Gaussian 09 GINC-KIMIK2064 CBGUSER 000193658 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.18699999999984 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14021.inp" -scrdir="/scratch/" chk=000193658.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193658 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 17 8 16 10 16 11 30 11 16 7 25 26 8 11 18 19 20 10 12 13 21 22 14 23 15 24 17 27 17 28 29 1.8147 1.7981 1.4714 1.3514 1.3803 0.9938 1.2015 1.1977 1.4919 1.0195 1.0155 1.5275 1.5319 1.127 1.106 1.1191 1.5 1.402 1.4033 1.1069 1.1062 1.398 1.0889 1.3966 1.0939 1.3984 1.0887 1.3992 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 10 11 7 7 25 6 6 6 8 8 11 1 1 1 7 7 19 10 10 12 2 2 2 9 9 21 3 3 4 9 9 14 9 9 15 12 12 17 13 13 17 1 1 2 14 14 15 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 16 30 25 26 26 8 11 18 11 18 18 7 19 20 19 20 20 12 13 13 9 21 22 21 22 22 4 7 7 14 23 23 15 24 24 17 27 27 17 28 28 2 5 5 15 29 29 100.6437 117.9459 112.8511 110.4697 110.9588 107.9745 109.4421 106.1172 113.1421 110.0358 110.4276 107.5521 107.1892 109.2608 111.1034 112.1062 111.1485 106.0727 120.2237 119.8891 119.8871 109.8214 100.445 108.7512 113.8904 113.0441 110.0759 120.3778 107.985 131.6245 119.9219 120.231 119.8463 119.9637 119.7831 120.2487 120.1317 119.8585 120.0095 120.1094 119.8457 120.0448 104.1716 127.3648 128.4334 119.9833 120.0175 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 16 16 16 10 10 30 30 25 25 25 26 26 26 6 6 6 11 11 11 18 18 18 6 6 8 8 18 18 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 23 23 9 9 24 24 12 12 27 27 13 13 28 28 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 16 16 10 10 10 16 16 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 7 19 20 2 5 9 21 22 1 5 4 7 8 11 18 8 11 18 1 19 20 1 19 20 1 19 20 3 4 3 4 3 4 2 21 22 2 21 22 14 23 14 23 15 24 15 24 17 27 17 27 17 28 17 28 15 29 15 29 14 29 14 29 -118.5723 119.7345 3.0415 165.0922 -16.7851 -83.4016 156.3206 40.7772 177.7261 -0.3691 2.1945 -178.9599 177.1396 -64.1627 53.5401 57.423 176.1206 -66.1766 173.6648 -66.445 52.0794 57.4282 177.3184 -64.1573 -61.1505 58.7397 177.2641 71.7832 -109.5491 -169.9115 8.7562 -49.5804 129.0873 -96.4363 15.3053 141.9182 83.694 -164.5644 -37.9515 -179.2564 1.0651 0.6133 -179.0652 179.3436 -1.4332 -0.5266 178.6967 -0.2611 179.914 179.4187 -0.4062 0.0868 179.9744 -179.1327 0.7548 -0.1792 179.9885 179.6453 -0.1869 0.2666 -179.9012 -179.6208 0.2115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7491 LenP2D= 23805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.00D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00155 0.00355 0.00422 0.00793 0.00934 0.01547 0.01934 0.02017 0.02087 0.02092 0.02093 0.02104 0.02105 0.02111 0.02118 0.02127 0.02213 0.02682 0.04214 0.04973 0.05039 0.05281 0.05619 0.06581 0.06927 0.07163 0.09745 0.11450 0.11885 0.13599 0.14020 0.15087 0.15978 0.15998 0.16001 0.16001 0.16002 0.16059 0.16215 0.16916 0.18713 0.20717 0.21896 0.22001 0.22140 0.23246 0.23629 0.24745 0.25033 0.25099 0.25430 0.25690 0.26280 0.27905 0.28839 0.30538 0.30949 0.31902 0.32635 0.32819 0.33004 0.33025 0.33523 0.34329 0.34853 0.34941 0.34953 0.34968 0.35076 0.39104 0.41695 0.41772 0.44322 0.45076 0.45260 0.45799 0.45857 0.46847 0.48769 0.49214 0.55959 0.94059 1.07504 RFO step: Lambda=-2.00352468D-08. 1 2 0.00135994 0.00000081 0.00000044 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 A48 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 3.57473 3.48651 2.87266 2.61389 2.66008 1.88068 2.35113 2.35490 2.78750 1.93466 1.93386 2.91436 2.89556 2.11625 2.08240 2.08280 2.85443 2.68061 2.68175 2.08004 2.08440 2.66866 2.07290 2.66886 2.07039 2.67353 2.07047 2.67344 2.07041 2.07097 1.71630 2.01975 1.90795 1.98924 1.99052 1.98229 1.90313 1.89638 1.98140 1.94548 1.89906 1.83852 1.95062 1.86416 1.86789 1.91651 1.95051 1.91149 2.09991 2.10247 2.08079 1.95010 1.77678 1.87480 1.96130 1.95855 1.93257 2.13117 1.91778 2.23411 2.10333 2.08606 2.09379 2.09966 2.08098 2.10242 2.09369 2.09430 2.09519 2.09705 2.09156 2.09458 1.87258 2.20608 2.20441 2.09184 2.09529 2.09605 -2.10506 2.08171 0.03569 3.01708 -0.14010 -1.51065 2.67592 0.64450 3.09048 -0.03555 0.01364 3.13911 -2.87097 -0.74729 1.29195 1.09664 -3.06286 -1.02362 -2.88293 -0.81748 1.30736 1.30663 -2.91110 -0.78626 -0.71335 1.35210 -2.80624 0.88674 -2.27219 2.98434 -0.17459 -1.24203 1.88222 -1.51439 0.47032 2.66178 1.63230 -2.66618 -0.47472 -3.13972 0.00669 -0.00315 -3.13993 3.13777 -0.02069 0.00121 3.12594 0.00386 3.14155 3.14061 -0.00489 