Gaussian 09 GINC-KIMIK2029 CBGUSER 000299073 EM64L-G09RevD.01 20-Apr-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 216.1728999999999 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,5,6,2,3,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s8;s7;s9;s1s2s5;s10s11;s5;s5;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29129.inp" -scrdir="/scratch/" chk=000299073.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 000299073 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 13 14 14 14 15 15 15 7 12 12 6 6 12 14 15 9 8 10 9 16 11 13 17 13 18 19 20 21 22 23 24 25 1.7592 1.8251 1.2091 1.2213 1.2184 1.3711 1.4772 1.4821 1.4812 1.3954 1.3989 1.4032 1.1012 1.4043 1.4001 1.0932 1.3958 1.0958 1.0906 1.1032 1.1067 1.1063 1.109 1.1026 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 12 14 3 3 4 1 1 8 7 7 9 6 6 8 7 7 13 9 9 13 1 1 2 10 10 11 5 5 5 20 20 21 5 5 5 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 15 15 4 9 9 8 10 10 9 16 16 8 11 11 13 17 17 13 18 18 2 5 5 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 103.4764 123.0821 119.3769 117.513 124.8747 117.2925 117.831 121.6195 116.7303 121.5897 117.9701 121.8448 120.1722 119.3751 119.1133 121.5114 119.4559 120.7758 119.7681 119.1924 119.7416 121.0657 121.5588 112.0597 126.377 120.2764 119.8879 119.8345 110.7757 111.184 111.3433 107.1979 107.3418 108.827 110.3795 110.5929 110.7968 107.8339 107.8434 109.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 3 3 4 4 1 1 10 10 1 1 8 8 7 7 16 16 6 6 8 8 7 7 17 17 9 9 18 18 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 10 2 5 1 2 1 2 20 21 22 20 21 22 23 24 25 23 24 25 8 11 8 11 9 16 9 16 13 17 13 17 6 11 6 11 13 18 13 18 11 19 11 19 10 19 10 19 -45.9923 136.7948 9.122 -171.5994 0.1149 179.3514 -177.9143 1.3222 178.1716 59.0815 -62.4536 -3.7648 -122.8548 115.61 -1.2685 -120.5165 118.1213 -179.4067 61.3453 -60.0168 173.9194 -6.2175 -6.539 173.324 -176.4929 4.8107 0.5847 -178.1116 176.415 -3.7664 -0.7989 179.0198 179.6505 -0.2091 -1.6304 178.5099 -179.8061 0.3842 0.0539 -179.7558 0.6266 -179.7878 -179.1939 0.3917 -0.2626 -179.8485 179.5445 -0.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5812 LenP2D= 19011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.19D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00398 0.00595 0.00689 0.00731 0.01266 0.01659 0.01770 0.02015 0.02057 0.02087 0.02093 0.02115 0.02200 0.02268 0.02352 0.05675 0.07044 0.07235 0.07491 0.07519 0.10542 0.12186 0.15167 0.15739 0.15910 0.15962 0.16060 0.16189 0.16219 0.16301 0.16982 0.17382 0.18346 0.20503 0.21829 0.22293 0.23376 0.24451 0.24840 0.25106 0.25407 0.26624 0.28038 0.31854 0.32726 0.32927 0.33052 0.33205 0.33377 0.33456 0.33713 0.34198 0.34583 0.34759 0.35148 0.36523 0.37755 0.38477 0.42187 0.44133 0.44940 0.45969 0.46104 0.50147 0.53477 0.65921 0.94751 0.95413 RFO step: Lambda=-2.36083231D-08. 