Gaussian 09 GINC-KIMIK2022 CBGUSER 000284773 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000284773.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 000284773 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 32 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 5 8 8 4 20 21 5 6 14 15 16 17 18 19 8 9 10 11 22 12 23 13 24 13 25 26 1.8156 1.8041 1.1978 1.494 1.0149 1.0152 1.5344 1.5359 1.1249 1.1046 1.117 1.095 1.0947 1.0979 1.4779 1.4053 1.4019 1.3959 1.0918 1.3985 1.0921 1.3998 1.0892 1.3983 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 20 3 3 3 5 5 6 1 1 1 4 4 15 4 4 4 17 17 18 8 8 9 1 1 2 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 20 21 21 5 6 14 6 14 14 4 15 16 15 16 16 17 18 19 18 19 19 9 10 10 2 7 7 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 103.3629 111.6016 110.9151 107.1383 106.9771 112.6255 106.7298 111.8794 109.3689 109.0891 108.8978 108.7474 110.117 112.4276 110.2024 106.4143 111.5782 112.3759 111.5005 107.6424 106.5131 106.9109 118.283 121.4575 120.2584 121.146 110.4583 128.3776 119.79 119.795 120.4148 119.5719 120.7724 119.6529 120.0001 119.9349 120.0647 120.2157 119.7652 120.0191 120.1594 119.8878 119.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 20 20 20 21 21 21 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 15 16 2 7 5 6 14 5 6 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 122.3645 -114.8133 1.4259 -1.1373 -179.711 -67.6381 55.6851 175.3708 172.9807 -63.696 55.9897 -170.6115 68.8047 -49.7253 65.6049 -54.9788 -173.5088 -55.3751 -175.9588 65.5112 55.9123 -65.1032 174.8794 176.4603 55.4448 -64.5726 -62.3977 176.5868 56.5694 137.0076 -41.4352 -43.3569 138.2003 -179.5747 0.6077 0.7853 -179.0324 179.874 -0.7271 -0.4976 178.9013 -0.4805 179.7336 179.336 -0.4499 -0.0929 179.9364 -179.4986 0.5308 -0.1074 -179.9447 179.6782 -0.1591 0.3965 -179.7663 -179.6329 0.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5298 LenP2D= 17268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.01D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00244 0.00329 0.00492 0.00739 0.01301 0.01725 0.01891 0.02043 0.02086 0.02099 0.02101 0.02110 0.02113 0.02118 0.02160 0.04391 0.04785 0.04929 0.05111 0.05344 0.05428 0.05639 0.05894 0.11541 0.13898 0.15102 0.15544 0.15758 0.15938 0.15995 0.16001 0.16002 0.16011 0.16104 0.16618 0.16821 0.18799 0.20431 0.21265 0.21999 0.22041 0.23338 0.24098 0.25291 0.25937 0.27864 0.29352 0.30093 0.31391 0.31845 0.33219 0.34145 0.34274 0.34327 0.34603 0.34623 0.34831 0.34902 0.34924 0.35222 0.37231 0.40762 0.41615 0.42013 0.45254 0.45342 0.45768 0.45887 0.46186 0.47867 0.96536 RFO step: Lambda=-1.57233834D-08. 1 2 3 0.00084917 0.00000119 0.00000000 0.00000429 0.00000415 0.00000415 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 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 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 3.57369 3.53217 2.37574 2.79341 1.93416 1.93552 2.92262 2.90975 2.10673 2.08239 2.08474 2.09091 2.08966 2.08604 2.82429 2.68771 2.68340 2.66269 2.06900 2.66513 2.07003 2.67494 2.06994 2.67431 2.06966 2.07062 1.71287 2.00297 2.00109 1.96858 1.85748 1.90819 1.96891 1.95590 1.87806 1.89606 1.96932 1.85628 1.84615 1.93911 1.92825 1.92131 1.93590 1.92045 1.93077 1.89217 1.88406 1.89942 2.05081 2.14753 2.08484 2.11481 2.01485 2.15347 2.09891 2.06785 2.11642 2.09650 2.09674 2.08994 2.09530 2.09269 2.09520 2.09775 2.09109 2.09435 2.09307 2.09567 2.09444 1.50938 -2.64357 -0.60063 0.04277 -3.10959 -2.73721 -0.62136 1.49035 1.22592 -2.94142 -0.82971 -2.98958 1.21069 -0.92703 1.20856 -0.87437 -3.01208 -0.87476 -2.95769 1.18778 1.12832 -0.96529 -3.06465 -3.09982 1.08976 -1.00960 -1.02710 -3.12070 1.06312 -3.07386 0.05670 0.07049 -3.08213 -3.14155 0.00158 -0.00262 3.14051 3.14056 0.00226 0.00178 -3.13652 0.00184 -3.13964 -3.14133 0.00037 -0.00017 -3.14014 3.13814 -0.00183 -0.00022 3.14059 3.14127 -0.00111 -0.00062 -3.14143 3.13935 -0.00146 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00001 -0.00013 -0.00009 -0.00009 0.00010 0.00005 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00061 0.00060 0.00059 0.00018 0.00012 -0.00021 -0.00003 -0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00006 -0.00004 0.00002 -0.00003 0.00000 0.00005 0.00003 0.00003 -0.00008 