0.00001 -3.14150 -3.12451 0.01717 -0.00260 3.13811 -3.14028 0.00043 0.00068 -3.14003 -3.14100 0.00147 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00006 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00010 0.00002 0.00002 0.00001 0.00014 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00013 -0.00003 0.00006 -0.00010 0.00004 0.00006 0.00004 -0.00003 -0.00001 -0.00010 -0.00003 0.00002 0.00006 -0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00010 -0.00003 -0.00005 -0.00006 0.00002 0.00003 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00003 -0.00033 -0.00015 -0.00020 -0.00016 -0.00016 0.00010 -0.00008 -0.00001 -0.00015 0.00033 0.00035 0.00029 0.00045 0.00048 0.00042 0.00009 0.00008 0.00002 0.00001 0.00000 -0.00007 0.00015 0.00014 0.00008 0.00020 0.00005 0.00027 0.00012 0.00018 0.00003 -0.00109 -0.00110 -0.00110 -0.00095 -0.00097 -0.00097 0.00015 0.00012 0.00002 -0.00001 -0.00015 -0.00015 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00005 0.00000 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00006 0.00004 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00006 0.00000 0.00008 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00004 -0.00005 0.00004 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00009 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00032 0.00026 0.00025 -0.00013 -0.00017 0.00000 0.00003 0.00004 -0.00006 -0.00002 -0.00003 0.00002 0.00007 0.00009 0.00010 0.00019 0.00021 0.00022 -0.00001 0.00006 0.00007 -0.00010 -0.00003 -0.00001 -0.00003 0.00004 0.00005 -0.00033 -0.00028 -0.00029 -0.00024 -0.00036 -0.00030 -0.00038 -0.00038 -0.00041 -0.00037 -0.00038 -0.00040 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00005 0.00005 -0.00002 0.00000 -0.00006 0.00007 -0.00005 0.00003 0.00003 0.00001 0.00015 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00015 -0.00004 0.00002 -0.00016 0.00003 0.00015 0.00004 -0.00005 -0.00004 -0.00013 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00008 -0.00001 0.00012 -0.00003 -0.00006 -0.00010 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00024 0.00022 0.00023 -0.00046 -0.00032 -0.00021 -0.00013 -0.00011 0.00004 -0.00010 -0.00004 -0.00013 0.00039 0.00044 0.00040 0.00064 0.00069 0.00064 0.00008 0.00014 0.00009 -0.00009 -0.00003 -0.00008 0.00012 0.00018 0.00013 -0.00013 -0.00023 -0.00003 -0.00013 -0.00018 -0.00028 -0.00146 -0.00149 -0.00151 -0.00132 -0.00134 -0.00137 0.00016 0.00014 0.00002 0.00001 -0.00014 -0.00012 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00000 3.57467 3.48645 2.87271 2.61394 2.66006 1.88068 2.35107 2.35498 2.78745 1.93469 1.93389 2.91437 2.89572 2.11627 2.08241 2.08279 2.85441 2.68061 2.68177 2.08004 2.08440 2.66866 2.07290 2.66884 2.07039 2.67352 2.07046 2.67344 2.07042 2.07097 1.71631 2.01973 1.90810 1.98921 1.99055 1.98214 1.90316 1.89653 1.98144 1.94543 1.89902 1.83839 1.95058 1.86422 1.86790 1.91651 1.95051 1.91145 2.09985 2.10254 2.08078 1.95022 1.77675 1.87474 1.96120 1.95859 1.93259 2.13118 1.91779 2.23409 2.10335 2.08605 2.09377 2.09965 2.08095 2.10246 2.09368 2.09430 2.09521 2.09707 2.09154 2.09457 1.87260 2.20608 2.20439 2.09184 2.09530 2.09605 -2.10482 2.08193 0.03592 3.01662 -0.14042 -1.51086 2.67579 0.64438 3.09052 -0.03564 0.01360 3.13898 -2.87058 -0.74685 1.29234 1.09728 -3.06217 -1.02298 -2.88285 -0.81734 1.30746 1.30654 -2.91113 -0.78634 -0.71323 1.35229 -2.80611 0.88660 -2.27242 2.98431 -0.17471 -1.24222 1.88195 -1.51585 0.46884 2.66027 1.63098 -2.66752 -0.47609 -3.13955 0.00684 -0.00313 -3.13992 3.13763 -0.02081 0.00122 3.12596 0.00384 3.14154 3.14061 -0.00487 -0.00001 -3.14148 -3.12455 0.01717 -0.00260 3.13809 -3.14030 0.00039 0.00070 -3.13999 -3.14102 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.005593 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145798e-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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 17 8 16 10 16 11 30 11 16 7 25 26 8 11 18 19 20 10 12 13 21 22 14 23 15 24 17 27 17 28 29 1.8917 1.845 1.5201 1.3832 1.4077 0.9952 1.2442 1.2462 1.4751 1.0238 1.0234 1.5422 1.5323 1.1199 1.102 1.1022 1.5105 1.4185 1.4191 1.1007 1.103 1.4122 1.0969 1.4123 1.0956 1.4148 1.0956 1.4147 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 10 11 7 7 25 6 6 6 8 8 11 1 1 1 7 7 19 10 10 12 2 2 2 9 9 21 3 3 4 9 9 14 9 9 15 12 12 17 13 13 17 1 1 2 14 14 15 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 16 30 25 26 26 8 11 18 11 18 18 7 19 20 19 20 20 12 13 13 9 21 22 21 22 22 4 7 7 14 23 23 15 24 24 17 27 27 17 28 28 2 5 5 15 29 29 98.3365 115.7233 109.3175 113.9751 114.0485 113.5771 109.0415 108.6546 113.5261 111.4676 108.808 105.3397 111.7621 106.8085 107.0224 109.808 111.7557 109.5204 120.3161 120.4625 119.2207 111.7324 101.8023 107.4181 112.3741 112.2168 110.7284 122.1071 109.8804 128.0049 120.5118 119.5224 119.9652 120.3017 119.2315 120.4596 119.9596 119.9944 120.0456 120.1519 119.8374 120.0107 107.2907 126.3992 126.3035 119.8539 120.0514 120.