1 2 0.00107472 0.00000057 0.00000043 0.00000018 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 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 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 3.46765 3.63772 2.36952 2.44118 2.43740 2.60008 2.78272 2.79515 2.81012 2.66527 2.67457 2.66517 2.06204 2.66888 2.67373 2.06844 2.66277 2.06510 2.06819 2.08697 2.08151 2.09185 2.07798 2.08959 2.09031 1.73513 2.18167 2.06709 2.03232 2.16462 2.05635 2.06221 2.11747 2.05958 2.10480 2.05906 2.13282 2.09128 2.06871 2.07168 2.14275 2.09536 2.08731 2.10049 2.06277 2.08682 2.13359 2.11673 1.97176 2.19456 2.10152 2.08854 2.09306 1.90024 1.93769 1.94771 1.88232 1.89496 1.89931 1.90157 1.92319 1.92324 1.90655 1.90732 1.90184 -0.97202 2.22462 0.13287 -3.02511 0.01270 3.13703 -3.05680 0.06754 2.52004 0.45039 -1.67178 -0.69236 -2.76201 1.39901 -0.01064 -2.10209 2.08179 -3.08628 1.10545 -0.99386 3.11457 -0.03747 -0.03020 3.10094 -3.09044 0.05895 -0.00531 -3.13910 3.07987 -0.06866 -0.00710 3.12756 3.14099 0.01030 -0.00821 -3.13890 -3.13326 0.00893 -0.00259 3.13960 0.01507 -3.13840 -3.11953 0.01018 -0.01021 -3.13990 3.13077 0.00108 0.00001 -0.00004 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00004 0.00006 0.00002 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00004 -0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00010 -0.00007 0.00000 0.00001 -0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00029 -0.00031 -0.00011 -0.00017 -0.00002 -0.00008 -0.00064 -0.00070 -0.00081 -0.00090 -0.00082 -0.00020 -0.00028 -0.00021 0.00049 0.00048 0.00049 -0.00008 -0.00009 -0.00008 -0.00025 -0.00029 -0.00029 -0.00032 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00008 0.00001 0.00004 0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00007 -0.00005 0.00003 -0.00008 0.00003 0.00001 0.00003 0.00007 -0.00008 -0.00005 0.00000 0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00011 -0.00011 0.00005 0.00007 0.00006 0.00000 -0.00006 -0.00010 0.00010 0.00001 -0.00003 0.00001 0.00003 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00014 -0.00002 -0.00002 0.00009 0.00005 -0.00007 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00051 -0.00085 0.00013 0.00017 0.00001 0.00005 -0.00005 -0.00001 -0.00001 0.00006 0.00012 0.00005 0.00013 0.00019 0.00102 0.00102 0.00098 0.00097 0.00096 0.00092 -0.00029 -0.00027 -0.00035 -0.00033 -0.00021 -0.00026 0.00014 0.00009 0.00019 0.00025 -0.00014 -0.00008 0.00002 0.00000 0.00007 0.00004 -0.00016 -0.00001 -0.00014 0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00014 0.00010 -0.00002 -0.00006 0.00001 -0.00017 0.00005 -0.00001 0.00002 0.00011 -0.00002 -0.00003 0.00006 0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00008 0.00009 0.00004 0.00009 -0.00001 -0.00009 -0.00013 0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00009 -0.00001 0.00011 -0.00003 -0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00079 -0.00116 0.00002 -0.00001 0.00000 -0.00003 -0.00069 -0.00072 -0.00083 -0.00083 -0.00070 -0.00015 -0.00015 -0.00002 0.00151 0.00150 0.00147 0.00089 0.00087 0.00085 -0.00054 -0.00055 -0.00064 -0.00065 -0.00023 -0.00030 0.00014 0.00008 0.00019 0.00025 -0.00016 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00012 0.00007 -0.00013 0.00006 0.00003 0.00006 -0.00002 0.00000 0.00011 0.00008 -0.00008 -0.00011 3.46766 3.63756 2.36957 2.44118 2.43742 2.60019 2.78270 2.79512 2.81018 2.66529 2.67452 2.66513 2.06205 