Gaussian 09 GINC-KIMIK2030 CBGUSER 000202261 EM64L-G09RevD.01 7-Nov-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 230.17959999999988 0 1 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22845.inp" -scrdir="/scratch/" chk=000202261.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202261 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 32 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 8 16 10 11 12 10 12 14 11 12 15 16 9 10 11 13 17 18 19 20 21 22 23 24 25 26 27 1.8248 1.6943 1.2088 1.2079 1.2111 1.4167 1.4302 1.4918 1.4207 1.4262 1.4921 1.1539 1.5378 1.5262 1.5214 1.5235 1.1137 1.1138 1.0972 1.0969 1.0997 1.1062 1.1055 1.1032 1.1067 1.1032 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 12 11 11 12 1 1 1 9 9 10 8 8 8 13 13 17 2 2 5 3 3 6 4 4 5 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 12 14 14 12 15 15 9 10 11 10 11 11 13 17 18 17 18 18 5 8 8 6 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.9335 125.5036 118.0899 116.3878 125.687 118.0799 116.2302 111.6582 100.3182 107.6198 109.7438 109.7792 117.3758 112.6027 109.4322 109.2897 109.5381 109.7749 105.9869 121.053 122.3713 116.5743 120.4643 122.9808 116.5365 121.7462 122.2102 116.0271 112.4589 112.5088 110.5086 107.7905 106.5814 106.6458 110.1003 110.4602 110.2259 108.8497 108.7464 108.4106 110.0065 110.2769 110.4794 108.6783 108.8661 108.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 1 1 16 16 7 7 3 3 -1 -2 184.093 estimate D2E/DX2|estimate D2E/DX2 181.8902 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 16 16 16 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 1 1 1 10 10 10 11 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 8 17 17 17 18 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 10 11 2 8 2 8 4 6 4 6 22 23 24 22 23 24 3 8 3 8 4 5 4 5 25 26 27 25 26 27 13 17 18 13 17 18 13 17 18 2 5 2 5 2 5 3 6 3 6 3 6 19 20 21 19 20 21 19 20 21 -55.3837 -171.5991 65.1566 -172.6172 7.8048 5.7464 -173.8317 -178.6506 2.7997 2.9611 -175.5887 -25.931 -146.1788 94.039 152.5819 32.3341 -87.4481 175.9532 -5.5608 -3.4129 175.0731 177.4281 -4.0294 -3.1953 175.3471 23.9198 -95.9384 144.1399 -155.5062 84.6356 -35.2862 -174.9762 62.9501 -52.7016 -64.6549 173.2714 57.6197 65.7545 -56.3193 -171.9709 47.2705 -133.1575 -70.3691 109.2029 163.4223 -17.0057 -53.5114 128.0443 68.2057 -110.2386 -165.6032 15.9525 -60.6208 61.3289 -179.5888 61.3931 -176.6572 -57.5749 177.3786 -60.6717 58.4106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6961 LenP2D= 23177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.23D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00051 0.00239 0.00374 0.00443 0.00533 0.00698 0.01051 0.01170 0.01352 0.02588 0.03780 0.03923 0.04037 0.04424 0.04783 0.05204 0.05456 0.05811 0.06118 0.06971 0.07342 0.07354 0.07471 0.07514 0.08376 0.09719 0.12179 0.15465 0.15633 0.15759 0.15949 0.15967 0.16006 0.16017 0.16050 0.16304 0.17004 0.17977 0.20627 0.22839 0.24208 0.24653 0.24898 0.25027 0.25184 0.25875 0.26071 0.27975 0.28126 0.29702 0.30033 0.32024 0.32213 0.32567 0.32989 0.33039 0.33089 0.33157 0.33279 0.33299 0.33366 0.33768 0.33844 0.34125 0.34548 0.37560 0.39444 0.39670 0.42569 0.45065 0.84622 0.99554 1.01191 1.26033 RFO step: Lambda=-1.90705250D-07. 1 2 3 0.00161481 0.00000240 0.00000000 0.00000227 0.00000029 0.00000029 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 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 3.80164 3.28259 2.37746 2.37650 2.37476 2.65935 2.68713 2.80740 2.66597 2.67188 2.80599 2.26740 2.90024 2.90563 2.89532 2.92483 2.08617 2.08486 2.08593 2.08658 2.08607 2.07653 2.08047 2.08229 2.07665 2.08214 2.08109 1.74857 2.18196 2.07807 2.02258 2.17698 2.07798 2.02784 1.90518 1.75326 1.81765 1.96712 1.97449 2.02193 1.96034 1.89061 1.88328 1.91207 1.91734 1.89899 2.13211 2.12426 2.02590 2.12898 2.12195 2.03127 2.11211 2.12154 2.04859 1.94720 1.94709 1.90396 1.90854 1.87721 1.87718 1.87709 1.91234 1.92282 1.93472 1.92220 1.89482 1.87586 1.92363 1.91292 1.92273 1.93257 1.89627 3.21699 3.17050 -0.99450 -3.06558 1.11893 3.02591 -0.16086 -0.07782 3.01860 3.10854 -0.07912 -0.06984 3.02568 -0.06965 -2.17403 2.02564 3.10642 1.00204 -1.08149 -3.00225 0.18633 0.10843 -2.98617 -3.12216 0.06576 0.04954 -3.04572 0.05182 -2.04382 2.15320 -3.11808 1.06947 -1.01670 -3.11309 1.05586 -0.99724 -1.18085 2.98810 0.93500 1.15515 -0.95908 -3.01219 1.55048 -1.54616 -0.47478 2.71176 -2.78775 0.39879 -1.59916 1.49564 0.46735 -2.72103 2.77691 -0.41147 -1.06938 1.07100 -3.14083 1.03249 -3.11032 -1.03897 3.11760 -1.02520 1.04614 -0.00016 -0.00009 -0.00005 0.00003 -0.00005 0.00008 -0.00008 -0.00001 -0.00004 0.00006 0.00003 -0.00015 -0.00005 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00103 -0.00014 -0.00007 -0.00001 0.00000 0.00023 -0.00022 -0.00003 -0.00016 0.00017 0.00011 -0.00017 -0.00004 0.00000 0.00013 -0.00013 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00008 0.00006 -0.00008 -0.00009 0.00012 0.00013 -0.00013 0.00000 0.00011 -0.00015 0.00018 0.00013 -0.00011 -0.00015 0.00023 -0.00020 -0.00003 0.00003 -0.00001 -0.00003 -0.00012 0.00017 -0.00007 -0.00004 0.00000 0.00005 0.00004 -0.00006 0.00001 0.00001 0.00001 0.00005 0.00010 -0.00010 -0.00007 0.00014 -0.00018 0.00018 0.00007 -0.00019 0.00000 0.00004 0.00004 -0.00017 -0.00012 0.00020 0.00001 -0.00027 0.00028 0.00045 0.00033 0.00048 -0.00244 -0.00275 -0.00073 -0.00104 0.00254 0.00219 0.00088 0.00053 -0.00366 -0.00371 -0.00370 -0.00210 -0.00216 -0.00214 -0.00088 -0.00092 -0.00103 -0.00107 -0.00053 -0.00018 -0.00038 -0.00003 0.00466 0.00476 0.00483 0.00452 0.00462 0.00469 -0.00019 -0.00024 -0.00008 -0.00023 -0.00028 -0.00012 -0.00042 -0.00047 -0.00031 0.00102 0.00133 0.00091 0.00123 0.00108 0.00140 0.00014 0.00017 0.00033 0.00036 0.00027 0.00030 -0.00011 0.00003 -0.00002 -0.00019 -0.00004 -0.00010 -0.00022 -0.00008 -0.00013 -0.00023 -0.00007 -0.00004 0.00004 -0.00004 0.00005 -0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00004 0.00012 0.00005 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00005 -0.00001 0.00002 -0.00002 0.00007 -0.00004 -0.00002 -0.00001 0.00004 -0.00004 -0.00007 -0.00007 0.00020 0.00003 -0.00004 -0.00004 0.00014 -0.00010 -0.00003 0.00005 0.00003 -0.00010 0.00003 -0.00004 0.00000 0.00009 -0.00013 0.00005 0.00009 -0.00008 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00006 -0.00008 -0.00006 0.00011 -0.00003 -0.00011 0.00016 -0.00007 0.00001 0.00005 -0.00002 0.00004 -0.00008 0.00000 0.00021 -0.00015 -0.00028 -0.00025 -0.00025 0.00040 0.00016 0.00029 0.00005 -0.00001 0.00013 0.00009 0.00023 0.00310 0.00320 0.00324 0.00300 0.00310 0.00314 0.00040 0.00032 0.00012 0.00003 -0.00023 -0.00038 0.00004 -0.00010 -0.00072 -0.00080 -0.00082 -0.00099 -0.00106 -0.00109 0.00069 0.00061 0.00079 0.00058 0.00050 0.00068 0.00050 0.00043 0.00061 -0.00066 -0.00042 -0.00054 -0.00031 -0.00047 -0.00023 -0.00006 0.00003 -0.00005 0.00005 -0.00009 0.00000 -0.00042 -0.00045 -0.00051 -0.00043 -0.00046 -0.00052 -0.00049 -0.00052 -0.00059 -0.00126 -0.00021 -0.00011 0.00003 -0.00003 0.00028 -0.00028 -0.00004 -0.00018 0.00021 0.00013 -0.00015 -0.00008 0.00013 0.00017 -0.00018 0.00002 0.00000 0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00012 0.00009 0.00012 -0.00009 -0.00004 0.00004 -0.00021 0.00039 0.00016 -0.00014 -0.00019 0.00037 -0.00030 -0.00005 0.00008 0.00002 -0.00013 -0.00008 0.00013 -0.00007 0.00004 -0.00013 0.00010 0.00013 -0.00014 0.00000 0.00002 0.00004 0.00006 0.00005 -0.00003 -0.00015 0.00007 -0.00008 0.00014 -0.00004 -0.00003 -0.00007 0.00005 0.00009 -0.00019 -0.00009 0.00012 0.00001 -0.00007 0.00013 0.00017 0.00008 0.00024 -0.00204 -0.00259 -0.00044 -0.00099 0.00253 0.00232 0.00097 0.00076 -0.00056 -0.00051 -0.00047 0.00090 0.00095 0.00099 -0.00048 -0.00060 -0.00092 -0.00104 -0.00077 -0.00056 -0.00034 -0.00013 0.00394 0.00396 0.00401 0.00354 0.00356 0.00361 0.00050 0.00037 0.00071 0.00035 0.00022 0.00056 0.00008 -0.00005 0.00030 0.00036 0.00091 0.00037 0.00092 0.00061 0.00117 0.00008 0.00020 0.00029 0.00041 0.00018 0.00031 -0.00053 -0.00042 -0.00054 -0.00061 -0.00050 -0.00062 -0.00071 -0.00060 -0.00072 3.80038 3.28238 2.37735 2.37653 2.37473 2.65963 2.68685 2.80735 2.66579 2.67209 2.80613 2.26725 2.90016 2.90576 2.89549 2.92466 2.08619 2.08485 2.08596 2.08660 2.08612 2.07652 2.08049 2.08226 2.07662 2.08216 2.08103 1.74861 2.18195 2.07794 2.02268 2.17710 2.07789 2.02780 1.90521 1.75305 1.81803 1.96728 1.97434 2.02174 1.96071 1.89031 1.88323 1.91215 1.91735 1.89886 2.13203 2.12439 2.02583 2.12902 2.12181 2.03137 2.11224 2.12140 2.04859 1.94722 1.94713 1.90402 1.90859 1.87718 1.87703 1.87716 1.91227 1.92296 1.93468 1.92217 1.89476 1.87591 1.92372 1.91273 1.92264 1.93269 1.89628 3.21693 3.17063 -0.99433 -3.06550 1.11916 3.02387 -0.16345 -0.07826 3.01761 3.11107 -0.07681 -0.06888 3.02644 -0.07020 -2.17454 2.02517 3.10732 1.00298 -1.08049 -3.00273 0.18573 0.10751 -2.98721 -3.12293 0.06520 0.04920 -3.04585 0.05576 -2.03986 2.15721 -3.11454 