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 8 8 16 16 16 10 10 30 30 25 25 25 26 26 26 6 6 6 11 11 11 18 18 18 6 6 8 8 18 18 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 23 23 9 9 24 24 12 12 27 27 13 13 28 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 16 16 10 10 10 16 16 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 7 19 20 2 5 9 21 22 1 5 4 7 8 11 18 8 11 18 1 19 20 1 19 20 1 19 20 3 4 3 4 3 4 2 21 22 2 21 22 14 23 14 23 15 24 15 24 17 27 17 27 17 28 17 28 15 29 15 29 14 29 14 -120.6112 119.2731 2.0451 172.866 -8.027 -86.5539 153.3191 36.9269 177.0715 -2.0366 0.7813 179.8575 -164.4946 -42.8167 74.0231 62.833 -175.4891 -58.6494 -165.1798 -46.838 74.9064 74.8645 -166.7936 -45.0492 -40.8719 77.4699 -160.7857 50.8064 -130.1867 170.9901 -10.003 -71.1634 107.8435 -86.7679 26.9474 152.5088 93.5239 -152.7609 -27.1994 -179.8925 0.3836 -0.1807 -179.9046 179.781 -1.1855 0.0696 179.1031 0.2213 179.9973 179.9439 -0.28 0.0005 -179.9947 -179.0211 0.9838 -0.1491 179.8004 -179.925 0.0245 0.0389 -179.9106 -179.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.499859 0.000000 4.162345 5.502835 0.000000 3.016437 3.635493 2.241918 0.000000 2.698455 2.296226 5.386540 3.360937 0.000000 4.048271 6.013421 2.868636 3.354483 4.935391 0.000000 2.695343 4.760913 2.357511 2.497069 4.123639 1.491908 0.000000 1.814688 3.935193 3.694689 2.908570 3.002785 2.465010 1.527537 0.000000 4.597534 2.431377 7.842339 5.801675 3.326526 8.040749 6.936703 5.842407 0.000000 3.926009 1.471368 6.599313 4.546252 2.808752 7.166937 6.029843 5.182956 1.499973 0.000000 3.015215 4.369507 1.380340 1.201467 4.026329 2.416899 1.531899 2.506692 6.641168 5.482429 0.000000 5.446688 3.327866 8.821532 6.900462 4.637328 9.168961 7.965852 6.890369 1.402033 2.516512 7.692107 0.000000 4.900997 3.210344 8.248705 6.156614 3.102731 7.981793 7.059225 5.799634 1.403250 2.513326 6.945277 2.428063 0.000000 6.411154 4.540302 10.031794 8.109469 5.520779 10.126299 8.973008 7.768148 2.423983 3.799547 8.850556 1.398043 2.798666 0.000000 5.953720 4.453695 9.531396 7.486651 4.314660 9.066115 8.178815 6.819730 2.424337 3.796676 8.209584 2.799454 1.396642 2.422579 0.000000 1.798142 1.351355 4.954598 3.053566 1.197664 4.919370 3.803976 2.780610 3.139817 2.419650 3.657634 4.262872 3.366504 5.286674 4.594697 0.000000 6.634670 5.000774 10.352962 8.366936 5.390351 10.082032 9.070319 7.739123 2.799404 4.299330 9.081719 2.423407 2.422584 1.398413 1.399176 5.425693 0.000000 2.896846 5.149899 2.515870 3.210326 4.909175 2.194885 1.126997 2.192077 7.414326 6.527578 2.158272 8.303107 7.657179 9.306028 8.733955 4.371731 9.503162 0.000000 2.416716 4.665209 4.533464 4.005227 3.673824 2.798627 2.197326 1.106020 6.367670 5.919953 3.487343 7.342655 6.194289 8.071844 7.043975 3.514526 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AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614235 0.000000 4.701424 6.291903 0.000000 3.352934 4.227997 2.321879 0.000000 2.772278 2.346758 5.448551 3.356613 0.000000 4.146289 6.361125 2.744353 3.515157 5.086961 0.000000 2.849568 5.052608 2.407544 2.498685 4.134662 1.475082 0.000000 1.891664 4.068874 3.767967 2.906026 2.993934 2.457367 1.542211 0.000000 4.773731 2.508559 8.488689 6.279624 3.401840 8.292231 7.167621 5.933507 0.000000 4.063574 1.520145 7.325526 5.085307 2.804990 7.525305 6.294858 5.283992 1.510499 0.000000 3.417000 4.975188 1.407651 1.244163 4.072661 2.443281 1.532267 2.540848 7.130018 6.030288 0.000000 5.542037 3.328550 9.577488 7.432691 4.685316 9.348912 8.169876 6.925028 1.418518 2.541045 8.227285 0.000000 5.202920 3.391534 8.724648 6.538472 3.306614 8.241464 7.309531 5.969605 1.419119 2.543420 7.347478 2.447761 0.000000 6.539695 4.579223 10.730128 8.609969 5.621941 10.245417 9.161942 7.808550 2.457767 3.840774 9.350060 1.412194 2.828378 0.000000 6.255360 4.624758 9.976459 7.850767 4.536573 9.246452 8.404215 6.975607 2.455801 3.840906 8.586170 2.824247 1.412300 2.448610 0.000000 1.844980 1.383210 5.374311 3.354649 1.246162 5.134600 3.937603 2.827432 3.239246 2.459542 3.985781 4.296332 3.601774 