2.66886 2.67373 2.06844 2.66279 2.06509 2.06818 2.08698 2.08151 2.09184 2.07797 2.08961 2.09030 1.73506 2.18159 2.06718 2.03236 2.16471 2.05634 2.06212 2.11735 2.05973 2.10480 2.05904 2.13284 2.09128 2.06866 2.07169 2.14279 2.09535 2.08731 2.10050 2.06272 2.08687 2.13359 2.11670 1.97178 2.19458 2.10155 2.08852 2.09305 1.90032 1.93766 1.94762 1.88230 1.89507 1.89928 1.90154 1.92324 1.92324 1.90655 1.90730 1.90184 -0.97281 2.22346 0.13289 -3.02512 0.01270 3.13701 -3.05749 0.06682 2.51921 0.44956 -1.67248 -0.69251 -2.76216 1.39899 -0.00913 -2.10059 2.08326 -3.08540 1.10633 -0.99301 3.11403 -0.03802 -0.03084 3.10029 -3.09067 0.05866 -0.00517 -3.13902 3.08006 -0.06841 -0.00726 3.12745 3.14099 0.01031 -0.00815 -3.13883 -3.13338 0.00899 -0.00272 3.13965 0.01510 -3.13834 -3.11956 0.01019 -0.01010 -3.13981 3.13069 0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003923 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.377534e-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 1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 13 14 14 14 15 15 15 7 12 12 6 6 12 14 15 9 8 10 9 16 11 13 17 13 18 19 20 21 22 23 24 25 1.835 1.925 1.2539 1.2918 1.2898 1.3759 1.4726 1.4791 1.4871 1.4104 1.4153 1.4103 1.0912 1.4123 1.4149 1.0946 1.4091 1.0928 1.0944 1.1044 1.1015 1.107 1.0996 1.1058 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 12 14 3 3 4 1 1 8 7 7 9 6 6 8 7 7 13 9 9 13 1 1 2 10 10 11 5 5 5 20 20 21 5 5 5 23 23 24 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 15 15 4 9 9 8 10 10 9 16 16 8 11 11 13 17 17 13 18 18 2 5 5 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 99.4153 125.0008 118.4358 116.4436 124.0235 117.8203 118.156 121.3223 118.0055 120.5961 117.9753 122.2017 119.8215 118.5284 118.6983 122.7704 120.0554 119.5942 120.3492 118.188 119.5661 122.2459 121.2799 112.9736 125.739 120.4085 119.6643 119.9237 108.8759 111.0217 111.5954 107.8488 108.5735 108.8226 108.9518 110.1906 110.1935 109.2371 109.2811 108.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 3 3 4 4 1 1 10 10 1 1 8 8 7 7 16 16 6 6 8 8 7 7 17 17 9 9 18 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 8 10 2 5 1 2 1 2 20 21 22 20 21 22 23 24 25 23 24 25 8 11 8 11 9 16 9 16 13 17 13 17 6 11 6 11 13 18 13 18 11 19 11 19 10 19 10 -55.6927 127.4612 7.613 -173.326 0.7276 179.7388 -175.1415 3.8697 144.3877 25.8055 -95.7858 -39.6692 -158.2513 80.1573 -0.6095 -120.4409 119.2776 -176.8308 63.3378 -56.9437 178.4519 -2.1469 -1.7303 177.6708 -177.0692 3.3777 -0.3042 -179.8573 176.4633 -3.9339 -0.4067 179.1961 179.9655 0.5902 -0.4704 -179.8457 -179.5226 0.5114 -0.1483 179.8857 0.8637 -179.8169 -178.7361 0.5834 -0.5852 -179.9029 179.3798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 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8.833864 2.497023 3.673453 3.450057 1.798087 0.000000 4.746659 3.596199 9.235655 7.419407 2.130950 8.004243 5.997332 6.161232 7.449405 7.167762 8.442983 3.178221 8.306641 2.767088 1.106147 5.533597 7.336787 9.431216 9.228600 2.869347 3.822969 2.811458 1.798889 1.800388 0.000000 1.0200066 0.2747662 0.2308179 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5789 