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00059 -0.00058 0.00013 0.00013 0.00411 0.00425 0.00416 0.00182 0.00195 0.00187 0.00004 0.00006 0.00002 -0.00020 -0.00019 -0.00022 -0.00012 -0.00011 -0.00015 -0.00001 -0.00003 0.00003 0.00027 0.00025 0.00032 0.00019 0.00017 0.00023 0.00069 0.00069 0.00069 0.00069 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 0.00002 0.00003 0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00007 -0.00002 -0.00001 -0.00005 -0.00003 0.00004 -0.00007 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00048 -0.00051 0.00010 0.00008 0.00009 0.00006 0.00008 0.00002 -0.00001 0.00002 0.00028 0.00030 0.00038 0.00029 0.00031 0.00039 0.00029 0.00030 0.00038 0.00017 0.00015 0.00013 0.00016 0.00015 0.00013 0.00016 0.00014 0.00012 0.00016 0.00013 0.00022 0.00020 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00002 0.00004 0.00008 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00005 -0.00003 -0.00016 -0.00008 -0.00009 0.00008 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00069 0.00060 0.00064 0.00019 0.00012 -0.00021 -0.00006 -0.00004 -0.00001 0.00003 -0.00006 0.00007 0.00003 -0.00005 -0.00003 -0.00006 0.00004 -0.00002 0.00004 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00109 -0.00107 -0.00109 0.00024 0.00021 0.00419 0.00430 0.00424 0.00184 0.00195 0.00189 0.00033 0.00035 0.00040 0.00009 0.00012 0.00017 0.00016 0.00019 0.00024 0.00016 0.00012 0.00017 0.00043 0.00040 0.00045 0.00034 0.00031 0.00035 0.00085 0.00082 0.00092 0.00089 -0.00001 0.00000 -0.00007 -0.00006 -0.00002 0.00006 0.00004 0.00013 0.00005 0.00005 0.00004 0.00004 0.00000 0.00003 -0.00008 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 3.57376 3.53212 2.37571 2.79324 1.93408 1.93544 2.92270 2.90979 2.10668 2.08241 2.08471 2.09090 2.08967 2.08603 2.82430 2.68771 2.68338 2.66269 2.06900 2.66513 2.07004 2.67494 2.06994 2.67431 2.06966 2.07062 1.71279 2.00366 2.00170 1.96922 1.85767 1.90831 1.96870 1.95585 1.87802 1.89605 1.96935 1.85623 1.84622 1.93915 1.92820 1.92128 1.93585 1.92049 1.93075 1.89220 1.88411 1.89938 2.05082 2.14751 2.08485 2.11484 2.01479 2.15351 2.09891 2.06786 2.11641 2.09649 2.09674 2.08995 2.09530 2.09268 2.09521 2.09775 2.09108 2.09435 2.09307 2.09568 2.09444 1.50829 -2.64463 -0.60172 0.04301 -3.10938 -2.73302 -0.61706 1.49459 1.22776 -2.93947 -0.82782 -2.98925 1.21104 -0.92663 1.20865 -0.87425 -3.01192 -0.87460 -2.95750 1.18802 1.12848 -0.96516 -3.06448 -3.09938 1.09016 -1.00915 -1.02675 -3.12039 1.06348 -3.07301 0.05752 0.07141 -3.08124 -3.14156 0.00158 -0.00269 3.14045 3.14053 0.00232 0.00182 -3.13639 0.00189 -3.13959 -3.14129 0.00041 -0.00017 -3.14011 3.13806 -0.00188 -0.00022 3.14058 3.14127 -0.00112 -0.00064 -3.14144 3.13929 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.004327 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.312100e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 5 8 8 4 20 21 5 6 14 15 16 17 18 19 8 9 10 11 22 12 23 13 24 13 25 26 1.8911 1.8691 1.2572 1.4782 1.0235 1.0242 1.5466 1.5398 1.1148 1.102 1.1032 1.1065 1.1058 1.1039 1.4945 1.4223 1.42 1.409 1.0949 1.4103 1.0954 1.4155 1.0954 1.4152 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 20 3 3 3 5 5 6 1 1 1 4 4 15 4 4 4 17 17 18 8 8 9 1 1 2 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 20 21 21 5 6 14 6 14 14 4 15 16 15 16 16 17 18 19 18 19 19 9 10 10 2 7 7 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 98.1403 114.7617 114.6542 112.7916 106.4256 109.3313 112.81 112.0651 107.6049 108.6362 112.8335 106.3572 105.7765 111.1028 110.4806 110.0827 110.919 110.0336 110.6252 108.4133 107.9489 108.8289 117.5027 123.0447 119.4525 121.1699 115.4421 123.3849 120.2589 118.4792 121.2618 120.1203 120.1345 119.7449 120.0519 119.9021 120.0461 120.192 119.8104 119.9976 119.9243 120.0731 120.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 20 20 20 21 21 21 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 15 16 2 7 5 6 14 5 6 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 86.481 -151.4652 -34.4136 2.4506 -178.1663 -156.8306 -35.6014 85.3908 70.2398 -168.531 -47.5388 -171.2902 69.3673 -53.1149 69.2451 -50.0975 -172.5796 -50.1203 -169.4629 68.0549 64.6479 -55.3069 -175.5915 -177.6064 62.4388 -57.8458 -58.8483 -178.8031 60.9123 -176.1194 3.2484 4.0389 -176.5932 -179.9975 0.0905 -0.1499 179.9381 179.9406 0.1293 0.1019 -179.7094 0.1056 -179.8883 -179.9849 0.0212 -0.01 -179.917 179.802 -0.105 -0.0126 179.9428 179.9813 -0.0634 -0.0353 -179.9907 179.