5.366049 4.827600 0.000000 6.856445 5.113696 10.912750 8.795787 5.562365 10.200925 9.269655 7.833216 2.838928 4.349419 9.512357 2.447727 2.450145 1.414773 1.414723 5.589607 0.000000 2.859652 5.224444 2.705310 3.083529 4.786886 2.179162 1.119872 2.178564 7.506495 6.597965 2.123636 8.368042 7.817540 9.391902 8.905569 4.311751 9.638467 0.000000 2.449143 4.734887 4.553653 3.984964 3.677614 2.605066 2.178191 1.101961 6.389320 5.957350 3.481292 7.286754 6.315459 8.018387 7.147860 3.531000 7.957700 2.627737 0.000000 2.452320 3.968565 3.994073 2.741325 2.303575 2.857151 2.203006 1.102169 5.542191 4.933437 2.706720 6.682854 5.392419 7.538629 6.422535 2.599467 7.426518 3.092793 1.800210 0.000000 4.633272 2.051066 7.732458 5.542625 3.775545 8.211064 6.894759 6.027892 2.181498 1.100710 6.520734 2.704093 3.429747 4.096250 4.606375 3.258073 4.873816 7.074194 6.751691 5.783416 0.000000 4.336354 2.128692 6.946998 4.634997 2.471022 7.283120 6.141409 5.220280 2.181331 1.103017 5.692026 3.427712 2.706253 4.607426 4.097347 2.563100 4.874861 6.594997 5.987558 4.683837 1.813186 0.000000 5.631935 3.370697 9.641423 7.552068 5.173712 9.612390 8.336648 7.207636 2.179207 2.743851 8.343196 1.096930 3.441160 2.178301 3.921175 4.566967 3.441785 8.406972 7.624968 7.089148 2.491376 3.753068 0.000000 5.011091 3.469577 8.067743 5.894655 2.672660 7.591830 6.759507 5.471210 2.175494 2.741935 6.718813 3.437787 1.095601 3.923868 2.182590 3.321587 3.445560 7.393813 5.875721 4.741043 3.752264 2.492498 4.342024 0.000000 4.945809 7.081687 2.322944 3.739465 5.840632 1.023776 2.109799 3.370583 9.089046 8.220382 2.580782 10.171799 9.073067 11.124373 10.129929 5.901204 11.107401 2.620552 3.617162 3.707476 8.846198 7.914810 10.394625 8.385888 0.000000 4.397110 6.783277 3.685415 4.420116 5.563888 1.023353 2.110311 2.737110 8.641238 8.005841 3.370605 9.622854 8.548638 10.426774 9.445120 5.557740 10.347267 2.529953 2.454738 3.279810 8.726363 7.858284 9.908023 7.957200 1.712740 0.000000 7.290402 5.378799 11.599356 9.517409 6.626715 11.118740 10.003184 8.665655 3.449102 4.717214 10.231018 2.177550 3.924020 1.095644 3.442150 6.262730 2.180422 10.149183 8.835147 8.478552 4.796951 5.559276 2.507815 5.019504 12.004425 11.262054 0.000000 6.832309 5.447417 10.335724 8.269694 4.932724 9.435865 8.741667 7.294866 3.446821 4.717734 8.963146 3.919862 2.175934 3.441896 1.095616 5.428748 2.179980 9.337642 7.389187 6.648863 5.558730 4.798547 5.016789 2.512867 10.322806 9.600833 4.348229 0.000000 7.790011 6.175091 11.898096 9.814587 6.536950 11.045841 10.177861 8.705077 3.934840 5.445329 10.493368 3.441007 3.443050 2.180707 2.181128 6.600893 1.095913 10.551639 8.737110 8.301032 5.949643 5.950747 4.347328 4.351848 11.976480 11.131024 2.512157 2.512234 0.000000 5.272573 6.513602 0.995212 2.400927 5.720429 3.668772 3.280742 4.501252 8.660767 7.407199 1.974533 9.778436 8.932135 10.984350 10.238177 5.700476 11.194171 3.588508 5.379890 4.579070 7.735955 6.938146 9.813481 8.249349 3.211372 4.640632 11.865106 10.614066 12.208441 0.000000 1.1680076 0.1550790 0.1518817 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7371 LenP2D= 23331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.12D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1179.23417142675 -1179.04877853678 0.185392889963 -1179.46822022113 -0.419441684345 -1179.45835033453 0.009869886599 -1179.56625324237 -0.107902907842 -1179.60864465717 -0.042391414794 -1179.60942168720 -0.000777030032 -1179.60958775779 -0.000166070596 -1179.60961269725 -0.000024939460 -1179.60969289337 -0.000080196119 -1179.60968990158 0.000002991790 -1179.60969352545 -0.000003623868 -1179.60969352139 0.000000004064 -1179.60969358368 -0.000000062289 -1179.60969358628 -0.000000002608 -1179.60969358643 -0.000000000147 -1179.60969358644 -0.000000000013 -1179.60969358643 0.000000000012 -1179.60969359 18 1.175936107588e+03 -5.372434740881e+03 1.718133982655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36462815e-01 -3.17957241e-01 -2.30448291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004602179 -0.025619652 -0.018878213 -0.001062784 -0.019551051 0.004017736 -0.028560427 -0.007732564 0.001794828 0.060252074 0.014100689 0.034546730 0.013826058 0.073823709 0.012633473 0.001338729 -0.007590522 0.001679713 -0.005091701 0.007830410 -0.001162887 -0.006201719 0.024446333 -0.004573970 -0.003552350 -0.001889428 0.010656320 0.003831498 -0.004724358 0.011889353 -0.044523706 -0.010429895 -0.028706029 0.000224031 -0.005646482 0.001693300 -0.004540933 0.010540266 0.001738657 