1.07303 -1.01309 -3.11259 1.05624 -0.99652 -1.18050 2.98832 0.93556 1.15523 -0.95913 -3.01189 1.55084 -1.54525 -0.47441 2.71269 -2.78714 0.39996 -1.59909 1.49585 0.46764 -2.72062 2.77710 -0.41116 -1.06990 1.07059 -3.14137 1.03188 -3.11082 -1.03959 3.11689 -1.02581 1.04542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000028 0.008333 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400381e-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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 8 16 10 11 12 10 12 14 11 12 15 16 9 10 11 13 17 18 19 20 21 22 23 24 25 26 27 2.0117 1.7371 1.2581 1.2576 1.2567 1.4073 1.422 1.4856 1.4108 1.4139 1.4849 1.1999 1.5347 1.5376 1.5321 1.5478 1.104 1.1033 1.1038 1.1042 1.1039 1.0989 1.1009 1.1019 1.0989 1.1018 1.1013 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 10 10 12 11 11 12 1 1 1 9 9 10 8 8 8 13 13 17 2 2 5 3 3 6 4 4 5 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 12 14 14 12 15 15 9 10 11 10 11 11 13 17 18 17 18 18 5 8 8 6 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.1858 125.0174 119.0644 115.8855 124.732 119.0594 116.1867 109.1586 100.4546 104.1434 112.7079 113.1298 115.848 112.3194 108.3238 107.904 109.5538 109.8552 108.8041 122.1608 121.7111 116.0758 121.9815 121.5786 116.3834 121.0152 121.5552 117.3753 111.5665 111.5601 109.0887 109.3513 107.5565 107.5544 107.5492 109.5692 110.1694 110.8512 110.1341 108.5655 107.479 110.2157 109.6023 110.1642 110.7279 108.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 16 7 3 -1 184.3202 -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 16 16 16 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 1 1 1 10 10 10 11 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 8 17 17 17 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17959999999988 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833589 0.000000 3.068468 4.737117 0.000000 5.512069 4.596174 4.595266 0.000000 3.758280 2.288030 4.090195 2.309749 0.000000 3.834168 4.083251 2.284163 2.311351 2.422738 0.000000 2.846053 5.487252 3.358081 7.526723 6.195907 5.352082 0.000000 1.824808 2.401240 2.402973 4.150082 2.504176 2.502870 3.773807 0.000000 2.786776 3.065290 3.052562 5.051425 3.476540 3.485076 3.880167 1.537804 0.000000 2.580087 1.208806 3.717782 3.622021 1.416723 2.882245 5.110771 1.526188 2.505949 0.000000 2.706531 3.710184 1.207873 3.627301 2.886823 1.420700 3.957508 1.521395 2.502581 2.603701 0.000000 4.330691 3.614020 3.611190 1.211109 1.430185 1.426233 6.371121 2.941934 3.926251 2.530998 2.533097 0.000000 4.174849 3.720439 3.713036 4.643103 3.493106 3.517982 5.246488 2.546937 1.523525 3.045630 3.055179 3.738710 0.000000 4.931278 2.759468 5.577992 2.748244 1.491785 3.773140 7.544334 3.875265 4.693577 2.494552 4.377041 2.483409 4.544068 0.000000 5.048960 5.569501 2.750163 2.750024 3.772808 1.492146 6.081567 3.874524 4.709205 4.372206 2.498113 2.478273 4.587049 4.956945 0.000000 1.694258 4.376113 2.879558 6.603600 5.133071 4.547251 1.153902 2.772971 3.149350 4.015535 3.171266 5.424631 4.593823 6.442630 5.468700 0.000000 3.004163 4.043885 2.793017 5.776997 4.420328 3.907340 3.163366 2.178237 1.113695 3.469617 2.712311 4.656490 2.167104 5.726350 4.907027 2.724387 0.000000 2.910867 2.815958 4.028657 5.786590 3.908740 4.429905 4.122623 2.176491 1.113829 2.722860 3.463337 4.665398 2.170249 4.903434 5.741367 3.382085 1.778827 0.000000 4.561554 4.390310 3.299767 4.203945 3.609248 2.990728 5.438633 2.837416 2.191375 3.480743 2.757652 3.417204 1.097191 4.761199 3.788207 4.859028 2.543711 3.103263 0.000000 4.507551 3.306611 4.397812 4.228079 2.975252 3.654920 6.047542 2.843506 2.191766 2.750109 3.504630 3.440910 1.096901 3.746181 4.825708 5.258678 3.100867 2.543361 1.772698 0.000000 4.953677 4.533009 4.512198 5.643836 4.538737 4.558870 5.647650 3.499973 2.168936 4.029950 4.031933 4.805018 1.099654 5.475066 5.513556 5.152582 2.491428 2.500501 1.761165 1.761670 0.000000 4.817861 2.376556 6.058618 3.770746 2.140887 4.518269 7.578594 4.111441 4.948338 2.598581 4.879942 3.372157 5.040557 1.106217 5.797162 6.440366 5.998483 4.937828 5.439470 4.256209 5.924077 0.000000 5.609194 3.720605 5.996422 2.437868 2.144900 3.982930 8.206445 4.619442 5.583448 3.356269 4.840581 2.606004 5.402923 1.105527 4.924831 7.111685 6.558003 5.899829 5.450023 4.651666 6.370460 1.798929 0.000000 5.612277 3.249074 6.092996 3.095652 2.140200 4.271800 8.099525 4.349030 4.842226 3.044493 4.892532 2.981464 4.383103 1.103215 