Gaussian 09 GINC-KIMIK2025 CBGUSER 000215001 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 721.7285800000006 0 1 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20018.inp" -scrdir="/scratch/" chk=000215001.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 000215001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 127 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 2 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 13 14 14 14 18 18 18 12 13 15 16 17 19 24 19 20 25 20 17 18 21 12 13 17 16 15 15 16 19 20 22 23 2.109 2.1057 2.1055 2.1051 1.2109 1.3691 0.9995 1.2033 1.3767 0.9952 1.2034 1.4023 1.4701 1.0215 1.402 1.3994 1.5168 1.3924 1.3947 1.4 1.4011 1.5021 1.5192 1.1185 1.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 17 17 18 12 12 13 1 1 11 2 2 11 15 15 16 3 3 13 4 4 12 5 5 10 10 10 10 20 20 22 6 6 7 8 8 9 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 24 25 18 21 21 13 17 17 11 16 16 11 15 15 16 19 19 13 14 14 12 14 14 10 11 11 20 22 23 22 23 23 7 14 14 9 18 18 112.4112 113.0105 119.0928 121.5376 115.5674 120.0296 118.9915 120.936 118.4261 121.4705 120.0993 118.826 121.2323 119.9407 120.1895 119.9488 119.8541 122.48 117.5805 119.9387 122.4842 117.7176 119.797 122.8683 123.624 113.4835 111.4344 109.726 110.4055 109.2922 109.1427 106.719 121.9553 109.1835 128.8612 120.5026 109.9235 129.5546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 18 18 21 21 17 17 17 21 21 21 13 13 17 17 12 12 17 17 12 12 13 13 1 1 11 11 2 2 11 11 16 16 19 19 15 15 19 19 15 15 16 16 10 10 22 22 23 23 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 20 20 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 7 14 9 18 5 11 5 11 20 22 23 20 22 23 1 16 1 16 2 15 2 15 5 10 5 10 4 14 4 14 3 14 3 14 3 13 3 13 4 12 4 12 6 7 6 7 8 9 8 9 8 9 0.04 179.9983 -2.9945 178.4571 -15.9876 165.7422 -173.0541 8.6757 -104.586 134.2273 16.875 53.8119 -67.3748 175.2729 178.6281 -0.6467 0.9867 -178.2881 -179.0043 0.631 -1.4095 178.2257 91.4547 -90.2901 -86.1646 92.0906 1.2105 -179.1844 -179.5373 0.0678 -0.7477 179.5883 179.626 -0.038 179.7778 -0.542 -1.2298 178.4504 -179.8498 0.5266 1.1569 -178.4668 90.5187 -89.5267 -90.4855 89.4691 -42.419 139.2032 79.0204 -99.3574 -164.6114 17.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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= 8001 NPrTT= 39715 LenC2= 7165 LenP2D= 23384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 3.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00500 0.00726 0.00823 0.00856 0.01603 0.01608 0.01691 0.01962 0.02008 0.02089 0.02096 0.02104 0.02129 0.02140 0.02206 0.02751 0.03969 0.04160 0.05023 0.05260 0.06046 0.10032 0.13049 0.13772 0.13860 0.13914 0.14655 0.15540 0.16014 0.16122 0.20652 0.22253 0.22667 0.23801 0.24725 0.24802 0.24986 0.24993 0.25001 0.25030 0.25099 0.25289 0.25417 0.26510 0.28095 0.28470 0.30202 0.30979 0.31430 0.31666 0.32447 0.35355 0.36534 0.42062 0.42844 0.43927 0.44663 0.46150 0.46289 0.47661 0.48140 0.48675 0.49232 0.50431 0.51655 0.84016 0.98537 1.02170 RFO step: Lambda=-1.25699772D-07. 1 2 3 0.00103489 0.00000116 0.00000000 0.00000075 0.00000049 0.00000049 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 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 4.05985 4.05945 4.05448 4.05461 2.39220 2.63197 1.88368 2.35658 2.65277 1.87892 2.35297 2.59666 2.76329 1.93336 2.68436 2.68441 2.88583 2.67930 2.67934 2.68315 2.68311 2.85980 2.86825 2.09357 2.09350 1.91495 1.92448 2.09812 2.12427 2.06073 2.09306 2.09425 2.09438 2.06189 2.12479 2.09649 2.06228 2.12449 2.09640 2.10020 2.09125 2.09126 2.13359 2.05946 2.09014 2.13339 2.05971 2.09008 2.15187 2.13210 1.99922 1.97379 1.93309 1.93097 1.88907 1.89046 1.84096 2.16088 1.93250 2.18981 2.14579 1.95268 2.18471 -0.00040 3.14069 -0.00106 3.14138 -0.00312 3.13855 -3.13206 0.00961 -3.12199 1.03723 -0.99778 0.00740 -2.11656 2.13161 3.13288 -0.00256 0.05000 -3.08545 -3.13253 0.00229 -0.04965 3.08518 1.54205 -1.59962 -1.54079 1.60072 0.00778 -3.13498 -3.14019 0.00024 -0.00632 3.13488 -3.14091 0.00030 3.13858 -0.00264 -0.03606 3.10590 -3.14033 0.00237 0.03431 -3.10617 1.59104 -1.55106 -1.58343 1.55765 0.00182 -3.13890 2.15035 -0.99038 -2.14501 0.99746 0.00000 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00009 0.00000 -0.00016 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00008 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00006 -0.00002 0.00007 -0.00008 0.00013 -0.00003 0.00003 0.00001 0.00001 -0.00007 0.00007 -0.00014 0.00010 0.00000 -0.00003 -0.00002 -0.00016 -0.00016 -0.00030 0.00032 0.00029 0.00018 0.00045 0.00042 0.00031 -0.00001 0.00001 -0.00007 -0.00005 -0.00006 0.00003 0.00000 0.00009 0.00017 0.00031 0.00011 0.00025 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00006 -0.00014 -0.00003 0.00011 0.00000 0.00007 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00008 0.00016 -0.00011 0.00013 -0.00013 -0.00015 -0.00017 -0.00020 -0.00003 -0.00005 -0.00005 0.00015 0.00012 0.00002 -0.00002 -0.00007 0.00000 0.00005 0.00025 0.00003 -0.00023 -0.00010 0.00014 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00006 -0.00003 0.00005 -0.00001 0.00033 -0.00004 -0.00005 0.00008 0.00022 0.00023 -0.00032 0.00011 -0.00001 -0.00003 0.00003 0.00006 -0.00007 0.00001 -0.00018 0.00020 -0.00002 -0.00001 -0.00006 0.00007 0.00009 -0.00011 0.00003 0.00006 -0.00006 0.00000 0.00009 -0.00020 0.00011 0.00021 -0.00024 -0.00004 0.00003 -0.00004 0.00008 -0.00001 0.00013 -0.00012 -0.00018 0.00003 0.00015 0.00015 0.00010 0.00017 0.00006 0.00030 0.00038 -0.00114 -0.00106 0.00095 0.00093 0.00101 0.00233 0.00232 0.00240 0.00018 0.00002 0.00042 0.00025 -0.00065 -0.00032 -0.00089 -0.00055 -0.00002 -0.00010 0.00022 0.00014 0.00007 0.00005 0.00024 0.00022 0.00063 0.00072 0.00029 0.00038 -0.00005 -0.00014 -0.00021 -0.00030 -0.00017 -0.00016 -0.00001 0.00000 -0.00010 -0.00015 -0.00026 -0.00031 -0.00193 -0.00203 -0.00207 -0.00218 -0.00198 -0.00209 -0.00004 0.00009 0.00010 -0.00001 -0.00001 -0.00009 0.00001 0.00005 0.00022 0.00003 -0.00023 -0.00008 0.00013 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00005 0.00033 -0.00006 -0.00004 0.00006 0.00015 0.00026 -0.00030 0.00006 0.00000 -0.00003 0.00002 0.00006 -0.00006 0.00001 -0.00019 0.00020 -0.00001 -0.00001 -0.00005 0.00005 0.00008 -0.00010 0.00002 0.00007 -0.00006 0.00000 0.00012 -0.00024 0.00012 0.00019 -0.00030 -0.00006 0.00010 -0.00012 0.00021 -0.00005 0.00016 -0.00011 -0.00018 -0.00004 0.00022 0.00001 0.00020 0.00017 0.00004 0.00027 0.00022 -0.00130 -0.00136 0.00127 0.00122 0.00119 0.00278 0.00274 0.00271 0.00017 0.00003 0.00035 0.00020 -0.00071 -0.00029 -0.00089 -0.00047 0.00016 0.00021 0.00033 0.00039 0.00006 0.00003 0.00021 0.00018 0.00058 0.00078 0.00015 0.00034 0.00005 -0.00013 -0.00013 -0.00032 -0.00015 -0.00013 0.00004 0.00006 -0.00018 0.00001 -0.00037 -0.00018 -0.00205 -0.00219 -0.00224 -0.00237 -0.00201 -0.00214 4.05980 4.05955 4.05459 4.05460 2.39219 2.63188 1.88369 2.35663 2.65299 1.87895 2.35274 2.59658 2.76343 1.93332 2.68438 2.68442 2.88582 2.67931 2.67938 2.68312 2.68315 2.85976 2.86859 2.09352 2.09345 1.91501 1.92464 2.09838 2.12397 2.06079 2.09306 2.09423 2.09439 2.06195 2.12473 2.09649 2.06209 2.12469 2.09638 2.10019 2.09120 2.09131 2.13367 2.05936 2.09016 2.13346 2.05965 2.09008 2.15199 2.13186 1.99934 1.97398 1.93279 1.93091 1.88917 1.89034 1.84116 2.16083 1.93265 2.18970 2.14561 1.95264 2.18493 -0.00039 3.14089 -0.00089 3.14142 -0.00285 3.13876 -3.13336 0.00826 -3.12072 1.03846 -0.99659 0.01018 -2.11382 2.13432 3.13305 -0.00254 0.05035 -3.08524 -3.13325 0.00201 -0.05055 3.08471 1.54220 -1.59941 -1.54046 1.60111 0.00783 -3.13495 -3.13998 0.00042 -0.00574 3.13566 -3.14076 0.00064 3.13863 -0.00278 -0.03620 3.10558 -3.14049 0.00225 0.03435 -3.10611 1.59086 -1.55105 -1.58380 1.55747 -0.00023 -3.14109 2.14811 -0.99275 -2.14702 0.99532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000025 0.006369 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.148561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 13 14 14 14 18 18 18 12 13 15 16 17 19 24 19 20 25 20 17 18 21 12 13 17 16 15 15 16 19 20 22 23 2.1484 2.1482 2.1455 2.1456 1.2659 1.3928 0.9968 1.247 1.4038 0.9943 1.2451 1.3741 1.4623 1.0231 1.4205 1.4205 1.5271 1.4178 1.4178 1.4199 1.4198 1.5133 1.5178 1.1079 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 17 17 18 12 12 13 1 1 11 2 2 11 15 15 16 3 3 13 4 4 12 5 5 10 10 10 10 20 20 22 6 6 7 8 8 9 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 24 25 18 21 21 13 17 17 11 16 16 11 15 15 16 19 19 13 14 14 12 14 14 10 11 11 20 22 23 22 23 23 7 14 14 9 18 18 109.7184 110.2647 120.2133 121.7119 118.0709 119.9236 119.9919 119.9989 118.1376 121.7417 120.1197 118.16 121.7242 120.1147 120.3328 119.8198 119.8203 122.2456 117.9984 119.756 122.2344 118.0127 119.7529 123.2928 122.1602 114.5469 113.0899 110.758 110.6365 108.2357 108.3155 105.479 123.8092 110.7239 125.4669 122.9448 111.8804 125.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 25 25 18 18 21 21 17 17 17 21 21 21 13 13 17 17 12 12 17 17 12 12 13 13 1 1 11 11 2 2 11 11 16 16 19 19 15 15 19 19 15 15 16 16 10 10 22 22 23 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 19 19 20 20 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 7 14 9 18 5 11 5 11 20 22 23 20 22 23 1 16 1 16 2 15 2 15 5 10 5 10 4 14 4 14 3 14 3 14 3 13 3 13 4 12 4 12 6 7 6 7 8 9 8 9 8 -0.0231 179.9481 -0.0607 179.988 -0.179 179.8255 -179.4537 0.5507 -178.8768 59.4292 -57.1685 0.4239 -121.2701 122.1322 179.5009 -0.1469 2.8646 -176.7832 -179.481 0.1315 -2.8449 176.7675 88.3528 -91.6516 -88.2809 91.7147 0.4455 -179.6213 -179.9198 0.0135 -0.3624 179.6155 -179.9607 0.0171 179.8274 -0.1514 -2.0662 177.9551 -179.9279 0.136 1.9657 -177.9704 91.1599 -88.8695 -90.7239 89.2467 0.1043 -179.8458 123.2057 -56.7443 -122.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 721.7285800000006 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 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1.00511 0.72069 0.43342 0.74335 0.01305 0.01044 0.01882 1.13245 0.85921 0.97462 0.84488 1.27707 1.04429 1.08632 0.39195 0.33891 0.20329 1.13233 0.85941 0.95396 0.87286 1.02589 1.24346 1.19101 0.22762 0.47317 0.38543 1.13248 0.85917 0.97762 0.84079 1.25623 1.03608 1.10992 0.37060 0.33359 0.22216 1.13229 0.85949 0.94731 0.87446 1.24829 1.18211 1.04144 0.47885 0.41863 0.25016 1.13247 0.85919 0.97732 0.82967 1.04559 1.08626 1.27491 0.28659 0.26877 0.42174 1.15921 0.83115 0.82965 0.70069 0.93125 1.16923 0.99662 0.08550 0.45527 0.17029 1.17431 0.81380 0.75793 0.34378 0.91119 0.89238 0.81803 0.08772 -0.45044 0.08816 1.17443 0.81379 0.73294 0.76682 0.87791 0.84735 0.84000 0.10451 0.07987 0.25922 1.17443 0.81381 0.73246 0.77121 0.90355 0.83977 0.82325 0.11751 0.08506 0.23707 1.17429 0.81385 0.76126 0.31518 0.89585 0.89993 0.83292 0.05108 -0.48645 0.06679 1.17443 0.81381 0.73471 0.75443 0.87908 0.84815 0.83817 0.10147 0.07979 0.25436 1.17443 0.81381 0.73496 0.74918 0.90514 0.83583 0.82546 0.11648 0.08019 0.24405 1.17445 0.81387 0.78417 0.28276 0.89976 0.75962 0.86180 0.11932 0.19302 0.07329 1.17425 0.81426 0.72949 0.67953 0.78463 0.91040 0.96676 0.04929 0.14625 0.18387 1.17452 0.81377 0.80140 0.26535 0.90275 0.74873 0.83557 0.16620 0.22461 0.10809 1.17461 0.81398 0.81428 0.19437 0.78789 0.86516 0.80593 0.12721 0.11807 0.08440 0.48787 0.16174 0.50186 0.23532 0.48976 0.22458 0.46709 0.13721 0.46740 0.14005 0.5137 -0.8244 2.8129 2.9759 -160.4957 -160.1811 -179.6636 8.9407 -16.3684 9.4184 6.2844 6.5990 -12.8834 8.9407 -16.3684 9.4184 -41.6633 10.1618 60.3637 -42.8502 -28.4562 20.8893 -101.6655 15.8187 16.8717 -5.3241 -7498.1080 -4126.7809 -1262.7127 783.6658 -384.8727 409.8676 -524.0665 -237.7600 -622.4940 -1957.3603 -1570.9200 -890.3348 -88.7749 -34.5083 120.2274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721.7285800000006 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.110470 0.000000 7.133282 3.692214 0.000000 3.692547 7.133253 6.096068 0.000000 3.696008 3.695539 6.325216 6.326298 0.000000 6.238360 6.242773 3.665559 3.658898 7.027078 0.000000 6.355516 6.351789 3.685476 3.690509 7.533464 2.329773 0.000000 5.399831 5.457742 7.941781 7.900775 4.856837 9.325369 8.514867 0.000000 6.497487 6.534103 9.621250 9.595615 5.233567 11.055829 10.552982 2.328545 0.000000 3.699631 3.701809 6.330767 6.329025 2.323849 7.430652 7.196424 2.614777 3.670339 0.000000 3.084109 3.084279 4.471034 4.470989 2.447976 5.035769 5.155095 4.738988 6.111683 2.442071 0.000000 2.148378 4.432119 4.985139 3.139917 3.325701 4.518765 4.630024 5.363786 6.847354 3.324095 1.420502 0.000000 4.432081 2.148170 3.140032 4.985307 3.325322 4.521601 4.628219 5.386931 6.860971 3.324717 1.420527 2.459456 0.000000 4.465609 4.465294 3.078891 3.079156 5.118689 2.392019 2.456701 6.933432 8.700303 5.121527 2.835261 2.454428 2.454502 0.000000 4.988214 3.134972 2.145540 4.429603 4.601570 3.261247 3.340782 6.468472 8.140011 4.604375 2.459523 2.840522 1.417847 1.419863 0.000000 3.135400 4.988106 4.429372 2.145607 4.601940 3.257492 3.343238 6.449001 8.128397 4.603854 2.459547 1.417827 2.840609 1.419843 2.463370 0.000000 3.248731 3.249445 5.683424 5.683205 1.265899 6.511185 6.666542 3.983458 4.880886 1.374092 1.527113 2.553162 2.553273 4.361196 3.856917 3.856867 0.000000 4.586700 4.594081 7.633050 7.628257 2.812332 8.846293 8.657644 2.421253 2.455924 1.462272 3.816865 4.660646 4.663212 6.566290 6.002785 6.000726 2.459391 0.000000 5.664501 5.664049 3.232856 3.233263 6.608404 1.392777 1.247049 8.245139 10.121928 6.596525 4.348134 3.839367 3.839417 1.513342 2.538354 2.538343 5.874432 8.050563 0.000000 5.481067 5.518163 8.452718 8.427707 4.310824 9.822359 9.312573 1.403786 1.245140 2.486530 4.913186 5.654618 5.668730 7.460616 6.921712 6.910016 3.772479 1.517815 8.877487 0.000000 3.859255 3.875276 6.122769 6.111650 3.242545 7.283149 6.735888 2.143988 3.831456 1.023088 2.598625 3.327391 3.334507 4.902631 4.446786 4.441308 2.100660 2.143107 6.296537 2.586476 0.000000 5.397617 4.280317 7.655921 8.330610 2.816628 9.173082 9.127992 3.163274 2.762994 2.124606 4.194725 5.247470 4.814594 6.966438 6.217610 6.559024 2.777777 1.107872 8.458598 2.140921 2.884018 0.000000 4.273227 5.384636 8.319895 7.649223 2.788290 9.158963 9.123981 3.162139 2.766556 2.123061 4.182280 4.804962 5.234949 6.956745 6.547861 6.208878 2.760945 1.107830 8.449839 2.141929 2.886793 1.763457 0.000000 7.095519 7.099967 4.185742 4.178832 8.022445 0.996799 2.424963 10.167666 11.965770 8.366042 5.995973 5.440058 5.442770 3.266301 4.122052 4.118613 7.485499 9.794589 1.967300 10.726728 8.166276 10.134658 10.121375 0.000000 6.217911 6.286029 8.689555 8.638871 5.837232 10.136956 9.172049 0.994282 2.427901 3.609007 5.688222 6.257164 6.284103 7.750273 7.304849 7.281450 4.977475 3.291656 9.000495 1.981433 3.090939 3.954238 3.953644 10.946413 0.000000 0.1004069 0.0975869 0.0534282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 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 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= 8001 NPrTT= 39715 LenC2= 7087 LenP2D= 23027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.28D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -859.275039265001 -858.735647584371 0.539391680630 -859.221656840877 -0.486009256505 -859.394769175498 -0.173112334622 -859.606241835412 -0.211472659913 -859.615412424542 -0.009170589130 -859.623865851811 -0.008453427270 -859.624777453975 -0.000911602163 -859.624866923708 -0.000089469733 -859.624874702386 -0.000007778678 -859.624877187762 -0.000002485376 -859.624877431588 -0.000000243826 -859.624877446659 -0.000000015071 -859.624877452209 -0.000000005549 -859.624877453141 -0.000000000933 -859.624877453307 -0.000000000165 -859.624877453310 -0.000000000004 -859.624877453333 -0.000000000023 -859.624877453 18 8.250942060475e+02 -4.702224690966e+03 1.662990754144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754151. IVT= 158556 IEndB= 158556 NGot= 939524096 MDV= 674739026 LenX= 674739026 LenY= 674692789 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.02117435e-01 -3.24362857e-01 1.10666225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 53 53 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.008784318 0.010398318 0.000223901 -0.007223566 -0.010585415 -0.005624877 0.009026147 -0.010665470 -0.001242151 0.005601075 0.011702275 0.005431864 -0.018347665 0.017463413 -0.069405184 0.012819667 0.009524907 -0.024710680 0.017618042 -0.017371061 0.066772878 0.017208599 -0.008316937 0.024664566 -0.047032882 0.044829135 -0.027641572 -0.002364379 0.006818961 -0.006416957 -0.009538967 0.000488900 -0.001096219 -0.008877149 0.004631917 -0.000440711 -0.005987399 -0.006843539 -0.004161373 0.005135150 -0.000093957 0.004867894 0.009397207 -0.004594390 0.001476042 0.008900422 0.005118070 0.004598116 0.009313360 -0.022518529 0.067878187 -0.006134084 -0.011698234 -0.015368191 -0.015068915 0.011156121 -0.044733704 0.027780347 -0.032675944 0.012968262 0.004011640 0.000272787 -0.000096371 0.002030137 0.006704476 -0.000236694 0.006886744 -0.001358260 0.014556919 -0.004751914 -0.001318883 0.001761522 -0.001617299 -0.001068662 -0.004025462 0.069405184 0.019714911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.645298591951 -859.645635113548 -0.000336521597 -859.645636557448 -0.000001443900 -859.645636713661 -0.000000156213 -859.645637716528 -0.000001002867 -859.645637922812 -0.000000206283 -859.645637929911 -0.000000007100 -859.645637930829 -0.000000000918 -859.645637930901 -0.000000000072 -859.645637930910 -0.000000000009 -859.645637930895 0.000000000015 -859.645637931 11 8.240957702763e+02 -4.638003066669e+03 1.631461144746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754151. IVT= 158556 IEndB= 158556 NGot= 939524096 MDV= 674739026 LenX= 674739026 LenY= 674692789 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.03896 0.96747 0.97380 0.78797 1.05849 0.67838 0.42013 0.82765 0.01211 0.01512 0.02321 1.03895 0.96746 0.97385 0.79460 1.05185 0.67825 0.42878 0.81879 0.01208 0.01525 0.02308 1.03918 0.96835 0.96914 0.79131 1.06043 0.66953 0.42197 0.82820 0.01095 0.01096 0.02034 1.03917 0.96832 0.96926 0.79768 1.05392 0.66970 0.43040 0.81968 0.01099 0.01112 0.02024 1.13255 0.85914 0.97702 0.87056 1.28534 1.03219 1.04868 0.41858 0.36232 0.21246 1.13239 0.85934 0.95825 0.88496 1.01245 1.26008 1.16674 0.21427 0.49588 0.37703 1.13258 0.85910 0.98165 0.86185 1.27621 1.00970 1.07692 0.40356 0.34862 0.21802 1.13234 0.85944 0.95123 0.88326 1.19208 1.26601 0.99386 0.42836 0.52197 0.21895 1.13256 0.85912 0.98055 0.85358 1.05129 1.01546 1.30333 0.20393 0.36500 0.44453 1.15915 0.83116 0.82852 0.68686 0.94261 1.17550 0.99903 0.08036 0.47062 0.16276 1.17436 0.81382 0.75624 0.38828 0.90338 0.88869 0.80384 0.09044 -0.47812 0.15224 1.17451 0.81383 0.73476 0.76498 0.87535 0.82727 0.82230 0.10937 0.07360 0.26338 1.17451 0.81383 0.73478 0.76488 0.87532 0.82917 0.82045 0.10975 0.07453 0.26243 1.17433 0.81390 0.76023 0.35494 0.88659 0.89628 0.82205 0.04094 -0.51546 0.13660 1.17451 0.81384 0.73604 0.75469 0.87699 0.82648 0.82258 0.11687 0.06606 0.26586 1.17451 0.81384 0.73605 0.75457 0.87696 0.82793 0.82116 0.11692 0.06626 0.26550 1.17448 0.81394 0.78049 0.30676 0.89048 0.75216 0.85673 0.09430 0.21917 0.05183 1.17423 0.81430 0.73702 0.63645 0.77392 0.98677 0.91483 0.01917 0.21237 0.10794 1.17462 0.81380 0.80075 0.30655 0.88512 0.72460 0.83019 0.15929 0.24140 0.08377 1.17468 0.81397 0.81087 0.23882 0.87062 0.71388 0.83854 0.07344 0.17477 0.10489 0.48054 0.14010 0.50125 0.21055 0.50102 0.20999 