0.006051525 -0.008667536 -0.002450180 0.001025975 0.008813383 -0.004377803 -0.018694367 -0.050849159 -0.013325629 0.008333233 0.001774942 -0.006257731 0.004812681 0.004655267 0.004018941 -0.002524524 -0.002429394 0.001376680 -0.002019631 -0.010484058 0.000630258 0.005800227 0.004698951 0.000240495 0.000645386 -0.000072323 -0.001132411 -0.001241853 -0.004239511 0.002802003 0.000031060 0.000153674 0.001092298 -0.006876121 -0.000743504 0.008208961 0.002311376 0.006844968 -0.011856149 0.003237585 -0.003512235 -0.001030518 0.000831974 0.004087230 -0.001710834 0.004049719 0.000651085 -0.002809825 0.003684804 0.001760767 -0.000747569 0.073823709 0.015436602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.63131527775 -1179.63135591192 -0.000040634168 -1179.63135563380 0.000000278115 -1179.63135608916 -0.000000455356 -1179.63135615084 -0.000000061680 -1179.63135616732 -0.000000016481 -1179.63135616761 -0.000000000290 -1179.63135616765 -0.000000000047 -1179.63135616766 -0.000000000005 -1179.63135617 9 1.174920013544e+03 -5.296116872157e+03 1.680645069462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097060 -18.820783 -18.810637 -18.778117 -18.768666 -13.989959 -10.046397 -10.041005 -9.966020 -9.961494 -9.931889 -9.920236 -9.911911 -9.911744 -9.910890 -9.909605 -9.908085 -7.698218 -5.721322 -5.716210 -5.707875 -1.026738 -1.011680 -0.948011 -0.938245 -0.827019 -0.782586 -0.734911 -0.708948 -0.678289 -0.669468 -0.638561 -0.606018 -0.551829 -0.545863 -0.531830 -0.500323 -0.475640 -0.464033 -0.456620 -0.442906 -0.430777 -0.423277 -0.415956 -0.410850 -0.402396 -0.396149 -0.381921 -0.376641 -0.375171 -0.362936 -0.360417 -0.350761 -0.339063 -0.329903 -0.315105 -0.310648 -0.300941 -0.295300 -0.286698 -0.260830 -0.245524 -0.239950 -0.229943 -0.227597 -0.213051 -0.193503 -0.063285 -0.054742 -0.041340 -0.035805 -0.003778 0.011598 0.028043 0.067453 0.083379 0.094218 0.100340 0.110140 0.116427 0.118311 0.125881 0.129397 0.136246 0.143589 0.150768 0.158480 0.159141 0.174404 0.179579 0.182884 0.192077 0.204709 0.214932 0.221522 0.229282 0.234792 0.245429 0.263277 0.275439 0.280495 0.283181 0.297775 0.303901 0.311942 0.319355 0.337157 0.342668 0.349048 0.362902 0.363040 0.368303 0.370912 0.376606 0.385402 0.389040 0.394917 0.401415 0.405763 0.415796 0.425442 0.438189 0.442483 0.465488 0.470174 0.477116 0.482837 0.486869 0.494321 0.516585 0.524595 0.540733 0.574420 0.586645 0.601389 0.606779 0.613820 0.622839 0.629068 0.649564 0.655126 0.666320 0.674114 0.686336 0.710868 0.731154 0.763565 0.771508 0.782643 0.808392 0.818158 0.840137 0.848614 0.864949 0.887876 0.904132 0.909408 0.924894 0.931598 0.951784 0.963102 0.978172 0.981783 1.002739 1.007617 1.031306 1.082266 1.091459 1.105486 1.125587 1.143262 1.175890 1.190965 1.250631 1.260526 1.295813 1.312042 1.414817 1.480781 1.568551 1.658871 1.689517 1.726984 5.128376 5.141953 5.216584 7.423970 22.294365 22.360645 22.367631 22.515618 22.536793 22.548910 22.589531 22.624883 22.649449 22.667302 22.770981 31.459098 41.440255 41.502007 41.522206 41.528221 191.671913 121.096036 29.116253 29.115790 29.116777 29.116908 22.049457 15.957455 15.957856 15.959273 15.957930 15.956304 15.955471 15.956325 15.954979 15.956049 15.955892 15.954884 18.392498 17.452711 17.460875 17.472387 2.511122 2.508366 2.858067 2.818076 1.759672 1.503161 1.881928 1.614604 1.608389 1.884228 1.712279 1.809148 1.468577 1.711051 1.672205 1.739719 1.248115 1.097005 1.444232 1.770716 1.655281 1.508166 1.865234 2.159698 1.684183 1.485352 1.598020 1.337184 1.452626 1.512125 1.535837 1.773032 1.816706 1.177664 1.498022 1.750376 1.565974 1.887808 2.401192 2.301629 2.411791 2.228057 1.155636 1.463700 2.025881 1.676066 2.283464 1.606578 1.393989 2.378772 2.092428 2.482552 1.600826 2.048651 1.430312 1.287005 1.367686 1.544825 1.605658 2.212618 1.441024 1.201509 1.220124 1.426672 1.312803 1.311972 1.427693 1.581491 1.510255 1.439451 2.161848 1.752259 1.443199 1.119316 1.320259 1.907290 1.534630 1.367305 1.290440 1.206052 1.434651 1.533684 1.619361 1.601750 1.408722 1.626028 2.126011 1.613543 1.735201 1.760178 1.861891 1.799917 1.887127 1.775469 1.872180 1.590660 1.908769 1.906357 1.908390 2.088415 1.833422 2.120722 2.241920 2.264752 2.565859 2.951935 1.972874 2.118224 2.224145 2.556974 2.332736 2.474293 2.433060 2.329058 2.225031 2.624466 2.820706 2.167702 2.529062 2.122749 2.445872 2.556151 2.388647 2.421404 2.737303 2.640216 2.662642 2.790338 2.532169 2.818066 2.853973 2.758841 2.908760 2.922298 2.944815 2.898088 2.823004 2.945966 2.961005 2.821208 