5.402672 7.036238 5.911755 5.005128 4.637146 3.420588 5.179516 1.795890 1.791551 0.000000 4.975515 6.043107 2.357073 3.786595 4.524573 2.140381 5.566072 4.100033 4.942565 4.873329 2.592026 3.375696 5.060253 5.808970 1.106701 5.106333 4.917905 5.989557 4.279137 5.481500 5.934313 6.546865 5.815447 6.336238 0.000000 5.751920 6.099659 3.250902 3.058462 4.258232 2.141129 6.591738 4.365795 4.882855 4.894570 3.062388 2.955371 4.449725 5.378614 1.103175 6.059894 5.036711 5.954076 3.486981 4.719048 5.244802 6.311963 5.392949 5.616993 1.795486 0.000000 5.682633 5.978633 3.704643 2.469659 3.989705 2.145040 6.947687 4.610455 5.597152 4.830272 3.351935 2.615702 5.453545 4.938415 1.104976 6.274006 5.899534 6.570912 4.701109 5.527399 6.420551 5.802127 4.660330 5.448214 1.799059 1.791927 0.000000 0.7332607 0.4202251 0.3404208 -14.08651 -14.01859 -10.07700 -10.05694 -10.05242 -10.00163 -9.95789 -9.95353 -9.95105 -9.93991 -9.91281 -7.75109 -5.77514 -5.76846 -5.75899 -1.04698 -1.03244 -1.02835 -0.91398 -0.88304 -0.86311 -0.82254 -0.73992 -0.70632 -0.67665 -0.66886 -0.62861 -0.60251 -0.58326 -0.55843 -0.51089 -0.48799 -0.46105 -0.44741 -0.43788 -0.43164 -0.42062 -0.42014 -0.41402 -0.40870 -0.39383 -0.38441 -0.38137 -0.37833 -0.37364 -0.37124 -0.35039 -0.34422 -0.34306 -0.32951 -0.31064 -0.30341 -0.28617 -0.27824 -0.27586 -0.26224 -0.24347 -0.23769 -0.11158 -0.07002 -0.05346 -0.01857 0.00843 0.01706 0.03262 0.04587 0.06185 0.06738 0.08862 0.09052 0.09381 0.10224 0.11713 0.12064 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.14753 -18.79298 -18.78899 -18.78860 -14.08887 -14.08651 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3.485738 4.924139 2.184643 5.147200 5.952563 3.486031 1.794732 0.000000 4.714546 4.058595 2.757267 5.674681 4.377556 3.848360 5.386002 2.846310 2.206802 3.582945 2.837193 4.563978 1.103827 5.582138 4.732635 4.861436 2.537178 3.111432 0.000000 4.694257 2.796883 4.023509 5.665106 3.839822 4.372655 6.111314 2.847096 2.206982 2.849048 3.563763 4.557579 1.104170 4.715843 5.584703 5.342468 3.109436 2.538906 1.801487 0.000000 5.077669 4.100592 4.081718 7.008526 5.271022 5.277838 5.636063 3.503474 2.175239 4.122106 4.116173 5.823748 1.103903 6.323651 6.338001 5.172223 2.502047 2.508954 1.781055 1.781308 0.000000 4.676783 2.297786 6.069765 3.806312 2.097372 4.517517 7.513540 4.029617 4.956207 2.508466 4.843307 3.369845 5.258007 1.098851 5.806408 6.330927 5.953792 4.844570 5.714983 4.549648 6.148717 0.000000 4.765210 3.626006 6.100059 2.643388 2.124793 4.084139 7.560968 4.475246 5.771703 3.237024 4.853294 2.722058 6.243224 1.100937 5.089746 6.396089 6.607038 5.870382 6.470942 5.721759 7.257265 1.811284 0.000000 5.498180 3.502076 5.968787 2.761930 2.133091 4.053807 8.133620 4.517430 5.592671 3.193596 4.787174 2.764857 5.605480 1.101900 5.042499 7.007198 6.535849 5.808286 5.734974 4.893463 6.601333 1.804226 1.788500 0.000000 4.751510 6.077219 2.296593 3.814128 4.516782 2.095867 5.098654 4.021162 4.958992 4.847312 2.507694 3.363882 5.257088 5.802321 1.098916 4.706849 4.865294 5.950618 4.550568 5.705477 6.152929 6.607566 6.041214 5.977995 0.000000 5.548122 6.002151 3.505559 2.756281 4.064578 2.132964 6.599087 4.529306 5.619718 4.811289 3.202861 2.759676 5.639435 5.040357 1.101820 5.984091 5.850827 6.551309 4.936795 5.758859 6.640189 5.985967 5.277608 4.923098 1.804545 0.000000 4.797358 6.101984 3.623404 2.673084 4.092080 2.124810 5.798248 4.461380 5.766129 4.854597 3.233225 2.728141 6.245238 5.101231 1.101264 5.192245 5.877446 6.589731 5.731330 6.469465 7.261197 6.049486 5.034925 5.302895 1.810262 1.789630 0.000000 0.6236058 0.4266687 0.3636065 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= 185 185 185 185 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6946 LenP2D= 22963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.55D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1136.02876735430 -1135.29702274317 0.731744611133 -1136.04272866421 -0.745705921040 -1136.51850077880 -0.475772114596 -1136.51236707588 0.006133702919 -1136.51205672552 0.000310350360 -1136.52498769731 -0.012930971790 -1136.52523663602 -0.000248938705 -1136.52525496660 -0.000018330584 -1136.52525742610 -0.000002459493 -1136.52526664548 -0.000009219383 -1136.52526672483 -0.000000079355 -1136.52526671536 0.000000009474 -1136.52526693099 -0.000000215627 -1136.52526694720 -0.000000016219 -1136.52526694836 -0.000000001156 -1136.52526694852 -0.000000000162 -1136.52526694853 -0.000000000003 -1136.52526694851 0.000000000020 -1136.52526695 19 1.132990632175e+03 -5.256142210518e+03 1.693639037048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76772593e+00 3.12533482e-01 -8.54265737e-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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006107441 0.010057861 0.046876318 0.002975141 0.063103088 0.034448202 0.059007216 -0.037991415 -0.010212277 -0.056572104 -0.024256220 -0.015488817 -0.001832411 -0.000799377 0.000735081 -0.002992075 -0.002132559 0.001011920 0.094230344 -0.028116350 -0.019665533 -0.008171826 -0.001548035 -0.016561516 0.014747680 0.010335278 -0.004336783 -0.021085689 -0.056753652 -0.034705382 -0.064767046 0.024557465 0.001939119 0.057831625 0.024587630 0.014697647 -0.002640864 0.001978049 -0.009617837 -0.003099530 0.000705687 0.003531690 0.000395848 -0.004428163 0.001253034 -0.071375354 0.019770954 0.010493456 -0.004641907 -0.000974716 0.003178717 -0.003039998 -0.005196486 0.001339562 -0.000745074 -0.005162651 -0.001695373 -0.004730411 0.002432019 0.001672080 0.002392050 0.001728170 -0.001103278 0.003817101 -0.002992135 -0.003913216 0.004676958 -0.000240231 -0.002585093 -0.000007175 0.000013322 -0.000443973 -0.001519720 0.006449350 -0.000063807 -0.000260922 0.000251652 -0.000314449 0.001300699 0.004621468 -0.000469490 0.094230344 0.024136969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.55152561600 -1136.55161648446 -0.000090868466 -1136.55184998388 -0.000233499413 -1136.55184576003 0.000004223845 -1136.55185082723 -0.000005067202 -1136.55185078146 0.000000045774 -1136.55185088521 -0.000000103756 -1136.55185089413 -0.000000008918 -1136.55185089451 -0.000000000374 -1136.55185089456 -0.000000000058 -1136.55185089459 -0.000000000026 -1136.55185089462 -0.000000000035 -1136.55185089 12 1.132078441094e+03 -5.218531933554e+03 1.675391266403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.164614 -18.793655 -18.790774 -18.788139 -14.097832 -14.094760 -14.040732 -10.079265 -10.060555 -10.057131 -10.013846 -9.978960 -9.953933 -9.951260 -9.927932 -9.902722 -7.764412 -5.788320 -5.783050 -5.772775 -1.029199 -1.004668 -1.000501 -0.915015 -0.891544 -0.856801 -0.801689 -0.733438 -0.707594 -0.679446 -0.675853 -0.627644 -0.608143 -0.569827 -0.547681 -0.504488 -0.485282 -0.464601 -0.443932 -0.438460 -0.422050 -0.418775 -0.415092 -0.412966 -0.406397 -0.391797 -0.377738 -0.376086 -0.375203 -0.370016 -0.368087 -0.348148 -0.341874 -0.332324 -0.323145 -0.320441 -0.308291 -0.278023 -0.276294 -0.270209 -0.266674 -0.252995 -0.241225 -0.145107 -0.084040 -0.075354 -0.037321 -0.020104 -0.006377 0.015852 0.045083 0.060415 0.060946 0.089130 0.091248 0.095673 0.101914 0.114066 0.135305 0.138766 0.139414 0.145075 0.154589 0.156086 0.159756 0.161182 0.165913 0.180716 0.181488 0.195654 0.212790 0.214780 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74113 1.22720 0.97956 1.00595 1.11224 0.80721 1.79153 1.80812 1.79297 0.21170 0.20891 0.21238 0.61516 0.83003 0.62146 0.38276 0.80420 0.49324 1.13255 0.85911 0.97858 0.86210 1.31212 1.04029 1.01497 0.42999 0.20293 0.35967 1.13255 0.85909 0.97805 0.86938 1.11742 1.23645 1.01229 0.29690 0.37856 0.31300 1.13254 0.85914 0.97701 0.86051 1.09107 1.22155 1.06158 0.27714 0.36531 0.37949 1.15924 0.83095 0.82802 0.71311 0.99003 0.96440 1.12304 0.10179 0.06896 0.40519 1.15922 0.83096 0.82697 0.71389 0.98261 0.98698 1.11202 0.07238 0.13708 0.35627 1.16053 0.82950 0.96613 0.74867 1.01510 0.89182 0.76997 0.15852 0.21951 0.20128 1.17456 0.81367 0.71897 0.77442 0.87651 0.88822 0.75033 0.15980 0.10704 0.13829 1.17427 0.81421 0.72379 0.64490 0.88915 0.90816 0.86924 0.14272 0.11263 0.03474 1.17451 0.81399 0.78445 0.25918 0.86836 0.86246 0.75661 0.06008 0.02882 0.16349 1.17452 0.81400 0.78517 0.24874 0.82601 0.88047 0.77870 0.02208 0.08912 0.10337 1.17444 0.81441 0.79329 0.14911 0.85834 0.84943 0.79794 0.06827 0.10155 0.15139 1.17422 0.81436 0.72265 0.70604 0.92571 0.93087 0.85568 0.22201 0.22021 0.13370 1.17424 0.81434 0.73634 0.70942 0.79170 0.95154 0.94803 0.08951 0.17371 0.20585 1.17424 0.81434 0.73628 0.71088 0.99509 0.73837 0.95803 0.19394 0.07401 0.20097 1.17460 0.81396 0.79329 0.44421 0.90262 0.82394 0.81908 0.14031 0.21138 0.22056 0.50737 0.23442 0.50734 0.24423 0.50974 0.25135 0.51006 0.25569 0.50883 0.25860 0.50417 0.22634 0.50715 0.23000 0.50800 0.23541 0.50388 0.22446 0.50815 0.23700 0.50735 0.23108 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 S O O O N N N C C C C C C C C C H H