0.47017 0.13439 0.46731 0.13362 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 I I I I O O O O O N C C C C C C C C C C H H H H H 0.196711 0.197060 0.209654 0.209525 -0.198846 -0.361402 -0.168193 -0.447495 -0.209345 -0.336584 0.506838 -0.459358 -0.459655 0.629589 -0.453927 -0.453705 0.059671 -0.376987 -0.020113 0.185503 0.379363 0.288200 0.288993 0.395439 0.399064 0.00000 1.68384805e-01 -2.47595479e-02 1.11726761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4280 -0.0629 2.8398 2.8726 -164.7833 -157.7590 -181.4256 0.4499 -14.9314 0.8921 3.2060 10.2303 -13.4363 0.4499 -14.9314 0.8921 32.0365 1.0038 75.2252 -55.7161 0.1476 13.0037 -127.0566 -0.4303 6.6342 1.7709 -8822.7905 -4445.8235 -964.2301 25.8599 -287.4650 10.1580 -49.7481 -353.1277 -65.0379 -2040.8630 -1578.2833 -991.5610 -11.8626 23.6497 14.0352 0 -859.6456379 5.334E-9 4.184E-5 2.383551,7.6059937,-9.9895447,0.3344662,-11.1011375,0.6632461 C01 [X(C10H5I4N1O5)] 0.1683848 -0.0247595 1.1172676 @ 0.000002859 0.000002050 0.000012201 -0.000032602 0.000000346 -0.000007101 0.000025470 -0.000005396 -0.000002145 0.000006654 -0.000005097 0.000021649 0.000025181 -0.000007184 0.000028795 -0.000007732 -0.000006514 0.000033407 0.000000213 -0.000019224 0.000035731 0.000023020 0.000002175 0.000067156 0.000160082 0.000025968 0.000024285 0.000016153 0.000020778 -0.000047103 0.000005922 -0.000009765 -0.000000913 -0.000010103 -0.000004235 -0.000003557 0.000006586 0.000000101 -0.000007259 0.000004028 -0.000022116 0.000015011 0.000014444 0.000032375 -0.000004944 -0.000007116 0.000016813 0.000005289 -0.000039377 0.000014979 0.000013145 0.000009398 0.000012790 -0.000060957 0.000007127 0.000019535 -0.000049456 -0.000258398 -0.000040291 -0.000070817 0.000017932 -0.000032361 -0.000021238 0.000044006 0.000011617 0.000008923 -0.000021859 0.000005608 0.000003310 0.000006581 -0.000003827 0.000002918 0.000001533 -0.000009126 0.000003674 721.7285800000006 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000215001 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H5I4NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 721.7285800000006 0 1 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26293.inp" -scrdir="/scratch/" chk=000215001-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 000215001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 127 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000237 0.000065 0.033657 0.009823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.606504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.8005095268 214 480 214 70 70 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 0 721.7285800000006 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.110470 0.000000 7.133282 3.692215 0.000000 3.692547 7.133253 6.096068 0.000000 3.696008 3.695539 6.325216 6.326297 0.000000 6.238359 6.242773 3.665559 3.658898 7.027078 0.000000 6.355516 6.351789 3.685476 3.690508 7.533464 2.329773 0.000000 5.399831 5.457743 7.941781 7.900775 4.856837 9.325369 8.514867 0.000000 6.497487 6.534102 9.621250 9.595615 5.233567 11.055829 10.552981 2.328544 0.000000 3.699631 3.701809 6.330767 6.329025 2.323849 7.430653 7.196424 2.614777 3.670338 0.000000 3.084109 3.084279 4.471033 4.470989 2.447976 5.035769 5.155095 4.738989 6.111683 2.442072 0.000000 2.148377 4.432120 4.985139 3.139916 3.325701 4.518765 4.630024 5.363787 6.847354 3.324096 1.420503 0.000000 4.432081 2.148170 3.140032 4.985306 3.325322 4.521601 4.628219 5.386932 6.860971 3.324717 1.420526 2.459456 0.000000 4.465608 4.465294 3.078891 3.079156 5.118689 2.392019 2.456701 6.933432 8.700303 5.121527 2.835261 2.454428 2.454501 0.000000 4.988214 3.134973 2.145540 4.429603 4.601570 3.261246 3.340782 6.468473 8.140012 4.604376 2.459523 2.840523 1.417847 1.419863 0.000000 3.135399 4.988106 4.429372 2.145607 4.601940 3.257492 3.343239 6.449001 8.128396 4.603854 2.459547 1.417827 2.840609 1.419843 