2.990525 2.990222 2.920187 2.991567 3.013161 2.824172 2.753568 2.701065 2.767345 2.707578 2.615939 2.810986 3.168391 2.822163 2.811216 2.697637 3.245273 2.918718 4.785490 5.183688 5.112549 5.214981 13.871686 13.853708 13.881932 29.749291 57.409137 57.397480 57.406862 57.409602 57.403177 57.406518 57.398140 57.379971 57.386900 57.395310 57.381203 80.072965 105.854887 105.846577 105.845942 105.841005 495.228214 1.174920013544D+03 PT3668.900S 2017-10-22T07:23:58.000+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 30 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.235671 -0.208233 -0.432755 -0.180990 -0.172870 -0.568702 -0.159018 -0.752442 0.479619 -0.512530 0.229757 -0.405056 -0.354607 -0.226227 -0.240219 0.031758 -0.235743 0.248808 0.274348 0.319982 0.228408 0.243605 0.239530 0.278215 0.289574 0.273439 0.231264 0.233146 0.233682 0.378585 0.00000 -13.98996 -10.04640 -10.04101 -9.96602 -9.96149 -9.93189 -9.92024 -9.91191 -9.91174 -9.91089 -9.90961 -9.90808 -7.69822 -5.72132 -5.71621 -5.70788 -1.02674 -1.01168 -0.94801 -0.93824 -0.82702 -0.78259 -0.73491 -0.70895 -0.67829 -0.66947 -0.63856 -0.60602 -0.55183 -0.54586 -0.53183 -0.50032 -0.47564 -0.46403 -0.45662 -0.44291 -0.43078 -0.42328 -0.41596 -0.41085 -0.40240 -0.39615 -0.38192 -0.37664 -0.37517 -0.36294 -0.36042 -0.35076 -0.33906 -0.32990 -0.31510 -0.31065 -0.30094 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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 29 H 1S 2S 30 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97844 1.00733 1.08692 0.85642 1.79397 1.79656 1.80409 0.21138 0.21122 0.20996 0.64387 0.67494 0.77167 0.47447 0.56260 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AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000193658 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14927.inp" -scrdir="/scratch/" chk=000193658-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 000193658 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000054 0.121872 0.031482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.9204412700 204 472 204 67 67 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614235 0.000000 4.701424 6.291904 0.000000 3.352934 4.227997 2.321879 0.000000 2.772278 2.346758 5.448551 3.356613 0.000000 4.146289 6.361125 2.744353 3.515156 5.086961 0.000000 2.849568 5.052608 2.407544 2.498684 4.134662 1.475081 0.000000 1.891663 4.068874 3.767966 2.906025 2.993934 2.457366 1.542210 0.000000 4.773731 2.508558 8.488689 6.279623 3.401840 8.292230 7.167620 5.933506 0.000000 4.063574 1.520145 7.325526 5.085307 2.804991 7.525305 6.294858 5.283992 1.510499 0.000000 3.417000 4.975188 1.407651 1.244163 4.072661 2.443281 1.532268 2.540848 7.130018 6.030289 0.000000 5.542037 3.328549 9.577487 7.432690 4.685316 9.348911 8.169875 6.925028 1.418518 2.541045 8.227285 0.000000 5.202920 3.391533 8.724648 6.538471 3.306614 8.241463 7.309531 5.969605 1.419119 2.543420 7.347478 2.447760 0.000000 6.539695 4.579223 10.730128 8.609969 5.621941 10.245417 9.161942 7.808551 2.457768 3.840774 9.350060 1.412194 2.828379 0.000000 6.255360 4.624758 9.976458 7.850767 4.536573 9.246451 8.404214 6.975607 2.455802 3.840906 8.586170 2.824247 1.412300 2.448611 0.000000 1.844980 1.383210 5.374311 3.354649 1.246162 5.134600 3.937603 2.827433 3.239246 2.459542 3.985781 4.296332 3.601774 5.366049 4.827599 0.000000 6.856445 5.113696 10.912750 8.795786 5.562364 10.200925 9.269654 7.833217 2.838928 4.349419 9.512357 2.447727 2.450145 1.414773 1.414724 5.589606 0.000000 2.859652 5.224445 2.705310 3.083529 4.786886 2.179162 1.119872 2.178563 7.506494 6.597966 2.123636 8.368042 7.817539 9.391903 8.905568 4.311751 9.638467 0.000000 2.449143 4.734887 4.553653 3.984964 3.677615 2.605065 2.178190 1.101962 6.389320 5.957351 3.481292 7.286754 6.315459 8.018388 7.147860 3.531001 7.957700 2.627737 0.000000 2.452320 3.968565 3.994072 2.741325 2.303575 2.857151 2.203005 1.102169 5.542191 4.933437 2.706720 6.682853 5.392419 7.538629 6.422534 2.599467 7.426518 3.092793 1.800211 0.000000 4.633272 2.051066 7.732458 5.542625 3.775545 8.211064 6.894759 6.027892 2.181497 1.100709 6.520734 2.704093 3.429746 4.096250 4.606375 3.258073 4.873815 7.074194 6.751691 5.783415 0.000000 4.336355 2.128693 6.946998 4.634997 2.471022 7.283120 6.141409 5.220280 2.181331 1.103017 5.692026 3.427711 2.706252 4.607426 4.097347 2.563100 4.874861 6.594997 5.987559 4.683837 1.813185 0.000000 5.631935 3.370696 9.641422 7.552068 5.173711 9.612389 8.336647 7.207636 2.179206 2.743850 8.343196 1.096930 3.441159 2.178301 