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.91D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1080.74537591382 -1080.45585300238 0.289522911439 -1080.97750073755 -0.521647735176 -1081.00492388195 -0.027423144393 -1081.12786232854 -0.122938446597 -1081.14785415845 -0.019991829908 -1081.15974101668 -0.011886858229 -1081.16487291286 -0.005131896174 -1081.16508244083 -0.000209527974 -1081.16510100163 -0.000018560803 -1081.16510276662 -0.000001764984 -1081.16515706249 -0.000054295870 -1081.16515682156 0.000000240927 -1081.16515714879 -0.000000327229 -1081.16515715562 -0.000000006831 -1081.16515727421 -0.000000118594 -1081.16515727866 -0.000000004447 -1081.16515727891 -0.000000000250 -1081.16515727890 0.000000000006 -1081.16515728 19 1.078026762910e+03 -4.686110879680e+03 1.455223039116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43233357e+00 1.52652469e+00 -6.05340385e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022950146 0.021142707 -0.031695955 -0.036569663 -0.041919033 0.050503574 -0.088474479 0.016975407 0.032063714 0.041639960 -0.086658143 -0.015932711 0.016532157 -0.003971666 0.000494170 0.038011336 0.057162171 -0.013274097 -0.006367364 -0.002229430 0.005695929 -0.005454107 -0.018423284 0.001580283 0.007989939 0.010248520 -0.001573782 -0.001352961 0.011250408 -0.000730813 -0.015601119 -0.003180155 0.004620432 0.036342354 0.021488092 -0.027537876 -0.003171618 0.008205704 -0.000419123 0.000616282 0.002891711 -0.001848248 -0.006032625 -0.002942555 0.004108895 -0.004075545 0.006119720 -0.001062555 0.001981670 -0.000369397 -0.000279597 0.001511753 -0.001259008 -0.000255426 -0.001006867 0.002344606 0.000139141 -0.001906851 -0.002901420 0.003062357 -0.000806818 -0.000724844 -0.000907726 -0.000261907 0.000885483 -0.000083650 0.000340186 0.004605768 -0.004573848 0.001719724 0.001641181 -0.000019977 0.001446419 -0.000382543 -0.002073111 0.088474479 0.021697483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.18784081818 -1081.18784855179 -0.000007733607 -1081.18784841626 0.000000135533 -1081.18784858443 -0.000000168174 -1081.18784858956 -0.000000005131 -1081.18784859540 -0.000000005837 -1081.18784859744 -0.000000002041 -1081.18784859746 -0.000000000023 -1081.18784859743 0.000000000037 -1081.18784860 9 1.077015234963e+03 -4.646576074334e+03 1.436176293961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74107 1.22731 0.97837 1.00717 1.07946 0.86561 1.79087 1.80427 1.79974 0.21192 0.20992 0.21096 0.60437 0.77393 0.71123 0.39935 0.76914 0.70444 1.13254 0.85916 0.97632 0.85817 1.19546 1.10245 1.07607 0.35151 0.35682 0.30313 1.13276 0.85883 0.99116 0.93081 0.90129 1.36414 1.02028 0.20982 0.44926 0.35077 1.13276 0.85882 0.99212 0.92970 1.24921 0.98143 1.05442 0.39426 0.24039 0.36696 1.15917 0.83118 0.82098 0.66575 0.94775 1.07995 1.05119 0.05428 0.27128 0.22237 1.15967 0.83046 0.89549 0.64849 0.96307 0.98477 0.95812 0.11829 0.13582 0.28422 1.17443 0.81403 0.74616 0.60612 0.83224 0.93452 0.80506 0.01302 -0.03118 0.20645 1.17439 0.81397 0.76019 0.54332 0.88604 0.97131 0.75319 0.00660 0.20121 0.18088 1.17441 0.81396 0.76946 0.36246 0.88864 0.83132 0.85113 -0.12890 -0.13202 0.19649 