H H H H H H H H H 0.354253 -0.192310 -0.193696 -0.225333 -0.184743 -0.178389 0.038975 -0.401794 -0.313814 0.228044 0.277831 0.241829 -0.705446 -0.594688 -0.596144 -0.343953 0.258217 0.248432 0.238913 0.234255 0.232565 0.269489 0.262847 0.256582 0.271659 0.254854 0.261567 0.00000 -1.44483111e+00 2.94883823e-01 -3.58112303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6724 0.7495 -0.9102 3.8570 -117.4248 -104.0140 -98.6661 3.3849 -1.8257 -0.2077 -10.7232 2.6876 8.0356 3.3849 -1.8257 -0.2077 -94.8586 -54.1083 -27.0927 -5.3554 53.7223 -23.9484 -17.3205 0.4416 -23.8326 -10.2323 -2647.9423 -1381.8054 -889.8729 -45.8408 -133.7858 5.1255 -5.1715 -41.3121 -14.0576 -653.6701 -532.5590 -371.8911 27.1103 -14.2354 6.4043 0 -1136.5518509 4.426E-9 4.996E-5 -7.9724137,1.9981757,5.974238,2.516588,-1.3573272,-0.1544394 C01 [X(C9H11N3O3S1)] -1.4448311 0.2948838 -0.3581123 @ 0.000002347 0.000016087 -0.000141219 -0.000006753 -0.000056549 -0.000000015 0.000040179 -0.000003033 -0.000007972 0.000036047 0.000012195 -0.000060006 -0.000057208 -0.000155491 0.000026417 0.000087280 0.000030890 -0.000000474 -0.000138825 0.000051312 0.000022392 0.000167005 0.000003830 0.000123062 -0.000073088 -0.000014961 -0.000043010 0.000016447 0.000112560 -0.000011762 -0.000099099 -0.000033385 -0.000020089 -0.000089780 0.000081814 0.000087770 0.000031293 -0.000011685 0.000058367 0.000019527 0.000005915 -0.000026249 0.000001965 -0.000032213 -0.000042130 0.000059720 -0.000003836 0.000001809 -0.000008433 -0.000014268 0.000028177 0.000004511 -0.000009156 0.000008620 0.000011953 -0.000006496 -0.000003699 -0.000004849 0.000018356 -0.000000780 0.000000979 0.000027928 -0.000003590 -0.000013768 -0.000009056 -0.000003144 -0.000005901 -0.000007945 -0.000002546 -0.000004217 -0.000003731 0.000010230 0.000003295 -0.000001454 0.000007917 0.000011225 -0.000001122 0.000001238 0.000008149 0.000003493 -0.000009316 230.17959999999988 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000202261 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17959999999988 0 1 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4416.inp" -scrdir="/scratch/" chk=000202261-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202261 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 32 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000253 0.000071 0.050883 0.011668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.518932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.5103746139 190 440 190 63 63 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 27 27 27 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 0 230.17959999999988 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398099 0.000000 3.502340 4.784190 0.000000 4.809858 4.666201 4.664818 0.000000 3.427085 2.334105 4.122590 2.332959 0.000000 3.472501 4.133407 2.334772 2.331953 2.422817 0.000000 2.934621 5.915823 3.637632 6.940895 6.000574 4.992339 0.000000 2.011741 2.445533 2.438642 4.166190 2.499366 2.501746 3.889310 0.000000 2.903287 2.871628 2.871221 5.593927 3.796148 3.804471 3.945635 1.534742 0.000000 2.744790 1.258097 3.744112 3.639587 1.407266 2.883039 5.254242 1.537594 2.557647 0.000000 2.810844 3.746251 1.257590 3.638817 2.874473 1.410768 3.967739 1.532135 2.559341 2.601121 0.000000 3.757172 3.650137 3.640228 1.256668 1.421966 1.413900 5.918555 2.914297 4.338843 2.509767 2.502455 0.000000 4.341027 3.331576 3.304831 5.904635 4.213977 4.218349 5.273084 2.560311 1.547755 3.145642 3.135019 4.722736 0.000000 4.577883 2.809858 5.598065 2.731713 1.485610 3.754819 7.338494 3.875607 5.032910 2.493727 4.355360 2.464456 5.326389 0.000000 4.630401 5.611634 2.810503 2.739967 3.759566 1.484867 5.580876 3.873067 5.041381 4.364928 2.496008 2.461079 5.337035 4.916082 0.000000 1.737074 4.810487 3.226717 5.967833 4.878186 4.158789 1.199854 2.881056 3.207898 4.136919 3.188416 4.914669 4.648956 6.175806 4.976033 0.000000 3.034776 3.913550 2.609481 6.178352 4.623661 4.138139 3.153973 2.153942 1.103954 3.489351 2.748838 4.937378 2.181285 5.954235 5.171778 2.701915 0.000000 2.995011 2.582794 3.916037 6.162129 4.112856 4.621415 4.269027 2.147949 1.103259 2.726527 3.485739 4.924139 2.184643 5.147199 5.952562 3.486032 1.794732 0.000000 4.714546 4.058595 2.757267 5.674682 4.377556 3.848361 5.386002 2.846311 2.206802 3.582945 2.837194 4.563978 1.103827 5.582138 4.732636 4.861436 2.537178 3.111432 0.000000 4.694256 2.796883 4.023510 5.665106 3.839822 4.372656 6.111314 2.847097 2.206981 