7.198813 1.452301 5.513023 7.191562 5.920654 3.704006 1.533226 3.945708 4.772622 0.000000 4.153376 5.196093 4.453217 2.535575 5.960841 2.373039 2.373416 1.476017 2.413501 5.081610 1.417015 2.834809 5.158541 0.000000 4.700273 5.396900 5.386771 1.378447 6.933909 3.655470 2.946670 2.563793 2.812838 5.595403 2.477477 2.467925 5.961600 1.432991 0.000000 4.146353 4.479404 5.199220 2.342290 6.813623 4.813260 4.288430 3.828753 2.411555 5.064562 2.829977 1.400328 5.781783 2.451203 1.426955 0.000000 7.060704 7.888500 7.561942 1.478996 8.774258 4.068783 2.795391 3.090684 5.197546 7.694676 4.499419 4.921327 7.764690 3.124808 2.513685 3.709662 0.000000 2.472364 3.184826 3.723751 6.381361 3.461896 6.177033 7.275779 6.129377 3.017778 1.102847 3.908197 3.459006 2.236819 4.938230 5.204325 4.556949 7.232828 0.000000 2.435858 2.897841 3.260902 7.843049 2.673026 7.069592 8.331073 7.165784 3.926290 1.102163 4.808044 4.607795 2.205229 6.084721 6.556954 5.900579 8.736111 1.826818 0.000000 2.959687 4.398422 2.604356 4.702221 4.064323 2.480523 3.790774 2.626907 2.176159 3.887512 1.095227 3.456265 3.640358 2.180931 3.467668 3.923905 5.210200 4.210715 4.805834 0.000000 2.949153 2.647559 4.418781 4.524095 6.008670 6.108056 6.073927 5.387624 2.180787 3.882143 3.445724 1.094976 5.067083 3.928375 3.466477 2.182409 5.858960 3.410340 4.409317 4.347207 0.000000 3.015324 4.542837 3.074882 6.375700 2.138720 4.467224 6.215931 4.928871 3.285462 2.190620 3.191967 4.427008 1.112601 4.284631 5.189206 5.235199 6.816269 2.605376 3.119290 2.848171 4.947236 0.000000 3.841000 5.034329 4.113537 7.804566 2.053564 6.216200 7.959536 6.675774 4.591002 2.145030 4.839816 5.515800 1.105520 5.934174 6.651455 6.459167 8.287658 2.534221 2.601009 4.590554 5.750810 1.787891 0.000000 5.022734 5.101066 6.190685 2.484956 7.777456 5.763628 4.973819 4.703941 3.418530 5.859688 3.923006 2.179775 6.690028 3.428293 2.156242 1.093499 3.907453 5.229934 6.626428 5.016925 2.542662 6.197477 7.294659 0.000000 2.828015 4.119946 1.923111 7.916458 1.003608 5.623266 7.309714 6.119110 4.102596 2.657776 4.194138 5.389129 1.994119 5.560386 6.588335 6.486233 8.528441 3.699943 2.883213 3.537843 5.695991 2.414939 2.881418 7.483901 0.000000 6.803303 7.803959 7.246799 2.137981 8.145149 3.536534 2.922104 2.839584 5.023099 7.212197 4.217835 4.955892 7.114331 2.961040 2.706870 3.931628 1.105624 6.764678 8.289729 4.815537 5.936810 6.118569 7.554556 4.308323 7.989784 0.000000 7.897864 8.625608 8.524309 2.046918 9.666684 5.132097 3.832683 4.189162 6.028458 8.440525 5.470329 5.566593 8.576946 4.134201 3.304260 4.264205 1.099662 7.872051 9.467871 6.237705 6.401559 7.658071 9.024635 4.197630 9.471223 1.809700 0.000000 7.467136 8.326361 7.770649 2.127408 9.147328 3.898211 2.183963 2.907761 5.631221 8.272421 4.769732 5.488023 8.268754 3.356558 3.021797 4.326722 1.100348 7.927119 9.309914 5.348615 6.467266 7.285812 8.870625 4.598252 8.814340 1.806887 1.815906 0.000000 C9H11NO6S 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 0 250.1643999999999 AuxInfo=1/0/N:17,12,16,13,10,11,9,14,15,8,5,6,7,2,3,4,1/E:(12,13)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1,15.1/rA:28SO1O1OOO1O1NC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s1;s9;s9;s5s10;s8s11;s4s14;s12s15;s4;s10;s10;s11;s12;s13;s13;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7208466 0.2373323 0.2036127 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= 8256 NPrTT= 42005 LenC2= 7267 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1251.60596697374 -1251.63718007296 -0.031213099218 -1249.26921766416 2.367962408801 -1249.71607009279 -0.446852428629 -1252.05086011084 -2.334790018052 -1251.74293114727 0.307928963574 -1252.16285815805 -0.419927010781 -1252.07188600082 0.090972157228 -1252.27595080715 -0.204064806330 -1252.33090084926 -0.054950042110 -1252.33586862621 -0.004967776947 -1252.33819586883 -0.002327242620 -1252.33833932825 -0.000143459423 -1252.33839304733 -0.000053719077 -1252.33840124131 -0.000008193980 -1252.33840940824 -0.000008166934 -1252.33841228967 -0.000002881428 -1252.33842343618 -0.000011146511 -1252.33842290246 0.000000533724 -1252.33842340104 -0.000000498581 -1252.33842345017 -0.000000049137 -1252.33842373381 -0.000000283637 -1252.33842374106 -0.000000007249 -1252.33842374274 -0.000000001678 -1252.33842374274 -0.000000000003 -1252.33842374280 -0.000000000057 -1252.33842374277 0.000000000030 -1252.33842374 27 1.247568620632e+03 -5.694758817831e+03 1.819927969703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 5.06D+02 9.64D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 6.36D+02 1.01D+01. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 1.41D+00 1.33D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 1.18D-03 3.86D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 2.09D-07 4.46D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 2.18D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 5.09D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.136 0.048 161.711 -1.773 -4.418 102.408 408.835 21.923 418.203 4.093 -14.157 202.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.400S 2017-07-28T22:47:25.000+02:00 -88.30870 -18.84424 -18.82470 -18.82353 -18.78041 -18.78037 -18.75896 -14.23611 -10.03708 -10.01023 -9.98675 -9.97973 -9.97835 -9.97555 -9.97421 -9.97145 -9.96151 -7.90110 -5.92101 -5.91913 -5.91794 -1.13358 -1.02123 -0.98296 -0.97753 -0.93416 -0.89219 -0.85067 -0.77953 -0.75786 -0.74024 -0.69407 -0.67406 -0.64480 -0.60862 -0.59566 -0.55767 -0.53058 -0.50712 -0.50015 -0.49005 -0.48180 -0.47877 -0.45825 -0.44822 -0.44783 -0.44209 -0.44024 -0.42342 -0.41633 -0.40270 -0.39361 -0.38627 -0.38298 -0.38000 -0.34130 -0.31921 -0.29786 -0.29563 -0.28981 -0.27983 -0.26821 -0.26230 -0.25691 -0.25592 -0.25103 -0.24326 -0.22824 -0.15862 -0.10426 -0.09363 -0.08832 -0.03908 -0.03276 -0.01694 -0.00272 0.04145 0.04765 0.06076 0.06746 0.07961 0.08683 0.09745 0.11227 0.11827 0.12831 0.13745 0.14085 0.14284 0.14925 0.15711 0.16075 0.17739 0.18447 0.18957 0.20015 0.21126 0.22492 0.23321 0.24401 0.25471 0.25511 0.26398 0.27397 0.28276 0.28876 0.31378 0.31634 0.32999 0.33183 0.33483 0.34276 0.35681 0.36416 0.36623 0.37570 0.38366 0.40167 0.40852 0.43512 0.44037 0.45809 0.47460 0.47977 0.51521 0.52579 0.54208 0.55119 0.56968 0.57732 0.58432 0.60035 0.62980 0.63434 0.64035 0.65814 0.68414 0.69798 0.70879 0.72876 0.74441 0.75030 0.77184 0.77471 0.78334 0.79414 0.81544 0.82030 0.84371 0.85491 0.87150 0.88419 0.89663 0.91554 0.94227 0.96315 0.96957 0.97920 1.00308 1.02305 1.03450 1.06048 1.06315 1.08749 1.10147 1.10317 1.12434 1.14541 1.19824 1.20296 1.27924 1.33451 1.39562 1.40702 1.50031 1.54733 1.63474 1.68224 1.72888 5.05454 5.09862 5.14192 7.38466 22.20834 22.43707 22.47472 22.49681 22.53303 22.56595 22.59388 22.65195 22.72416 31.30582 41.41190 41.42317 41.43169 41.48985 41.50127 41.51951 191.63242 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 S O O O O O O N C C C C C C C C C H H H H H H H H H H H 0.905194 -0.527643 -0.562672 -0.238828 -0.429010 -0.183329 -0.202368 0.007265 -0.097667 -0.578167 -0.334765 -0.235456 -0.289003 0.286147 0.235904 -0.299229 -0.525935 0.259310 0.317233 0.329462 0.297227 0.213515 0.241735 0.278214 0.372969 0.226842 0.247069 0.285987 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 S O O O O O O N C C C C C C C C C 0.905194 -0.527643 -0.562672 -0.238828 -0.056041 -0.183329 -0.202368 0.007265 -0.097667 -0.001623 -0.005303 0.061770 0.166247 0.286147 0.235904 -0.021015 0.233964 0.00000 -1.57913782e+00 -1.40116557e+00 2.43490069e+00 2.16135648e+02 4.81778840e-02 1.61711392e+02 -1.77277113e+00 -4.41830215e+00 1.02408008e+02 -6.2707 -0.0021 -0.0013 -0.0010 2.0783 6.9227 23.1921 30.7791 49.7165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1234 30.6015 49.6600 77.5326 98.9873 103.8534 140.6849 155.7344 179.2787 183.7574 191.3639 209.0918 234.9154 253.8021 276.8740 289.4675 323.3400 364.8271 373.8534 389.9100 401.9229 457.1178 468.4106 513.7392 531.5366 568.7067 611.7951 642.5887 672.0689 690.2601 734.0022 738.7081 761.2493 820.8546 836.2026 844.3250 898.6599 921.6165 926.3932 958.9985 978.3972 1003.1447 1036.0624 1065.9314 1070.8023 1106.5771 1137.1448 1139.3943 1152.3634 1180.5543 1205.6618 1237.3889 1252.3533 1257.9576 1346.6646 1351.5869 1375.9998 1385.4854 1404.7540 1407.5050 1426.2344 1453.4121 1454.5255 1464.2484 1469.7468 1565.1709 1598.3209 2944.8799 2992.3231 3037.7611 3047.0087 3106.3212 3137.9680 3141.0361 3156.0594 3159.5708 3180.8552 3342.2081 5.9551 8.8734 4.8101 6.2847 8.5227 4.0505 4.3611 4.3096 3.6545 1.8281 4.2950 7.6433 5.1062 4.0460 2.9630 7.7906 5.4712 5.4762 4.7274 9.3396 5.2164 3.3684 4.1530 4.9292 4.3120 4.8763 6.4691 7.8017 1.1655 6.1020 5.5887 6.1623 11.9264 6.7146 2.1181 1.5648 2.7528 2.8598 1.5775 8.1608 1.3396 1.9805 2.9978 1.9509 5.4878 1.2493 1.4388 1.2376 1.3056 1.1489 9.0779 1.7338 1.9953 1.3696 1.2847 5.3806 5.0125 1.1073 1.1661 5.3704 1.5043 1.0944 1.0754 1.5149 1.2671 8.2921 7.0365 1.0682 1.0321 1.0667 1.0824 1.1010 1.1099 1.1055 1.0898 1.0922 1.0963 1.0662 0.0019 0.0049 0.0070 0.0223 0.0492 0.0257 0.0509 0.0616 0.0692 0.0364 0.0927 0.1969 0.1660 0.1536 0.1338 0.3846 0.3370 0.4294 0.3893 0.8366 0.4965 0.4147 0.5369 0.7665 0.7178 0.9292 1.4266 1.8980 0.3102 1.7130 1.7740 1.9813 4.0721 2.6657 0.8726 0.6572 1.3098 1.4311 0.7976 4.4220 0.7555 1.1742 1.8959 1.3060 3.7074 0.9013 1.0962 0.9466 1.0215 0.9434 7.7748 1.5640 1.8438 1.2769 1.3727 5.7912 5.5916 1.2523 1.3558 6.2684 1.8029 1.3621 1.3405 1.9137 1.6127 11.9685 10.5910 5.4579 5.4447 5.7994 5.9211 6.2594 6.4389 6.4260 6.3958 6.4241 6.5355 7.0170 1.5980 0.3645 0.4325 5.4581 2.5954 6.8398 6.0203 5.2873 4.8501 4.7315 0.3681 4.0151 8.5521 0.9608 3.9311 13.1528 3.4510 29.7993 15.8401 19.5797 5.8882 6.1169 13.2560 11.6885 24.6898 50.3367 0.8447 15.4803 135.7482 1.4472 0.8987 11.8176 60.4404 5.6723 23.3248 32.3054 54.8321 92.5673 20.3472 37.0287 1.8802 52.7658 75.8474 61.5224 1.4502 1.6572 27.3390 3.1795 11.3034 39.5359 190.5081 40.3082 162.8575 31.6889 1.6046 62.7483 27.8137 16.6313 107.8563 47.6656 28.4191 37.3306 7.2195 110.0944 4.1006 39.2335 71.1045 53.9603 33.0532 8.0114 11.0338 14.1528 1.5714 16.8962 2.9984 14.8363 2.0481 96.9368 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.02 0.07 -0.01 -0.01 0.16 -0.01 -0.03 -0.01 -0.05 -0.06 -0.13 0.29 -0.07 -0.20 -0.04 0.00 0.18 -0.01 0.05 0.03 -0.03 0.01 0.08 -0.03 0.01 0.03 -0.03 0.10 0.06 -0.03 0.01 0.07 -0.03 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