1.17444 0.81404 0.75986 0.54887 0.91273 0.93168 0.75184 0.04405 0.11646 0.20406 1.17439 0.81406 0.75676 0.56579 0.94801 0.90252 0.76194 0.16414 0.06575 0.20987 1.17459 0.81430 0.78438 0.36166 0.85001 0.80244 0.81662 0.05431 0.16646 0.14399 1.17441 0.81415 0.75703 0.51980 0.89690 0.94092 0.77026 -0.02088 0.10610 0.21679 1.17424 0.81443 0.73436 0.70426 0.89703 0.92512 0.87024 0.15238 0.19156 0.14176 1.17426 0.81438 0.73427 0.70594 0.92764 0.86651 0.89210 0.18904 0.15161 0.15918 0.50322 0.17801 0.51271 0.22766 0.50636 0.20476 0.51362 0.24461 0.51028 0.25738 0.50905 0.23265 0.50914 0.24368 0.50476 0.21475 0.51032 0.25417 0.51029 0.25564 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 S O O O N N C C C C C C C C C H H H H H H H H H H 0.110875 -0.211632 -0.209120 -0.200075 -0.103901 0.021593 -0.100837 -0.291094 0.373053 -0.258015 -0.363226 0.031227 -0.175484 -0.605375 -0.614928 0.318771 0.259628 0.288878 0.241777 0.232337 0.258300 0.247181 0.280495 0.235502 0.234071 0.00000 2.54760726e+00 1.54711164e+00 -5.39953217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4754 3.9324 -1.3724 7.6992 -79.5046 -93.8679 -97.4914 -16.9192 -0.0480 2.1271 10.7834 -3.5799 -7.2034 -16.9192 -0.0480 2.1271 145.8975 44.3954 31.7510 2.3701 28.9599 -5.3885 -8.9637 -3.3833 8.7164 -9.9633 -4167.6189 -1044.4448 -394.2490 -198.1620 193.0737 -46.1259 117.6920 157.8538 116.9864 -935.4705 -791.5143 -248.0795 60.3694 54.0385 22.6732 0 -1081.1878486 4.54E-9 1.85E-5 8.0171859,-2.6616049,-5.355581,-12.5789887,-0.0356516,1.5814466 C01 [X(C9H10N2O3S1)] 2.5476073 1.5471116 -0.5399532 @ 0.000032601 -0.000025319 0.000026311 -0.000012991 -0.000007806 0.000016462 -0.000023447 0.000014107 0.000005281 0.000034445 -0.000023865 -0.000022406 0.000063988 -0.000030961 -0.000003518 -0.000012537 0.000007530 -0.000000123 -0.000025508 0.000036709 -0.000010561 -0.000006684 -0.000027738 0.000010167 0.000022572 0.000028199 -0.000004233 0.000011387 -0.000014455 0.000006386 -0.000036282 -0.000024095 -0.000010591 -0.000051850 0.000044371 -0.000039076 0.000014813 0.000005125 0.000007082 -0.000005516 -0.000016882 -0.000001751 -0.000005081 0.000012542 0.000002995 0.000001116 0.000001408 -0.000006299 -0.000001224 -0.000001722 0.000002147 0.000006974 0.000002293 -0.000000967 -0.000001093 -0.000001435 0.000000326 0.000006326 0.000008061 0.000005355 -0.000006031 0.000007054 0.000008659 -0.000004526 0.000007060 0.000010135 -0.000004057 -0.000000642 -0.000008782 -0.000001291 -0.000001983 0.000006330 0.000003894 0.000002446 0.000000670 216.1728999999999 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,5,6,2,3,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s8;s7;s9;s1s2s5;s10s11;s5;s5;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000299073 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,5,6,2,3,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s8;s7;s9;s1s2s5;s10s11;s5;s5;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1150.inp" -scrdir="/scratch/" chk=000299073-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299073 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000036 0.076730 