2.463371 0.000000 3.248731 3.249445 5.683424 5.683205 1.265899 6.511185 6.666542 3.983459 4.880885 1.374093 1.527113 2.553163 2.553273 4.361196 3.856918 3.856867 0.000000 4.586700 4.594081 7.633049 7.628257 2.812332 8.846293 8.657644 2.421254 2.455924 1.462272 3.816865 4.660646 4.663213 6.566290 6.002786 6.000726 2.459391 0.000000 5.664501 5.664050 3.232856 3.233263 6.608404 1.392777 1.247049 8.245140 10.121928 6.596525 4.348134 3.839367 3.839417 1.513343 2.538354 2.538343 5.874432 8.050563 0.000000 5.481067 5.518163 8.452717 8.427706 4.310823 9.822359 9.312573 1.403786 1.245140 2.486529 4.913186 5.654618 5.668730 7.460615 6.921712 6.910016 3.772479 1.517815 8.877487 0.000000 3.859254 3.875276 6.122769 6.111649 3.242545 7.283149 6.735887 2.143989 3.831456 1.023088 2.598625 3.327391 3.334507 4.902631 4.446786 4.441307 2.100660 2.143108 6.296536 2.586477 0.000000 5.397618 4.280317 7.655921 8.330610 2.816628 9.173082 9.127992 3.163274 2.762993 2.124606 4.194725 5.247471 4.814594 6.966438 6.217610 6.559024 2.777777 1.107872 8.458598 2.140920 2.884019 0.000000 4.273227 5.384636 8.319894 7.649223 2.788289 9.158962 9.123980 3.162139 2.766555 2.123060 4.182280 4.804962 5.234949 6.956745 6.547862 6.208878 2.760945 1.107829 8.449838 2.141928 2.886792 1.763457 0.000000 7.095519 7.099967 4.185742 4.178831 8.022445 0.996799 2.424963 10.167666 11.965770 8.366042 5.995973 5.440058 5.442769 3.266301 4.122051 4.118613 7.485499 9.794589 1.967300 10.726728 8.166275 10.134658 10.121375 0.000000 6.217911 6.286029 8.689555 8.638870 5.837232 10.136956 9.172048 0.994282 2.427901 3.609007 5.688222 6.257164 6.284103 7.750273 7.304850 7.281450 4.977475 3.291656 9.000495 1.981433 3.090939 3.954237 3.953643 10.946413 0.000000 C10H5I4NO5 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 0 721.7285800000006 AuxInfo=1/0/N:18,20,11,14,12,13,16,15,17,19,1,2,4,3,10,8,9,5,6,7/E:(5,6)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,20.1/rA:25IIIIO1OO1OO1NC3C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;;;;;;s1s11;s2s11;;s3s13s14;s4s12s14;s5s10s11;s10;s6s7s14;s8s9s18;s10;s18;s18;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.1004070 0.0975869 0.0534282 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= 8001 NPrTT= 39715 LenC2= 7087 LenP2D= 23027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.28D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 207 207 207 207 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -859.289531743395 -858.534761098909 0.754770644486 -859.158042702278 -0.623281603369 -859.341589210812 -0.183546508533 -859.615181875951 -0.273592665139 -859.629874803420 -0.014692927470 -859.643296706428 -0.013421903007 -859.645046744244 -0.001750037816 -859.645541229763 -0.000494485519 -859.645600118361 -0.000058888599 -859.645609372358 -0.000009253996 -859.645610170370 -0.000000798012 -859.645610334579 -0.000000164209 -859.645610351249 -0.000000016671 -859.645610352723 -0.000000001473 -859.645610352891 -0.000000000168 -859.645610352951 -0.000000000060 -859.645610352936 0.000000000015 -859.645610353 18 8.240956901256e+02 -4.638002976516e+03 1.631461166511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 939524096 MDV= 674738686 LenX= 674738686 LenY= 674692449 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523628 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603483. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.29D-14 1.28D-09 XBig12= 6.65D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.29D-14 1.28D-09 XBig12= 1.88D+02 3.64D+00. 75 vectors produced by pass 2 Test12= 1.29D-14 1.28D-09 XBig12= 1.64D+00 3.41D-01. 75 vectors produced by pass 3 Test12= 1.29D-14 1.28D-09 XBig12= 2.89D-03 9.22D-03. 74 vectors produced by pass 4 Test12= 1.29D-14 1.28D-09 XBig12= 1.16D-06 1.38D-04. 28 vectors produced by pass 5 Test12= 1.29D-14 1.28D-09 XBig12= 3.88D-10 3.02D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.28D-09 XBig12= 1.88D-13 6.40D-08. 