3.921175 4.566966 3.441785 8.406972 7.624967 7.089147 2.491375 3.753067 0.000000 5.011091 3.469577 8.067743 5.894656 2.672660 7.591830 6.759507 5.471211 2.175494 2.741935 6.718814 3.437786 1.095601 3.923869 2.182589 3.321587 3.445560 7.393813 5.875722 4.741044 3.752263 2.492499 4.342024 0.000000 4.945809 7.081688 2.322945 3.739465 5.840632 1.023776 2.109799 3.370583 9.089045 8.220383 2.580782 10.171798 9.073067 11.124374 10.129929 5.901205 11.107401 2.620552 3.617162 3.707477 8.846199 7.914811 10.394625 8.385889 0.000000 4.397110 6.783277 3.685415 4.420116 5.563888 1.023353 2.110311 2.737110 8.641238 8.005841 3.370605 9.622853 8.548638 10.426774 9.445119 5.557740 10.347267 2.529953 2.454737 3.279810 8.726362 7.858284 9.908023 7.957200 1.712740 0.000000 7.290402 5.378798 11.599356 9.517409 6.626715 11.118740 10.003184 8.665655 3.449102 4.717214 10.231019 2.177550 3.924021 1.095643 3.442150 6.262730 2.180422 10.149183 8.835147 8.478552 4.796951 5.559276 2.507815 5.019504 12.004425 11.262054 0.000000 6.832309 5.447418 10.335724 8.269694 4.932725 9.435865 8.741667 7.294867 3.446822 4.717734 8.963147 3.919862 2.175935 3.441896 1.095616 5.428748 2.179980 9.337642 7.389187 6.648864 5.558730 4.798548 5.016789 2.512867 10.322806 9.600833 4.348229 0.000000 7.790011 6.175091 11.898096 9.814587 6.536950 11.045841 10.177861 8.705078 3.934840 5.445329 10.493368 3.441007 3.443051 2.180707 2.181128 6.600893 1.095913 10.551639 8.737111 8.301033 5.949643 5.950747 4.347328 4.351848 11.976480 11.131024 2.512157 2.512234 0.000000 5.272573 6.513603 0.995212 2.400927 5.720429 3.668772 3.280743 4.501251 8.660767 7.407199 1.974533 9.778435 8.932134 10.984350 10.238176 5.700477 11.194171 3.588508 5.379891 4.579069 7.735955 6.938146 9.813481 8.249349 3.211373 4.640633 11.865106 10.614066 12.208441 0.000000 C11H13NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,9,7,11,16,6,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:30SOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;;s2s9;s3s4s7;s9;s9;s12;s13;s1s2s5;s14s15;s7;s8;s8;s10;s10;s12;s13;s6;s6;s14;s15;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1680075 0.1550790 0.1518817 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= 8778 NPrTT= 44351 LenC2= 7371 LenP2D= 23331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.12D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1179.24571768713 -1178.87707110313 0.368646584001 -1179.45336798996 -0.576296886835 -1179.44140049824 0.011967491725 -1179.58061301994 -0.139212521701 -1179.62837723239 -0.047764212448 -1179.63084124356 -0.002464011174 -1179.63110196764 -0.000260724075 -1179.63121570214 -0.000113734499 -1179.63121857894 -0.000002876803 -1179.63136932500 -0.000150746057 -1179.63136884328 0.000000481718 -1179.63136967104 -0.000000827766 -1179.63136975588 -0.000000084839 -1179.63136981905 -0.000000063168 -1179.63136982026 -0.000000001212 -1179.63136982034 -0.000000000073 -1179.63136982038 -0.000000000040 -1179.63136982035 0.000000000030 -1179.63136982 19 1.174919900889e+03 -5.296116951854e+03 1.680645239875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941007. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 2.97D+02 7.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 1.33D+02 3.64D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 6.40D-01 7.33D-02. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 3.51D-04 1.31D-03. 74 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 4.19D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 3.68D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 5.86D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.231 0.575 128.912 -6.516 -10.979 123.530 325.549 2.950 235.023 -12.761 -41.306 270.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.500S 2017-10-22T07:30:12.000+02:00 -88.09704 -18.82079 -18.81065 -18.77812 -18.76867 -13.98995 -10.04640 -10.04101 -9.96602 -9.96149 -9.93188 -9.92025 -9.91192 -9.91174 -9.91089 -9.90961 -9.90809 -7.69820 -5.72130 -5.71620 -5.70786 -1.02674 -1.01168 -0.94801 -0.93825 -0.82701 -0.78260 -0.73491 -0.70895 -0.67829 -0.66946 -0.63856 -0.60602 -0.55183 -0.54586 -0.53183 -0.50033 -0.47564 -0.46405 -0.45662 -0.44290 -0.43078 -0.42328 -0.41596 -0.41085 -0.40240 -0.39615 -0.38192 -0.37664 -0.37517 -0.36293 -0.36041 -0.35076 -0.33906 -0.32991 -0.31511 -0.31065 -0.30094 -0.29530 -0.28670 -0.26083 -0.24552 -0.23996 -0.22994 -0.22760 -0.21304 -0.19350 -0.06329 -0.05474 -0.04135 -0.03581 -0.00377 0.01160 0.02804 0.06745 0.08338 0.09420 0.10033 0.11015 