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.17809999999997 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631505 0.000000 4.047512 4.778323 0.000000 2.730473 4.042523 1.493979 0.000000 1.815625 2.938423 2.434144 1.534403 0.000000 3.197162 5.211575 2.521243 1.535950 2.543630 0.000000 2.702351 2.411800 6.331848 5.144344 4.175959 5.796577 0.000000 1.804100 1.197786 4.974949 3.920049 2.839958 4.800855 1.477869 0.000000 3.891762 3.001315 7.136796 6.023243 5.221126 6.786861 1.405336 2.475329 0.000000 3.068157 3.564636 7.059023 5.766054 4.752929 6.110169 1.401870 2.512314 2.434271 0.000000 4.999803 4.366351 8.448048 7.261535 6.490818 7.878144 2.423391 3.761591 1.395919 2.805311 0.000000 4.393782 4.769323 8.385668 7.053669 6.124037 7.309370 2.419926 3.786002 2.800211 1.398479 2.425093 0.000000 5.202740 5.091933 9.002718 7.710652 6.873349 8.107606 2.794028 4.271487 2.421125 2.424672 1.399754 1.398257 0.000000 2.869295 3.894822 2.113003 1.124858 2.182783 2.180484 4.879918 3.769628 5.540179 5.661201 6.757127 6.859778 7.336603 0.000000 2.409517 3.626301 2.784090 2.206306 1.104597 2.792046 4.795807 3.523022 5.972871 5.149526 7.195062 6.532097 7.433523 3.123145 0.000000 2.437082 2.344894 2.599333 2.187688 1.117039 3.508909 4.179061 2.710649 5.059864 4.992419 6.413112 6.361628 6.968031 2.561576 1.779115 0.000000 4.183577 6.079610 2.771593 2.189813 3.501569 1.095010 6.677576 5.713285 7.561078 7.037258 8.628989 8.179950 8.905798 2.546351 3.795866 4.349874 0.000000 3.585250 5.654163 2.852877 2.199475 2.791074 1.094707 6.280134 5.257620 7.401155 6.445776 8.487182 7.675085 8.607202 3.112550 2.588280 3.794069 1.767493 0.000000 2.814946 5.154143 3.473732 2.191041 2.850038 1.097910 5.269335 4.511344 6.267383 5.431197 7.233990 6.529819 7.348146 2.509107 3.185156 3.886364 1.757236 1.761536 0.000000 4.426071 5.285133 1.014930 2.092486 2.711578 2.726969 6.845974 5.469502 7.772616 7.448793 9.079283 8.807495 9.539405 2.979888 2.641686 2.961912 3.028040 2.651311 3.758642 0.000000 4.790052 5.574662 1.015193 2.084574 3.335528 2.776129 7.041454 5.745281 7.756048 7.793394 9.039630 9.075009 9.633224 2.381209 3.737296 3.528552 2.613749 3.228050 3.751230 1.633385 0.000000 4.212254 2.800505 6.897459 5.936850 5.240140 6.886673 2.166085 2.671693 1.091828 3.421024 2.164221 3.891972 3.413716 5.344014 6.092465 4.897388 7.591212 7.575022 6.498053 7.609324 7.464441 0.000000 2.771272 3.813560 6.773286 5.483771 4.398506 5.667813 2.173575 2.750845 3.428380 1.092076 3.897310 2.158603 3.411251 5.582914 4.586914 4.793215 6.653242 5.838523 5.001101 7.030052 7.552070 4.328328 0.000000 5.942068 5.078467 9.165971 8.035564 7.347422 8.714573 3.411464 4.631131 2.156954 3.894527 1.089219 3.411901 2.161789 7.431049 8.114066 7.189332 9.403423 9.388439 8.091223 9.857909 9.703012 2.492212 4.986509 0.000000 5.019142 5.686453 9.063919 7.699783 6.764862 7.784304 3.407195 4.666497 3.889458 2.157476 3.411866 1.089258 2.159988 7.596823 7.047241 7.107749 8.661176 8.050936 6.945942 9.409704 9.761937 4.981205 2.479555 4.310973 0.000000 6.245279 6.165328 10.062079 8.748772 7.943244 9.081745 3.883971 5.361390 3.407823 3.411354 2.160503 2.159848 1.089946 8.351634 8.489269 8.056825 9.852049 9.581710 8.272575 10.603607 10.671103 4.313438 4.308513 2.488555 2.487394 0.000000 1.8985756 0.3021733 0.2812596 -9.92770 -9.91822 -9.91766 -9.91706 -9.91697 -9.91532 -9.91525 -9.88169 -7.68949 -5.71194 -5.70597 -5.70048 -1.00041 -0.81363 -0.79994 -0.74248 -0.70875 -0.69242 -0.66436 -0.61777 -0.57676 -0.56024 -0.52803 -0.50392 -0.46158 -0.44092 -0.43718 -0.42114 -0.40551 -0.40114 -0.39334 -0.38898 -0.38144 -0.36925 -0.36290 -0.34775 -0.33533 -0.32735 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74104 1.22735 0.97759 1.00785 1.07446 0.84503 1.79101 1.79894 1.80716 0.21159 0.21049 0.20973 0.61054 0.70898 0.80801 0.34428 0.58632 0.88348 1.13245 0.85920 0.97507 0.83814 1.28327 1.10924 1.01604 0.37792 0.18893 0.34531 1.15941 0.83101 0.84519 0.78057 0.93597 1.17391 0.94857 0.19507 0.52642 0.13544 1.17443 0.81421 0.73343 0.52918 0.81184 0.84474 0.90620 0.02249 0.05416 0.19425 1.17429 0.81413 0.71948 