2 vectors produced by pass 7 Test12= 1.29D-14 1.28D-09 XBig12= 6.37D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 410 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.755 -0.664 307.672 21.862 0.615 126.654 483.886 -2.105 570.253 69.813 1.737 257.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.300S 2017-11-24T14:40:08.000+01:00 -18.84526 -18.83361 -18.79729 -18.79412 -18.76078 -14.05500 -10.07259 -10.06992 -10.03266 -9.99931 -9.99928 -9.99813 -9.99809 -9.98026 -9.97895 -9.97497 -1.04946 -1.04236 -0.97564 -0.97061 -0.96340 -0.87630 -0.84695 -0.76619 -0.75889 -0.71741 -0.68447 -0.67758 -0.65723 -0.64599 -0.63558 -0.60181 -0.58386 -0.55865 -0.55490 -0.51701 -0.49355 -0.48779 -0.46853 -0.46312 -0.43898 -0.43550 -0.42637 -0.40789 -0.39735 -0.39535 -0.38977 -0.38671 -0.38492 -0.37400 -0.36477 -0.35461 -0.35184 -0.33237 -0.32375 -0.30862 -0.30280 -0.29911 -0.28039 -0.27064 -0.26565 -0.26441 -0.25971 -0.25602 -0.24331 -0.24115 -0.24009 -0.23419 -0.22884 -0.22814 -0.12238 -0.10161 -0.09482 -0.08980 -0.08880 -0.08438 -0.08032 -0.06038 -0.03700 -0.00711 0.00421 0.02213 0.02793 0.03037 0.03268 0.03375 0.03524 0.04432 0.05370 0.05619 0.05820 0.06617 0.07279 0.08019 0.08401 0.10127 0.11343 0.12056 0.14548 0.15793 0.16489 0.17002 0.18171 0.19318 0.19562 0.20889 0.21433 0.22769 0.23209 0.24802 0.26543 0.26723 0.27435 0.28680 0.28825 0.29533 0.30435 0.33011 0.33876 0.34326 0.34789 0.35361 0.35986 0.36968 0.37602 0.38523 0.38714 0.39265 0.40712 0.41365 0.42952 0.43554 0.43996 0.45219 0.46247 0.47534 0.47871 0.48218 0.49090 0.51207 0.52141 0.53885 0.54888 0.57138 0.57557 0.59845 0.60683 0.62186 0.62232 0.63175 0.64512 0.65475 0.68423 0.72964 0.73926 0.76058 0.76380 0.77011 0.77549 0.77569 0.79995 0.80587 0.81334 0.81491 0.81910 0.82448 0.83954 0.85121 0.86759 0.88173 0.88704 0.90714 0.93191 0.96942 1.02629 1.02816 1.04968 1.06202 1.06308 1.13374 1.14228 1.17134 1.18264 1.23533 1.29375 1.30124 1.35192 1.38564 1.40062 1.55494 1.57452 1.62450 1.65099 1.68335 12.29035 13.72890 14.33337 14.40565 22.23287 22.35289 22.47255 22.50996 22.51371 22.54782 22.56044 22.63131 22.64662 22.81822 31.45379 41.41243 41.42621 41.49335 41.49787 41.53695 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 I I I I O O O O O N C C C C C C C C C C H H H H H 0.196777 0.197025 0.209656 0.209538 -0.198822 -0.361395 -0.168185 -0.447499 -0.209337 -0.336610 0.506782 -0.459543 -0.459451 0.629553 -0.453960 -0.453614 0.059688 -0.377073 -0.020166 0.185500 0.379377 0.288234 0.289014 0.395442 0.399068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I I I O O O O O N C C C C C C C C C C 0.196777 0.197025 0.209656 0.209538 -0.198822 0.034047 -0.168185 -0.048430 -0.209337 0.042767 0.506782 -0.459543 -0.459451 0.629553 -0.453960 -0.453614 0.059688 0.200175 -0.020166 0.185500 0.00000 2.37795543e-01 1.79871017e-02 1.10465309e+00 2.89755329e+02 -6.63901464e-01 3.07671513e+02 2.18624452e+01 6.14875114e-01 1.26654097e+02 -6.6490 -4.9256 -2.9875 -0.0002 0.0002 0.0003 13.1674 20.3345 21.9077 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 13.1604 20.3040 21.9004 41.4464 43.1031 51.9282 64.8540 68.5713 95.5907 99.3150 100.3853 107.4050 121.4680 131.2873 148.5369 155.4909 184.4434 200.6097 208.8421 241.0152 264.4984 290.9694 321.4652 408.7551 440.4782 442.0071 487.1647 493.8714 523.5516 545.7820 551.3041 604.4891 623.8492 629.9628 649.4979 678.8866 688.6969 711.3558 738.9397 745.7510 764.4093 827.5942 893.2533 977.3910 994.5313 1048.9381 1077.6136 1096.1030 1160.9462 1212.2986 1228.4027 1258.9938 1275.4437 1302.8415 1303.5300 1327.4749 1357.9507 1452.5130 1467.9611 1479.1819 1511.6937 1602.7190 1648.9703 1687.1263 2991.2765 3030.0257 3504.1922 3537.7134 3541.9334 12.0939 15.5048 55.8832 13.2979 8.8583 3.2605 11.2996 10.1558 7.7569 34.0820 114.1893 71.1359 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