0.030930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.340360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.1967217605 178 412 178 59 59 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 25 25 25 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 0 216.1728999999999 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,5,6,2,3,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s8;s7;s9;s1s2s5;s10s11;s5;s5;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790056 0.000000 6.469728 5.907942 0.000000 5.405179 4.525730 2.279696 0.000000 2.768806 2.341106 8.035833 6.530730 0.000000 5.324986 4.753435 1.291818 1.289816 6.820821 0.000000 1.835002 2.975321 4.798691 4.180669 4.131224 3.775391 0.000000 2.836777 2.940030 3.648020 2.771363 4.629430 2.490720 1.410400 0.000000 4.130933 4.054971 2.381844 2.384340 5.958399 1.487053 2.417538 1.410347 0.000000 2.794522 4.107405 5.014452 5.018579 5.175070 4.279545 1.415322 2.454465 2.792496 0.000000 4.669912 4.969328 2.770164 3.652045 6.752065 2.494581 2.837020 2.477894 1.412308 2.450636 0.000000 1.925000 1.253897 6.689636 5.305348 1.375904 5.491392 2.868550 3.284991 4.590055 3.996995 5.395798 0.000000 4.122962 4.978576 4.178307 4.804074 6.404769 3.778751 2.451709 2.841848 2.420780 1.414878 1.409076 5.138276 0.000000 3.025373 3.696754 9.071039 7.605914 1.472552 7.847191 4.750547 5.493318 6.864582 5.651462 7.546090 2.527014 7.006499 0.000000 4.176662 2.827881 8.676215 7.042560 1.479131 7.482745 5.318447 5.577503 6.824221 6.392909 7.715562 2.453386 7.515100 2.509209 0.000000 3.016277 2.617460 3.969560 2.427117 4.297697 2.687411 2.195491 1.091182 2.170343 3.455847 3.455337 3.045721 3.932632 5.249783 5.092039 0.000000 2.896956 4.601401 6.086739 6.088146 5.242218 5.374009 2.175166 3.440854 3.886960 1.094570 3.442791 4.257521 2.182881 5.488226 6.534813 4.358362 0.000000 5.762421 5.911242 2.421917 3.969691 7.795529 2.689011 3.929321 3.454692 2.170695 3.454511 1.092801 6.431014 2.196107 8.627786 8.699464 4.336217 4.365172 0.000000 4.968749 5.939097 4.842218 5.776993 7.265240 4.664131 3.440830 3.936243 3.418554 2.175415 2.172990 6.054680 1.094439 7.782355 8.394336 5.027070 2.509614 2.538218 0.000000 3.996821 4.398392 9.994311 8.559653 2.107204 8.789669 5.670615 6.455303 7.795956 6.465363 8.422282 3.337159 7.820814 1.104378 2.628332 6.236338 6.202020 9.494564 8.534778 0.000000 2.501861 3.942732 8.883469 7.623498 2.131987 7.704173 4.280054 5.247312 6.574835 4.990172 7.089958 2.701835 6.390871 1.101485 3.423906 5.203265 4.677683 8.179283 7.082163 1.782870 0.000000 3.451950 4.240717 9.368538 7.738572 2.143284 8.106542 5.209059 5.817527 7.224173 6.223847 8.014518 3.112558 7.564763 1.106962 2.965142 5.433008 6.132590 9.095705 8.391573 1.795494 1.795947 0.000000 4.405048 2.340640 8.012413 6.386018 2.110322 6.864433 5.190770 5.222694 6.351214 6.292852 7.301240 2.497242 7.264740 3.430512 1.099618 4.687986 6.585885 8.218045 8.175473 3.669423 4.222224 3.883959 0.000000 4.806891 3.573313 9.468903 7.966528 2.130626 8.318218 5.976803 6.378398 7.583573 6.897613 8.354700 3.184853 8.038566 2.814315 1.105766 6.008882 6.908329 9.331851 8.833864 2.497023 3.673452 3.450057 1.798088 0.000000 4.746658 3.596199 