0.78404 0.81357 0.94437 0.91472 0.10218 0.24813 0.19760 1.17424 0.81431 0.72808 0.66827 0.92306 0.87794 0.92058 0.24530 0.13279 0.20947 1.17432 0.81391 0.75769 0.39380 0.88079 0.88789 0.86015 -0.10872 -0.06578 0.00257 1.17451 0.81374 0.78370 0.54171 0.92563 0.87865 0.72869 0.08979 0.09451 0.22875 1.17438 0.81400 0.75565 0.54529 0.89968 0.88137 0.83837 0.09687 0.20524 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AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739837 0.000000 4.149122 4.208555 0.000000 2.870226 3.448128 1.478206 0.000000 1.891116 2.899771 2.422798 1.546587 0.000000 3.388882 4.729172 2.462300 1.539775 2.559692 0.000000 2.850890 2.425283 6.102134 4.926087 4.254325 5.703793 0.000000 1.869145 1.257189 4.660087 3.567470 2.840959 4.539647 1.494548 0.000000 4.173407 2.851747 6.923489 5.901050 5.324950 6.833497 1.422274 2.493943 0.000000 3.113485 3.711983 6.900490 5.573927 4.876971 6.023846 1.419997 2.562140 2.454661 0.000000 5.302618 4.260238 8.288833 7.206293 6.637764 8.021996 2.455189 3.798910 1.409037 2.830583 0.000000 4.517456 4.877054 8.270048 6.941620 6.285053 7.345877 2.452620 3.843646 2.827119 1.410324 2.450523 0.000000 5.444498 5.099397 8.887737 7.658971 7.048198 8.248261 2.834604 4.327964 2.446775 2.449328 1.415516 1.415185 0.000000 2.940052 2.924273 2.169263 1.114835 2.162812 2.170454 4.364402 3.118782 5.202470 5.115917 6.480816 6.411639 7.004549 0.000000 2.442212 3.902357 2.759686 2.198512 1.101956 2.751433 5.083701 3.749795 6.226442 5.536420 7.498526 6.937735 7.807598 3.087857 0.000000 2.434711 2.375883 2.616224 2.191559 1.103196 3.512032 4.182950 2.709280 5.035799 5.056135 6.407315 6.423717 7.003568 2.555042 1.807266 0.000000 4.342030 5.361027 2.766922 2.193575 3.523080 1.106462 6.380293 5.274673 7.414236 6.727362 8.574045 7.988597 8.831116 2.510702 3.795316 4.360581 0.000000 3.851817 5.430284 2.678323 2.181806 2.829066 1.105799 6.446051 5.233630 7.634037 6.706350 8.838818 8.052868 9.025790 3.092668 2.574390 3.794170 1.794435 0.000000 2.948108 4.716949 3.425367 2.187909 2.800667 1.103884 5.203164 4.247711 6.426543 5.297699 7.503451 6.564201 7.565530 2.518496 3.034066 3.839390 1.787629 1.797020 0.000000 4.959680 5.087454 1.023515 2.121338 3.330913 2.572731 6.913628 5.519478 7.728165 7.662071 9.067847 9.012026 9.645422 2.690304 3.572242 3.631819 2.484042 2.728876 3.644123 0.000000 4.467426 3.895678 1.024235 2.120679 2.760816 3.385510 6.055506 4.603246 6.698387 7.026548 8.091180 8.364827 8.836024 2.468928 3.247874 2.527823 3.662136 3.678054 4.260185 1.705531 0.000000 4.510280 2.497170 6.631383 5.800867 5.297121 6.916769 2.169488 2.659447 1.094869 3.437752 2.187533 3.921769 3.447542 5.067493 6.254370 4.821498 7.449353 7.722882 6.677820 7.438665 6.256150 0.000000 2.625468 4.053130 6.619448 5.228725 4.504180 5.455205 2.185893 2.801595 3.450044 1.095414 3.925983 2.172995 3.439828 4.937945 5.010920 4.891666 6.217093 6.040549 4.632493 7.346183 6.892884 4.343314 0.000000 6.288962 4.913907 9.009774 8.019510 7.497480 8.917517 3.447082 4.666904 2.173488 3.925949 1.095366 3.443521 2.180866 7.241209 8.392323 7.166171 9.421233 9.760206 8.457890 9.779534 8.718170 2.523316 5.021347 0.000000 5.086495 5.843932 8.979169 7.593869 6.937538 7.815316 3.443973 4.731752 3.922334 2.173537 3.443105 1.095217 2.179925 7.130799 7.488234 7.192777 8.458336 8.467671 6.934182 9.687443 9.165187 5.016972 2.498269 4.348763 0.000000 6.500812 6.171903 9.971903 8.732614 8.135542 9.276627 3.930326 5.423583 3.439417 3.441108 2.181452 2.180398 1.095724 8.060523 8.878815 8.096517 9.833563 10.059363 8.555384 10.715680 9.919196 4.355952 4.342643 2.513033 2.510660 0.000000 1.8217394 0.3068079 0.2806721 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= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5309 LenP2D= 17306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -915.801903470889 -915.650183302202 0.151720168687 -915.999954542352 -0.349771240150 -916.064746123984 -0.064791581632 -916.116050708151 -0.051304584167 -916.119062063938 -0.003011355787 -916.119600948781 -0.000538884844 -916.119665665824 -0.000064717043 -916.119672591053 -0.000006925229 -916.119807333873 -0.000134742820 -916.119806792083 0.000000541790 -916.119807529377 -0.000000737294 -916.119807563557 -0.000000034180 -916.119807612772 -0.000000049215 -916.119807613956 -0.000000001183 -916.119807613998 -0.000000000042 -916.119807614040 -0.000000000042 -916.119807614 17 9.131555631424e+02 -3.840777152615e+03 1.167472215607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83446856e-03 -1.09401563e+00 2.04737746e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005185268 -0.037404524 -0.002209724 0.014775068 0.088705556 -0.003603059 -0.009077727 0.000768028 0.003944940 0.009131461 0.008548564 0.004947928 0.011981521 0.020955753 -0.003258424 -0.004721311 -0.006157198 0.005098312 0.001082237 0.007058713 0.000994859 -0.015922304 -0.062854297 0.002131158 0.001382597 0.009450973 0.003297196 0.002207507 -0.008146423 -0.006199070 -0.005290882 0.005142383 0.006864684 -0.002294322 -0.008094660 -0.005218296 -0.010853689 -0.003829290 0.002588584 0.002759613 -0.001256285 -0.011062792 0.002031559 -0.003035125 0.001094718 -0.002279521 -0.007643704 0.003700343 0.005454481 0.000402459 0.005348280 0.003379895 0.000835198 -0.008153274 -0.005238946 -0.003305548 0.000748766 0.004017124 -0.001392426 -0.014625975 0.006358759 0.001878073 0.012524287 0.001652922 0.001759443 0.000495848 0.002206694 0.000210190 -0.000861352 -0.002320669 0.001823344 0.002963973 -0.001580212 -0.003076076 -0.002245296 -0.003656586 -0.001343122 0.000693383 0.088705556 0.014409418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.139351963427 -916.139366851739 -0.000014888312 -916.139366692468 0.000000159271 -916.139366988556 -0.000000296089 -916.139367032509 -0.000000043953 -916.139367048156 -0.000000015647 -916.139367048464 -0.000000000308 -916.139367048560 -0.000000000096 -916.139367048579 -0.000000000019 -916.139367049 9 9.123922670346e+02 -3.825892721377e+03 1.160570539279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.091102 -18.768566 -13.971608 -10.009074 -9.934649 -9.932944 -9.924733 -9.924477 -9.921732 -9.920966 -9.920640 -9.919420 -9.882754 -7.692480 -5.714844 -5.710024 -5.703533 -0.965927 -0.804762 -0.793200 -0.724992 -0.702064 -0.690145 -0.658254 -0.611278 -0.575595 -0.557874 -0.520249 -0.499106 -0.459444 -0.443692 -0.429409 -0.415612 -0.411894 -0.403492 -0.391724 -0.387993 -0.374372 -0.371584 -0.346625 -0.329646 -0.327851 -0.326251 -0.315236 -0.310089 -0.301052 -0.290453 -0.244728 -0.240753 -0.221259 -0.215459 -0.176867 -0.097562 -0.051167 -0.008935 0.003676 0.026693 0.080254 0.096207 0.096850 0.115212 0.116041 0.121698 0.122190 0.130161 0.131655 0.152107 0.158629 0.160600 0.168623 0.180501 0.197425 0.203429 0.204698 0.213517 0.217276 0.235920 0.258101 0.262821 0.266731 0.275842 0.286408 0.295265 0.307212 0.310330 0.321839 0.334125 0.342530 0.346417 0.354655 0.358935 0.370762 0.373733 0.381361 0.387492 0.392839 0.399752 0.408515 0.424019 0.432003 0.439415 0.452216 0.468442 0.487007 0.491697 0.510605 0.526194 0.537298 0.560322 0.593911 0.597446 0.611234 0.620300 0.639611 0.654023 0.694951 0.699201 0.716304 0.745718 0.766911 0.784409 0.832976 0.866292 0.877513 0.901058 0.944027 0.954817 0.966285 0.976474 0.985503 0.993740 1.024449 1.041004 1.078259 1.092246 1.113281 1.136042 1.152493 1.176114 1.200817 1.247799 1.259251 1.291236 1.314997 1.398265 1.467317 1.669914 5.146761 5.163378 5.302213 7.465977 22.269386 22.483985 22.494289 22.540136 22.582591 22.621663 22.644716 22.659933 22.666475 22.760137 31.471561 41.532526 191.720916 121.095963 29.116908 22.049757 15.955955 15.953997 15.961538 15.956181 15.954516 15.955679 15.955244 15.955269 15.956362 15.956634 18.392254 17.453208 17.460712 17.470393 2.646455 1.722430 1.516362 1.895901 1.642074 1.620453 1.698014 1.549571 1.647478 1.526130 1.445013 1.342582 1.454412 1.202319 1.348176 1.320257 1.456197 1.372684 1.567323 1.203229 1.449922 1.504851 1.402837 1.187490 1.229118 1.466095 1.413589 1.216520 1.304225 1.834903 1.316901 1.224125 2.341420 1.899714 1.626793 1.766630 1.394032 1.787048 2.031260 2.492017 1.265308 1.646774 1.352240 1.311131 1.105450 1.167168 1.097755 1.214870 1.192922 1.332907 1.351387 1.320595 0.977270 1.354733 1.474608 1.203430 1.140221 1.159314 1.364146 1.508033 1.437102 1.358116 1.485930 1.234438 1.504593 1.816787 1.508508 1.619720 1.334722 1.580682 1.637428 1.559885 1.436849 1.709164 1.541068 1.707574 1.560139 1.948089 1.797287 1.790982 1.977587 2.441732 2.296795 2.111896 2.249113 1.692513 2.087390 1.743664 