2.849048 3.563763 4.557579 1.104170 4.715843 5.584704 5.342469 3.109436 2.538905 1.801487 0.000000 5.077668 4.100592 4.081718 7.008525 5.271021 5.277838 5.636063 3.503474 2.175238 4.122106 4.116173 5.823747 1.103903 6.323651 6.338001 5.172223 2.502047 2.508954 1.781055 1.781308 0.000000 4.676783 2.297786 6.069765 3.806312 2.097372 4.517517 7.513540 4.029616 4.956206 2.508465 4.843307 3.369845 5.258006 1.098851 5.806407 6.330927 5.953792 4.844570 5.714983 4.549648 6.148716 0.000000 4.765210 3.626006 6.100059 2.643388 2.124793 4.084139 7.560967 4.475245 5.771703 3.237023 4.853294 2.722059 6.243224 1.100936 5.089746 6.396089 6.607038 5.870382 6.470943 5.721759 7.257265 1.811284 0.000000 5.498180 3.502076 5.968787 2.761930 2.133091 4.053807 8.133620 4.517430 5.592671 3.193596 4.787174 2.764858 5.605480 1.101900 5.042499 7.007198 6.535849 5.808286 5.734974 4.893464 6.601333 1.804226 1.788500 0.000000 4.751510 6.077219 2.296593 3.814128 4.516782 2.095867 5.098654 4.021162 4.958993 4.847313 2.507694 3.363881 5.257089 5.802321 1.098917 4.706849 4.865294 5.950618 4.550569 5.705478 6.152930 6.607566 6.041214 5.977995 0.000000 5.548122 6.002151 3.505559 2.756280 4.064577 2.132964 6.599087 4.529306 5.619718 4.811289 3.202861 2.759676 5.639435 5.040357 1.101820 5.984091 5.850827 6.551309 4.936796 5.758860 6.640189 5.985967 5.277607 4.923097 1.804545 0.000000 4.797358 6.101984 3.623404 2.673084 4.092080 2.124810 5.798248 4.461380 5.766130 4.854598 3.233225 2.728141 6.245238 5.101232 1.101264 5.192246 5.877446 6.589731 5.731331 6.469465 7.261197 6.049487 5.034925 5.302895 1.810262 1.789631 0.000000 C9H11N3O3S 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 0 230.17959999999988 AuxInfo=1/0/N:13,14,15,9,16,10,11,12,8,7,5,6,2,3,4,1/E:(2,3)(6,7)(11,12)(13,14)/CRV:5.2,6.3,7.3,8.3,10.1,13.1,14.1,15.1/rA:27SO1O1O1NNN1CCC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s1;s8;s2s5s8;s3s6s8;s4s5s6;s9;s5;s6;s1s7;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236058 0.4266687 0.3636065 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6946 LenP2D= 22963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.55D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1136.00533911403 -1134.46103845972 1.544300654306 -1135.62335780007 -1.162319340347 -1136.52595742282 -0.902599622747 -1136.51744187334 0.008515549475 -1136.52776259735 -0.010320724008 -1136.54956717501 -0.021804577664 -1136.55159647647 -0.002029301462 -1136.55166208335 -0.000065606873 -1136.55169439042 -0.000032307076 -1136.55169798133 -0.000003590903 -1136.55177792653 -0.000079945205 -1136.55177699358 0.000000932947 -1136.55177836142 -0.000001367838 -1136.55177841866 -0.000000057241 -1136.55177844686 -0.000000028194 -1136.55177845164 -0.000000004782 -1136.55177845177 -0.000000000135 -1136.55177845185 -0.000000000077 -1136.55177845185 0.000000000005 -1136.55177845 20 1.132078798366e+03 -5.218532461847e+03 1.675391510415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121566. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 3.88D+02 8.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 2.81D+02 4.43D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 1.17D+00 2.00D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 1.21D-03 3.93D-03. 63 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 3.83D-07 9.02D-05. 14 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 2.94D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 4.72D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.015 6.248 137.381 1.883 -0.789 115.234 369.037 21.834 276.700 26.987 7.005 211.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1641S Tue Nov 7 23:59:22 2017 -88.16459 -18.79365 -18.79078 -18.78814 -14.09784 -14.09475 -14.04073 -10.07927 -10.06055 -10.05713 -10.01383 -9.97895 -9.95393 -9.95126 -9.92793 -9.90272 -7.76439 -5.78830 -5.78303 -5.77275 -1.02920 -1.00467 -1.00050 -0.91502 -0.89155 -0.85679 -0.80168 -0.73343 -0.70759 -0.67945 -0.67586 -0.62765 -0.60815 -0.56983 -0.54768 -0.50448 -0.48528 -0.46460 -0.44393 -0.43846 -0.42205 -0.41878 -0.41509 -0.41296 -0.40639 -0.39180 -0.37774 -0.37609 -0.37520 -0.37002 -0.36809 -0.34814 -0.34187 -0.33232 -0.32314 -0.32044 -0.30829 -0.27802 -0.27629 -0.27021 -0.26668 -0.25298 -0.24122 -0.14510 -0.08404 -0.07536 -0.03731 -0.02009 -0.00637 0.01585 0.04510 0.06042 0.06095 0.08912 0.09125 0.09567 0.10191 0.11407 0.13527 0.13877 0.13939 0.14508 0.15460 0.15607 0.15976 0.16118 0.16592 0.18071 0.18148 