9.235655 7.419406 2.130950 8.004243 5.997332 6.161232 7.449404 7.167762 8.442983 3.178222 8.306641 2.767088 1.106148 5.533597 7.336787 9.431216 9.228600 2.869347 3.822969 2.811458 1.798888 1.800389 0.000000 C9H10N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:14,15,13,11,10,8,9,7,12,5,6,2,3,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;s1;s7;s6s8;s7;s9;s1s2s5;s10s11;s5;s5;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0200067 0.2747662 0.2308180 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= 6555 NPrTT= 33240 LenC2= 5789 LenP2D= 18848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.91D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1080.74733138797 -1080.25901410164 0.488317286327 -1080.89386659236 -0.634852490720 -1080.96883563479 -0.074969042433 -1081.12592382189 -0.157088187096 -1081.08218230052 0.043741521372 -1081.16337462998 -0.081192329466 -1081.18722897757 -0.023854347590 -1081.18771944262 -0.000490465043 -1081.18781293825 -0.000093495632 -1081.18781955275 -0.000006614505 -1081.18783999094 -0.000020438187 -1081.18783360730 0.000006383640 -1081.18784026868 -0.000006661375 -1081.18784044830 -0.000000179627 -1081.18784062816 -0.000000179857 -1081.18784065113 -0.000000022972 -1081.18784065198 -0.000000000847 -1081.18784065206 -0.000000000086 -1081.18784065206 0.000000000004 -1081.18784065 20 1.077015184063e+03 -4.646575876281e+03 1.436176129805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 4.85D+02 1.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 5.81D+02 8.06D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 1.24D+00 1.08D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 1.06D-03 3.76D-03. 57 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 1.63D-07 4.43D-05. 12 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 1.98D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 5.47D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.868 -4.103 145.880 -14.033 6.284 81.296 408.083 -6.126 323.724 -62.446 19.961 156.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.800S 2018-04-20T12:36:46.000+02:00 -88.10932 -18.79767 -18.79732 -18.76507 -14.20820 -14.06355 -10.03478 -9.97627 -9.96440 -9.95279 -9.94441 -9.94055 -9.93932 -9.93875 -9.93677 -7.71065 -5.73376 -5.72870 -5.72031 -1.10686 -0.97945 -0.95145 -0.88339 -0.82167 -0.75415 -0.72678 -0.68898 -0.67622 -0.64940 -0.64200 -0.57201 -0.53719 -0.51304 -0.49422 -0.46547 -0.46488 -0.45814 -0.45231 -0.44598 -0.43181 -0.42155 -0.41281 -0.39226 -0.38210 -0.37575 -0.37084 -0.36342 -0.35982 -0.35122 -0.34378 -0.31794 -0.27070 -0.26559 -0.25823 -0.25385 -0.23586 -0.23349 -0.23109 -0.22095 -0.13530 -0.07165 -0.04976 -0.03160 -0.01214 -0.00147 0.05946 0.06917 0.07869 0.08314 0.08698 0.11150 0.11917 0.12521 0.13386 0.13750 0.14676 0.15235 0.15535 0.16750 0.18188 0.18565 0.19620 0.19740 0.21613 0.22268 0.23393 0.24482 0.25975 0.26728 0.27378 0.28683 0.29602 0.30544 0.30878 0.31193 0.32136 0.33582 0.33960 0.34618 0.35817 0.37372 0.37897 0.38316 0.39059 0.40033 0.40343 0.42363 0.44480 0.46369 0.48060 0.48864 0.50397 0.52911 0.53462 0.54501 0.55195 0.57194 0.58848 0.60145 0.60495 0.61460 