2.165454 2.420864 2.725533 2.292768 2.193732 2.103139 3.346510 2.113450 2.562331 2.056617 2.218070 2.857899 2.328214 2.685245 2.650278 2.636536 2.473508 2.812247 2.936920 2.876098 3.059747 3.093993 2.970445 3.023811 2.945659 2.855038 2.914980 3.030514 2.800686 2.705832 2.615735 2.758579 2.902323 2.595100 2.831469 2.723631 2.874426 2.711399 2.848432 3.232350 2.891524 5.117988 13.849131 13.872089 13.871589 29.774663 57.410758 57.410943 57.413392 57.405788 57.400873 57.396519 57.377091 57.389851 57.395653 57.380560 80.073151 105.844217 495.275692 9.123922670346D+02 PT3775.700S 2018-03-29T11:50:35.000+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 S O N C C C C C C C C C C H H H H H H H H H H H H H 0.156153 -0.125572 -0.531568 -0.084921 -0.712502 -0.694047 0.403392 -0.259692 -0.387010 -0.323116 -0.218527 -0.227963 -0.226941 0.232720 0.256839 0.328079 0.218159 0.209122 0.237362 0.251151 0.265203 0.263282 0.259804 0.237783 0.236249 0.236561 0.00000 -9.93294 -9.92473 -9.92448 -9.92173 -9.92097 -9.92064 -9.91942 -9.88275 -7.69248 -5.71484 -5.71002 -5.70353 -0.96593 -0.80476 -0.79320 -0.72499 -0.70206 -0.69015 -0.65825 -0.61128 -0.57559 -0.55787 -0.52025 -0.49911 -0.45944 -0.44369 -0.42941 -0.41561 -0.41189 -0.40349 -0.39172 -0.38799 -0.37437 -0.37158 -0.34663 -0.32965 -0.32785 -0.32625 -0.31524 -0.31009 -0.30105 -0.29045 -0.24473 -0.24075 -0.22126 -0.21546 -0.17687 -0.09756 -0.05117 -0.00894 0.00368 0.02669 0.08025 0.09621 0.09685 0.11521 0.11604 0.12170 0.12219 0.13016 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 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0.52639 0.91476 0.88239 0.80902 0.04147 0.09145 0.21072 1.17441 0.81413 0.75565 0.52423 0.90553 0.89466 0.80585 0.00819 0.16325 0.18339 1.17445 0.81415 0.76008 0.52683 0.93184 0.87031 0.78977 0.15248 0.04253 0.16023 0.51574 0.24605 0.50784 0.22301 0.50514 0.20453 0.51100 0.27828 0.50806 0.27071 0.50805 0.26215 0.50102 0.22078 0.50179 0.22269 0.51049 0.21595 0.51305 0.23685 0.51514 0.25044 0.51513 0.25180 0.51519 0.25048 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 S O N C C C C C C C C C C H H H H H H H H H H H H H 0.123850 -0.192216 -0.604452 -0.033684 -0.662929 -0.691065 0.409290 -0.249947 -0.350542 -0.314320 -0.220655 -0.229296 -0.222664 0.238207 0.269150 0.290338 0.210716 0.221228 0.229795 0.278199 0.275513 0.273558 0.250104 0.234428 0.233063 0.234330 0.00000 -4.45866688e-01 -4.66838192e-01 4.54369366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1333 -1.1866 1.1549 2.0065 -68.3039 -83.7695 -86.5177 0.5643 3.2021 3.1494 11.2264 -4.2391 -6.9873 0.5643 3.2021 3.1494 -95.4686 28.8560 46.1704 -30.2854 -1.1026 59.3661 -17.1924 12.6519 13.9928 -6.1095 -3962.5602 -571.9168 -403.6574 23.0745 288.5942 40.1010 -68.7093 153.3043 -82.7049 -770.4541 -775.7859 -156.2151 38.3698 66.4339 -8.4401 0 -916.139367 6.028E-9 1.44E-5 8.3465615,-3.1516634,-5.1948981,0.4195462,2.3806758,2.3414844 C01 [X(C10H13N1O1S1)] -0.4458667 -0.4668382 0.4543694 @ 0.000002913 -0.000006343 -0.000016851 -0.000009528 -0.000046755 -0.000011404 -0.000024310 -0.000015230 0.000039765 0.000009836 0.000012529 -0.000013806 -0.000013561 0.000003486 0.000018047 -0.000004714 -0.000029702 -0.000014926 -0.000005405 -0.000016830 -0.000010574 0.000015852 0.000063446 0.000038917 -0.000003910 -0.000000578 0.000007268 0.000011138 0.000017867 -0.000005967 0.000003334 -0.000000121 0.000001210 -0.000004793 0.000008599 -0.000008030 -0.000001089 -0.000000712 -0.000007106 -0.000002657 -0.000007179 0.000001713 0.000001100 0.000007530 -0.000001108 0.000005459 0.000003433 0.000004741 -0.000002524 -0.000004865 -0.000004619 -0.000001018 0.000003728 -0.000000885 -0.000002659 0.000002068 -0.000007496 0.000023705 -0.000009807 -0.000001431 0.000000771 0.000008959 0.000012553 0.000000830 -0.000004700 0.000010972 0.000000862 0.000005298 -0.000010119 0.000000838 -0.000004086 0.000004316 -0.000000398 0.000008502 -0.000016045 -0.000000074 0.000001467 -0.000009136 182.17809999999997 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000284773 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5236.inp" -scrdir="/scratch/" chk=000284773-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 000284773 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 32 16 14 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 