0.11642 0.11831 0.12588 0.12940 0.13623 0.14359 0.15077 0.15848 0.15915 0.17441 0.17958 0.18286 0.19205 0.20471 0.21495 0.22153 0.22928 0.23480 0.24540 0.26327 0.27546 0.28050 0.28318 0.29775 0.30386 0.31188 0.31934 0.33719 0.34265 0.34904 0.36288 0.36306 0.36830 0.37092 0.37663 0.38542 0.38904 0.39487 0.40138 0.40571 0.41570 0.42545 0.43823 0.44248 0.46548 0.47017 0.47712 0.48284 0.48685 0.49430 0.51659 0.52458 0.54074 0.57444 0.58667 0.60139 0.60678 0.61382 0.62282 0.62907 0.64957 0.65518 0.66633 0.67412 0.68631 0.71085 0.73114 0.76356 0.77151 0.78266 0.80841 0.81815 0.84008 0.84860 0.86495 0.88788 0.90412 0.90940 0.92490 0.93159 0.95179 0.96310 0.97817 0.98179 1.00275 1.00761 1.03132 1.08227 1.09146 1.10549 1.12560 1.14326 1.17589 1.19097 1.25062 1.26054 1.29582 1.31203 1.41481 1.48079 1.56857 1.65886 1.68952 1.72699 5.12840 5.14198 5.21661 7.42398 22.29436 22.36064 22.36763 22.51561 22.53680 22.54891 22.58953 22.62489 22.64944 22.66730 22.77098 31.45911 41.44025 41.50200 41.52220 41.52822 191.67193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.198789 -0.226532 -0.438845 -0.203594 -0.216589 -0.626627 -0.096004 -0.694416 0.462959 -0.493329 0.215667 -0.370700 -0.361662 -0.225063 -0.227751 0.060442 -0.230494 0.245024 0.266895 0.324480 0.228077 0.245300 0.235318 0.265133 0.312953 0.279315 0.228139 0.229190 0.230204 0.383721 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 N C C C C C C C C C C C 0.198789 -0.226532 -0.055124 -0.203594 -0.216589 -0.034359 0.149019 -0.103041 0.462959 -0.019952 0.215667 -0.135382 -0.096529 0.003076 0.001439 0.060442 -0.000290 0.00000 4.46880375e-01 1.28301598e-01 2.79573602e-01 2.13231052e+02 5.74706601e-01 1.28912224e+02 -6.51640966e+00 -1.09793369e+01 1.23530396e+02 -1.8573 -0.0020 -0.0011 0.0010 5.2968 9.8837 19.8191 24.8225 35.6745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7706 23.1120 35.5785 40.2617 45.0078 62.1783 99.3475 135.1311 156.4205 192.1485 217.1782 256.1935 258.7252 273.6631 304.4678 340.5695 373.4336 403.8174 417.3651 454.9897 479.1348 494.2856 529.7992 579.3805 580.1289 617.4473 617.8013 624.8197 679.4182 702.7095 728.8622 740.4418 755.5947 764.2815 816.5214 846.6834 856.8023 920.9028 935.0692 973.5763 981.0232 990.3887 1000.3761 1008.5567 1027.3203 1041.3364 1060.0690 1091.9759 1103.3572 1168.9233 1174.0101 1190.2769 1210.9552 1223.1995 1228.9769 1255.2404 1261.2811 1306.5565 1330.7216 1339.4981 1386.3588 1386.4825 1440.0894 1443.0962 1463.1295 1485.3941 1594.9583 1615.0375 1624.7335 1630.4260 1686.1059 2858.8682 3035.9684 3044.5436 3116.4907 3120.2043 3122.9873 3130.0414 3142.1875 3153.3132 3166.5386 3474.8061 3520.1876 3608.2540 6.7526 5.8592 5.7740 9.7135 4.6453 6.2997 9.3790 8.2843 6.1579 4.5191 5.7223 5.0943 1.3906 3.1351 2.6414 2.8619 2.8540 2.8149 4.6427 7.7654 4.6842 4.2975 4.1076 3.1768 1.5978 6.6542 8.0600 1.3947 3.8307 1.8181 4.4900 5.2757 2.1789 2.8195 3.6089 5.4633 1.2930 1.8543 1.4817 1.7920 1.4078 5.4932 1.3435 3.9706 2.2238 2.7275 4.5706 1.5151 2.2742 1.1123 1.0538 1.1190 1.4880 2.6861 1.1766 1.1566 1.6944 1.3647 1.2602 1.2434 2.1644 5.5246 1.0891 2.1838 1.1339 2.3048 6.1130 6.0844 8.7534 1.1117 9.4582 1.0796 1.0580 1.0585 1.1074 1.1055 1.0886 1.0880 1.0922 1.0965 1.1016 1.0447 1.0641 1.0990 0.0016 0.0018 0.0043 0.0093 0.0055 0.0143 0.0545 0.0891 0.0888 0.0983 0.1590 0.1970 0.0548 0.1383 0.1443 0.1956 0.2345 0.2704 0.4765 0.9471 0.6336 0.6186 0.6793 0.6283 0.3168 1.4947 1.8125 0.3208 1.0418 0.5289 1.4054 1.7042 0.7329 0.9704 1.4176 2.3075 0.5593 0.9265 0.7633 1.0008 0.7983 3.1746 0.7922 2.3796 1.3828 1.7426 3.0262 1.0644 1.6312 0.8955 0.8558 0.9341 1.2856 2.3679 1.0471 1.0737 1.5882 1.3726 1.3148 1.3144 2.4510 6.2572 1.3308 2.6795 1.4302 2.9961 9.1623 9.3505 13.6142 1.7411 15.8427 5.1988 5.7456 5.7807 6.3371 6.3413 6.2557 6.2800 6.3533 6.4236 6.5079 7.4321 7.7692 8.4306 2.2106 0.4704 0.1885 0.3866 0.4618 1.2331 1.5303 0.7355 0.9757 1.4811 5.2154 9.5743 38.9081 14.5123 11.5659 2.4133 37.7726 0.0980 5.8027 7.3713 47.2571 22.3249 5.4737 16.6556 20.6310 4.1985 18.5335 323.1522 62.5267 57.6925 63.1579 29.9811 33.6381 4.5139 11.0773 26.3099 1.8429 4.6804 2.1790 2.5211 0.2594 3.2841 0.8249 133.4630 24.6109 666.0735 413.8038 7.0699 15.0751 2.2273 0.0574 0.1720 1.2631 22.0780 13.3550 3.3795 18.5696 14.9278 1.0313 13.5592 6.6609 2.3445 20.7296 9.7193 18.3509 6.5635 2.3877 0.7235 141.5004 59.2270 200.8044 52.0498 22.3440 28.7102 2.9539 2.9884 4.7900 2.0275 19.8498 27.7207 19.5599 7.4664 26.6920 8.3932 16 8 8 8 8 7 6 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