0.62828 0.65538 0.66535 0.67996 0.70050 0.70714 0.73687 0.74083 0.76618 0.77222 0.82244 0.83279 0.83915 0.86119 0.88670 0.90190 0.92909 0.94349 0.96196 0.97685 0.99082 1.02851 1.03942 1.05514 1.06528 1.08840 1.09256 1.13677 1.14578 1.21230 1.23820 1.29796 1.35845 1.37523 1.44067 1.54435 1.63689 1.74284 5.11971 5.16126 5.26411 7.44827 22.25603 22.36185 22.50468 22.51974 22.53310 22.54820 22.61545 22.65660 22.74785 31.34546 31.45708 41.45078 41.51865 41.55534 191.70645 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 S O O O N N C C C C C C C C C H H H H H H H H H H 0.110900 -0.211622 -0.209132 -0.200077 -0.103875 0.021554 -0.100945 -0.291109 0.373260 -0.258002 -0.363274 0.031179 -0.175561 -0.605293 -0.615057 0.318778 0.259623 0.288895 0.241817 0.232323 0.258299 0.247157 0.280530 0.235535 0.234096 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 S O O O N N C C C C C C C C C 0.110900 -0.211622 -0.209132 -0.200077 -0.103875 0.021554 -0.100945 0.027669 0.373260 0.001621 -0.074379 0.031179 0.066257 0.132486 0.135104 0.00000 2.55753404e+00 1.61828967e+00 1.19901694e-01 2.17867932e+02 -4.10335503e+00 1.45879732e+02 -1.40331389e+01 6.28363673e+00 8.12961152e+01 -7.6725 -0.0018 -0.0013 0.0012 3.9823 7.8940 31.7536 35.7175 49.4246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7201 35.6356 49.4151 67.7555 104.1567 112.1750 136.3260 159.6968 175.0812 210.5028 226.2829 245.3654 299.7835 339.2848 380.9373 400.6455 413.1131 424.7329 453.5013 511.8204 523.6474 604.6718 644.4104 649.0537 670.9416 700.1978 703.7001 809.7984 818.9339 875.8774 919.3434 945.8898 985.8110 996.5133 1055.9687 1064.1297 1078.4829 1087.1133 1092.3829 1111.5050 1139.1888 1173.6146 1216.9898 1234.6074 1277.1460 1350.1869 1371.5372 1385.6413 1420.4661 1422.2159 1443.9643 1454.0300 1470.9064 1475.1031 1485.1287 1494.6989 1582.8880 1594.1860 1659.2662 2975.7811 2980.8057 3059.5540 3063.0196 3103.0825 3130.1154 3148.5286 3167.2251 3188.9732 3202.5015 5.4413 4.9536 8.9547 7.5857 2.2238 1.5609 1.1248 7.0173 5.3689 3.9930 4.2874 3.0271 5.9912 4.9139 7.9381 4.9170 5.6288 3.1543 5.5821 6.3504 6.6444 11.4184 7.2935 6.0579 2.9329 4.3241 10.2453 1.4455 8.9570 5.0455 1.4631 1.3932 6.0851 1.3608 1.5062 1.8336 1.8392 1.8344 1.2330 2.9173 1.3811 1.1443 9.1538 5.3668 1.2888 3.2310 8.7507 7.0020 2.3925 1.3155 1.1700 2.3631 1.0458 1.0604 1.0455 1.1202 6.5916 7.4391 9.0928 1.0364 1.0361 1.1020 1.0997 1.0995 1.0984 1.0879 1.0948 1.0966 1.0930 0.0032 0.0037 0.0129 0.0205 0.0142 0.0116 0.0123 0.1054 0.0970 0.1042 0.1293 0.1074 0.3172 0.3333 0.6787 0.4650 0.5660 0.3353 0.6764 0.9801 1.0734 2.4598 1.7845 1.5036 0.7779 1.2491 2.9892 0.5585 3.5392 2.2806 0.7286 0.7344 3.4842 0.7962 0.9895 1.2233 1.2604 1.2773 0.8669 2.1235 1.0560 0.9286 7.9878 4.8198 1.2385 3.4704 9.6986 7.9209 2.8443 1.5677 1.4374 2.9436 1.3331 1.3594 1.3586 1.4746 9.7306 11.1391 14.7497 5.4071 5.4241 6.0781 6.0791 6.2381 6.3404 6.3541 6.4706 6.5704 6.6048 0.6773 3.8164 0.1197 1.7446 0.8472 0.5021 0.3360 1.5877 4.4236 0.0375 2.4190 5.7025 4.1117 28.3566 5.5025 4.2883 0.7053 1.4089 1.3072 4.7700 2.4443 6.8717 3.9146 49.6810 12.1626 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