14.0030740 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 2 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 (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| 0.000132 0.000037 0.085743 0.033875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.187975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.7905565507 164 376 164 52 52 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 26 26 26 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 0 182.17809999999997 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739836 0.000000 4.149121 4.208554 0.000000 2.870226 3.448128 1.478207 0.000000 1.891116 2.899771 2.422797 1.546586 0.000000 3.388881 4.729171 2.462300 1.539774 2.559691 0.000000 2.850890 2.425284 6.102135 4.926088 4.254325 5.703793 0.000000 1.869145 1.257189 4.660088 3.567470 2.840959 4.539646 1.494548 0.000000 4.173407 2.851747 6.923489 5.901050 5.324950 6.833496 1.422274 2.493943 0.000000 3.113485 3.711983 6.900491 5.573927 4.876972 6.023846 1.419996 2.562140 2.454660 0.000000 5.302618 4.260238 8.288833 7.206293 6.637764 8.021996 2.455189 3.798910 1.409037 2.830583 0.000000 4.517456 4.877054 8.270048 6.941620 6.285053 7.345877 2.452619 3.843646 2.827119 1.410324 2.450523 0.000000 5.444499 5.099398 8.887738 7.658972 7.048199 8.248261 2.834604 4.327965 2.446776 2.449328 1.415516 1.415186 0.000000 2.940052 2.924273 2.169263 1.114835 2.162811 2.170454 4.364402 3.118782 5.202470 5.115918 6.480816 6.411639 7.004550 0.000000 2.442212 3.902356 2.759686 2.198512 1.101955 2.751432 5.083701 3.749795 6.226442 5.536420 7.498525 6.937735 7.807599 3.087856 0.000000 2.434710 2.375883 2.616223 2.191559 1.103196 3.512032 4.182950 2.709280 5.035798 5.056136 6.407315 6.423717 7.003568 2.555042 1.807266 0.000000 4.342030 5.361026 2.766922 2.193574 3.523080 1.106462 6.380293 5.274673 7.414236 6.727363 8.574044 7.988597 8.831116 2.510702 3.795316 4.360581 0.000000 3.851817 5.430284 2.678323 2.181806 2.829066 1.105799 6.446051 5.233630 7.634037 6.706351 8.838818 8.052868 9.025791 3.092668 2.574390 3.794170 1.794436 0.000000 2.948108 4.716949 3.425367 2.187908 2.800667 1.103884 5.203164 4.247711 6.426543 5.297700 7.503451 6.564201 7.565531 2.518496 3.034065 3.839390 1.787629 1.797019 0.000000 4.959679 5.087454 1.023515 2.121337 3.330913 2.572730 6.913627 5.519477 7.728164 7.662071 9.067846 9.012025 9.645422 2.690304 3.572242 3.631819 2.484042 2.728877 3.644123 0.000000 4.467426 3.895678 1.024235 2.120679 2.760816 3.385509 6.055506 4.603247 6.698387 7.026548 8.091180 8.364827 8.836024 2.468928 3.247874 2.527824 3.662136 3.678055 4.260185 1.705531 0.000000 4.510280 2.497171 6.631384 5.800868 5.297122 6.916770 2.169488 2.659447 1.094869 3.437753 2.187533 3.921769 3.447542 5.067494 6.254370 4.821498 7.449353 7.722883 6.677821 7.438665 6.256151 0.000000 2.625469 4.053130 6.619449 5.228725 4.504180 5.455205 2.185892 2.801595 3.450043 1.095414 3.925982 2.172994 3.439828 4.937945 5.010920 4.891667 6.217093 6.040550 4.632493 7.346183 6.892884 4.343314 0.000000 6.288962 4.913908 9.009775 8.019511 7.497481 8.917517 3.447082 4.666904 2.173488 3.925948 1.095366 3.443521 2.180866 7.241209 8.392323 7.166171 9.421233 9.760206 8.457890 9.779534 8.718171 2.523316 5.021346 0.000000 5.086495 5.843932 8.979169 7.593869 6.937538 7.815316 3.443973 4.731752 3.922334 2.173537 3.443105 1.095217 2.179925 7.130799 7.488234 7.192777 8.458335 8.467671 6.934182 9.687442 9.165187 5.016972 2.498269 4.348763 0.000000 6.500813 6.171904 9.971904 8.732615 8.135542 9.276628 3.930327 5.423583 3.439417 3.441109 2.181453 2.180399 1.095724 8.060524 8.878815 8.096518 9.833564 10.059363 8.555385 10.715680 9.919197 4.355953 4.342643 2.513033 2.510661 0.000000 C10H13NOS 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 0 182.17809999999997 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:26SO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s4;;s1s2s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s3;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8217397 0.3068079 0.2806721 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= 5886 NPrTT= 29231 LenC2= 5309 LenP2D= 17306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -915.819159846037 -915.503098127062 0.316061718974 -915.982111860267 -0.479013733205 -916.087215472471 -0.105103612204 -916.132910647099 -0.045695174628 -916.137987329707 -0.005076682608 -916.139226765997 -0.001239436290 -916.139313504792 -0.000086738796 -916.139324837684 -0.000011332892 -916.139369961783 -0.000045124099 -916.139367878832 0.000002082951 -916.139370359855 -0.000002481023 -916.139370390271 -0.000000030416 -916.139370446454 -0.000000056183 -916.139370449733 -0.000000003279 -916.139370449915 -0.000000000183 -916.139370449938 -0.000000000022 -916.139370449945 -0.000000000008 -916.139370450 18 9.123922577087e+02 -3.825892586110e+03 1.160570401401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.96D+02 9.10D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.96D+02 2.63D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 6.14D-01 1.13D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 2.33D-04 1.45D-03. 52 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 2.84D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.28D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 5.45D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.214 -0.053 133.030 -13.178 2.624 74.651 346.386 1.430 314.513 -36.797 15.584 116.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.600S 2018-03-29T11:54:49.000+02:00 -88.09110 -18.76857 -13.97160 -10.00908 -9.93465 -9.93295 -9.92474 -9.92448 -9.92173 -9.92097 -9.92064 -9.91942 -9.88275 -7.69248 -5.71485 -5.71002 -5.70353 -0.96593 -0.80476 -0.79320 -0.72499 -0.70207 -0.69015 -0.65825 -0.61128 -0.57560 -0.55788 -0.52025 -0.49910 -0.45944 -0.44369 -0.42941 -0.41561 -0.41190 -0.40349 -0.39173 -0.38800 -0.37438 -0.37159 -0.34663 -0.32965 -0.32785 -0.32625 -0.31524 -0.31009 -0.30105 -0.29045 -0.24473 -0.24075 -0.22126 -0.21546 -0.17686 -0.09756 -0.05118 -0.00894 0.00367 0.02669 0.08026 0.09620 0.09686 0.11521 0.11605 0.12170 0.12219 0.13016 0.13166 0.15211 0.15862 0.16060 0.16863 0.18050 0.19742 0.20343 0.20469 0.21352 0.21727 0.23591 0.25809 0.26280 0.26671 0.27583 0.28640 0.29528 0.30720 0.31033 0.32185 0.33413 0.34254 0.34641 0.35467 0.35894 0.37075 0.37373 0.38133 0.38748 0.39284 0.39977 0.40851 0.42401 0.43201 0.43941 0.45222 0.46845 0.48699 0.49169 0.51060 0.52619 0.53730 0.56033 0.59391 0.59744 0.61124 0.62027 0.63960 0.65411 0.69494 0.69920 0.71633 0.74572 0.76691 0.78440 0.83294 0.86629 0.87750 0.90105 0.94402 0.95481 0.96628 0.97645 0.98550 0.99374 1.02445 1.04101 1.07825 1.09224 1.11325 1.13604 1.15247 1.17612 1.20079 1.24779 1.25925 1.29124 1.31498 1.39827 1.46733 1.66990 5.14675 5.16338 5.30222 7.46597 22.26938 22.48398 22.49429 22.54014 22.58259 22.62166 22.64471 22.65993 22.66648 22.76014 31.47156 41.53252 191.72092 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 S O N C C C C C C C C C C H H H H H H H H H H H H H 0.123760 -0.192183 -0.604422 -0.033765 -0.662875 -0.691019 0.409244 -0.249963 -0.350514 -0.314231 -0.220637 -0.229327 -0.222643 0.238192 0.269159 0.290324 0.210706 0.221227 0.229793 0.278197 0.275504 0.273557 0.250107 0.234419 0.233078 0.234313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.123760 -0.192183 -0.050720 0.204427 -0.103392 -0.029294 0.409244 -0.249963 -0.076957 -0.064124 0.013781 0.003751 0.011670 0.00000 -4.76864400e-01 -2.18202026e-01 5.90196036e-01 2.13213699e+02 -5.27272715e-02 1.33029825e+02 -1.31782496e+01 2.62437386e+00 7.46514996e+01 -6.9260 -2.7125 -0.0001 0.0003 0.0012 11.9292 25.0938 34.2253 48.1774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8073 34.1481 48.1525 61.2572 142.4707 159.4320 186.3177 207.6921 235.8180 277.9904 291.7023 364.6898 387.3198 397.4455 409.4229 429.4561 449.9398 522.5889 580.8536 612.7706 630.6674 669.7267 691.7068 697.0626 783.9657 821.2852 856.6532 867.8929 884.2756 945.3953 957.4512 989.2340 989.4117 996.1623 1006.7001 1025.8606 1078.2583 1087.5845 1126.8835 1174.5659 1186.1851 1204.0452 1210.3597 1229.6240 1270.2286 1319.6755 1338.2691 1370.6448 1380.9674 1388.1042 1411.4051 1435.6548 1472.6882 1476.3370 1477.6999 1573.8760 1601.0500 1608.2321 1636.5898 2912.1949 2978.3244 3032.8309 3071.8685 3091.5340 3118.1485 3130.6021 3139.4148 3149.9761 3161.0106 3171.1668 3466.3352 3597.4824 3.8914 5.0077 6.3489 3.2996 4.6325 4.6878 4.0752 1.0952 1.3212 2.0436 5.7069 3.7827 2.3105 2.8086 8.1754 3.8838 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