0.19565 0.21280 0.21477 0.22906 0.23225 0.23873 0.24632 0.25171 0.26217 0.26943 0.28743 0.28891 0.29501 0.30277 0.31131 0.31969 0.33110 0.33784 0.36532 0.38223 0.38974 0.39853 0.40600 0.41764 0.42470 0.43324 0.43949 0.45246 0.46331 0.47704 0.48775 0.49598 0.50958 0.53559 0.55013 0.56461 0.57684 0.58573 0.59743 0.60695 0.65294 0.66722 0.69061 0.69620 0.71083 0.72973 0.75022 0.76765 0.77527 0.79792 0.83599 0.83920 0.85628 0.86735 0.89083 0.89754 0.90659 0.92298 0.92851 0.96763 0.98314 1.00707 1.03462 1.04824 1.06877 1.09028 1.10119 1.11077 1.11667 1.13409 1.16967 1.17798 1.21672 1.24580 1.33249 1.35640 1.41189 1.43439 1.65251 1.67138 1.72442 5.09448 5.10808 5.21116 7.39775 22.30083 22.38816 22.44350 22.46681 22.52666 22.53909 22.54678 22.61487 22.64089 31.44618 31.46130 31.47960 41.50823 41.51789 41.53811 191.63826 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 S O O O N N N C C C C C C C C C H H H H H H H H H H H 0.354242 -0.192358 -0.193597 -0.225305 -0.184848 -0.178362 0.038980 -0.401264 -0.313829 0.228023 0.277415 0.241859 -0.705439 -0.594629 -0.596195 -0.344046 0.258191 0.248409 0.238914 0.234243 0.232564 0.269469 0.262847 0.256581 0.271705 0.254853 0.261579 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 S O O O N N N C C C C C C C C C 0.354242 -0.192358 -0.193597 -0.225305 -0.184848 -0.178362 0.038980 -0.401264 0.192772 0.228023 0.277415 0.241859 0.000282 0.194267 0.191942 -0.344046 0.00000 -1.42754917e+00 -3.92744478e-01 3.33376206e-01 1.78014953e+02 6.24753709e+00 1.37381299e+02 1.88308173e+00 -7.89470389e-01 1.15234459e+02 -11.5358 -8.7335 -7.0708 0.0015 0.0016 0.0024 27.6683 35.4974 63.7013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6245 35.4046 63.6879 92.6298 96.7257 100.3341 114.9388 118.2754 151.4116 155.0915 170.0515 202.8452 246.2391 300.6376 303.7294 303.7467 310.4759 359.7502 373.7725 381.1146 390.1853 428.2270 437.0788 447.4722 515.1359 552.3552 631.3436 648.8525 676.2668 706.9228 712.3999 788.5582 792.0475 882.4764 910.2276 968.9648 1008.7908 1047.2609 1075.7503 1078.8575 1128.8898 1130.0730 1167.8231 1198.9494 1218.6027 1262.1009 1299.3307 1325.2709 1339.6636 1342.1487 1390.1321 1425.1099 1435.5313 1442.8684 1471.4215 1472.8880 1480.3752 1481.3616 1481.5746 1483.3740 1588.3452 1596.7761 1648.6876 2094.1411 2994.0963 3021.2291 3022.3987 3029.6176 3083.9296 3092.4289 3107.2874 3116.3871 3117.8823 3150.3572 3151.2047 10.6460 8.2243 4.0880 1.5169 2.1237 1.1024 3.5873 3.1186 5.9879 7.1708 5.6540 1.2443 5.1896 2.2305 4.8236 3.8635 3.4902 3.9757 12.3128 6.7715 8.1775 11.8013 6.8480 11.3848 5.0829 7.0412 16.9003 9.1583 6.2985 3.1548 9.7338 7.4093 1.6714 3.6111 3.0051 1.9398 3.2678 3.0786 1.9756 2.0309 1.3123 1.3101 2.3896 6.2061 3.9336 3.1094 1.3112 1.4060 4.2994 4.4062 1.1969 1.1785 1.2948 1.0886 1.0641 1.0628 1.0493 1.0892 1.0568 1.0471 10.1341 9.6289 9.5691 12.7496 1.0352 1.0330 1.0331 1.0599 1.1016 1.0987 1.1036 1.1027 1.1025 1.1027 1.1029 0.0048 0.0061 0.0098 0.0077 0.0117 0.0065 0.0279 0.0257 0.0809 0.1016 0.0963 0.0302 0.1854 0.1188 0.2622 0.2100 0.1982 0.3032 1.0135 0.5795 0.7335 1.2751 0.7708 1.3431 0.7947 1.2657 3.9690 2.2717 1.6972 0.9289 2.9106 2.7145 0.6178 1.6569 1.4669 1.0731 1.9593 1.9894 1.3470 1.3928 0.9854 0.9857 1.9201 5.2562 3.4417 2.9182 1.3042 1.4549 4.5462 4.6765 1.3628 1.4101 1.5721 1.3353 1.3573 1.3584 1.3548 1.4083 1.3667 1.3576 15.0634 14.4648 15.3249 32.9426 5.4678 5.5554 5.5601 5.7316 6.1727 6.1908 6.2780 6.3098 6.3147 6.4478 6.4524 1.3098 0.5201 0.5279 2.6939 1.0349 0.6053 7.7847 0.5948 1.4001 1.3155 4.5259 0.4357 3.2721 3.0612 0.6816 0.3101 5.5024 12.0207 0.7315 26.5190 19.6004 0.2103 22.3721 5.2798 7.7883 6.6976 0.2363 1.3509 2.0079 4.7978 14.2476 1.6806 0.8209 7.1425 0.6292 34.0371 0.1799 45.0855 24.6351 32.7373 0.1865 0.0688 14.1244 3.6702 56.0951 35.5165 37.4451 14.2246 181.9954 158.1165 16.2384 24.9996 195.4956 41.2426 4.6271 35.1198 21.3069 15.0336 4.7241 12.2747 163.7417 602.2397 19.5457 6.0825 21.7504 16.6549 17.0179 3.9467 5.1158 22.6570 12.2299 9.0802 11.6981 0.3445 0.5539 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.15 0.03 -0.09 -0.04 0.09 0.06 -0.12 0.07 0.13 0.09 -0.14 0.01 0.02 0.00 0.10 -0.01 -0.04 -0.35 0.52 -0.06 0.01 -0.09 0.04 -0.01 -0.12 0.04 -0.03 -0.04 0.05 0.05 -0.08 0.03 0.09 0.03 -0.07 -0.01 -0.10 0.04 -0.01 0.07 -0.01 0.17 0.01 -0.09 -0.20 0.24 -0.02 0.01 -0.15 0.03 -0.04 -0.12 0.04 0.03 -0.10 0.05 -0.03 -0.07 0.05 -0.02 -0.13 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