Gaussian 09 GINC-KIMIK2025 CBGUSER 000041689 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.5721999999999 0 1 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10767.inp" -scrdir="/scratch/" chk=000041689.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000041689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 8 7 8 9 6 8 17 7 10 16 11 12 18 19 20 13 21 14 22 15 23 15 24 1.7209 1.2251 1.2247 1.3902 1.3936 1.4312 1.4324 1.3954 1.0153 1.5207 1.5151 1.0937 1.3974 1.3974 1.0951 1.095 1.0961 1.3949 1.0856 1.395 1.0857 1.3948 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 8 5 5 5 7 7 10 2 2 4 3 3 4 4 4 11 6 6 6 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 8 17 17 7 10 16 10 16 16 4 6 6 4 5 5 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 109.8502 125.1627 124.9869 113.3054 123.6526 122.9423 100.754 112.2529 108.7695 111.9609 110.0807 112.4012 129.3747 121.5822 109.0163 129.6842 123.2047 107.0685 120.1745 120.1793 119.6463 110.8395 110.8169 111.4969 108.3067 107.6885 107.5451 120.1683 121.9326 117.8709 120.1746 121.8956 117.9031 120.0101 119.215 120.7734 120.0005 119.2166 120.7816 120.0076 119.9922 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 9 9 7 7 9 9 7 7 8 8 8 8 8 17 17 17 6 6 17 17 5 5 10 10 16 16 5 5 5 7 7 7 16 16 16 4 4 12 12 4 4 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 6 2 6 3 5 3 5 11 12 11 12 7 10 16 7 10 16 3 4 3 4 2 4 2 4 2 4 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 -178.1224 -0.016 2.0311 -179.8625 -177.1785 0.4659 2.6683 -179.6873 30.0155 -149.9797 -149.8083 30.1965 0.729 120.0042 -114.9707 177.1871 -63.5377 61.4874 177.0499 -0.7836 0.563 -177.2705 177.8646 -0.4172 58.3787 -119.9031 -67.418 114.3002 60.9573 -178.7585 -58.9988 173.438 -66.2778 53.4819 -62.0461 58.238 177.9977 -179.9884 1.9848 0.0068 -178.02 -179.9963 1.9227 0.0085 -178.0725 -0.0109 -179.5825 178.0948 -1.4768 -0.0197 -179.5978 178.1368 -1.4413 -179.9846 -0.0002 -0.4198 179.5646 179.9999 0.0155 -0.4288 179.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5689 LenP2D= 19269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00580 0.00953 0.01383 0.01556 0.01636 0.01762 0.01982 0.02132 0.02146 0.02152 0.02157 0.02158 0.02165 0.02188 0.02191 0.04009 0.04723 0.05401 0.05700 0.05886 0.07211 0.13823 0.14845 0.15900 0.15983 0.16000 0.16007 0.16026 0.16084 0.16166 0.18513 0.20455 0.22011 0.23373 0.24372 0.24867 0.25000 0.25022 0.27492 0.28051 0.30067 0.30894 0.34162 0.34279 0.34289 0.34362 0.35090 0.35152 0.35165 0.35380 0.38909 0.39808 0.41504 0.41662 0.42577 0.43791 0.45261 0.45604 0.46129 0.46318 0.46492 0.50357 0.53282 0.88521 0.94347 RFO step: Lambda=-1.23460147D-07. 1 2 3 0.00233075 0.00000233 0.00000000 0.00000157 0.00000036 0.00000036 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 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44610 2.37062 2.36669 2.67398 2.75769 2.72162 2.77195 2.61349 1.92354 2.91519 2.91605 2.09497 2.68199 2.68132 2.08667 2.08484 2.08516 2.66529 2.06187 2.66528 2.06186 2.65904 2.06644 2.65911 2.06640 1.92968 2.19187 2.16163 1.99362 2.18292 2.10661 1.77657 2.00318 1.93696 1.95068 1.88206 1.90822 2.22740 2.17963 1.87611 2.21022 2.22419 1.84877 2.09044 2.10006 2.09265 1.93317 1.90558 1.93353 1.89543 1.89832 1.89708 2.09534 2.10108 2.08654 2.09444 2.09997 2.08844 2.08099 2.09739 2.10480 2.08202 2.09690 2.10427 2.08123 2.08106 2.12089 -3.13650 -0.00508 0.00253 3.13395 -3.13315 0.00732 0.01095 -3.13176 0.46210 -2.67158 -2.68238 0.46712 0.00379 2.11388 -1.99507 3.13706 -1.03604 1.13819 3.13359 -0.00687 -0.00008 -3.14054 3.13273 0.00096 0.98641 -2.14535 -1.11137 2.04005 1.19527 -3.00153 -0.91289 -3.07641 -0.99003 1.09862 -0.99402 1.09236 -3.10218 -3.13287 -0.01411 0.00085 3.11960 3.14051 -0.02924 0.00684 3.12027 -0.00615 3.13802 -3.12509 0.01907 -0.00908 3.13536 -3.12270 0.02174 -3.13814 0.00389 0.00087 -3.14029 -3.13741 0.00375 0.00132 -3.14070 -0.00001 0.00000 0.00017 0.00010 -0.00002 -0.00002 -0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 0.00013 0.00012 0.00025 0.00020 0.00005 -0.00011 0.00002 0.00010 0.00006 0.00004 0.00011 0.00010 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00015 0.00006 0.00010 0.00004 0.00009 -0.00012 -0.00003 0.00015 -0.00003 0.00006 -0.00015 -0.00001 0.00002 -0.00009 0.00007 0.00003 -0.00010 0.00007 0.00000 0.00012 -0.00013 0.00003 -0.00012 0.00002 -0.00001 0.00004 0.00004 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00012 -0.00007 -0.00005 0.00013 -0.00008 -0.00005 0.00009 0.00009 -0.00018 -0.00026 0.00022 -0.00007 0.00040 -0.00051 -0.00036 -0.00069 -0.00054 -0.00195 -0.00195 -0.00174 -0.00174 -0.00024 -0.00011 -0.00004 0.00152 0.00165 0.00173 0.00052 0.00038 -0.00116 -0.00130 0.00046 0.00000 0.00027 -0.00018 0.00035 -0.00011 0.00060 0.00053 0.00052 0.00070 0.00064 0.00062 0.00054 0.00048 0.00046 -0.00011 -0.00029 -0.00011 -0.00029 0.00002 -0.00014 0.00002 -0.00014 0.00012 0.00004 0.00029 0.00021 0.00008 0.00003 0.00023 0.00018 -0.00003 -0.00002 0.00005 0.00006 -0.00006 -0.00008 -0.00002 -0.00003 -0.00019 -0.00003 0.00012 0.00015 -0.00009 -0.00007 -0.00009 -0.00007 0.00001 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00008 0.00001 -0.00009 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00008 -0.00008 0.00016 0.00001 0.00007 -0.00007 0.00002 -0.00004 0.00013 0.00012 -0.00018 -0.00006 -0.00006 0.00005 0.00000 0.00008 -0.00014 0.00006 -0.00007 0.00002 0.00005 -0.00013 -0.00004 0.00009 0.00003 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00008 0.00006 -0.00005 0.00000 0.00006 -0.00005 0.00000 0.00003 0.00003 -0.00006 0.00062 -0.00001 0.00058 -0.00005 0.00032 -0.00035 0.00036 -0.00032 -0.00178 -0.00168 -0.00182 -0.00172 -0.00060 -0.00046 -0.00046 0.00065 0.00079 0.00079 -0.00007 0.00061 -0.00126 -0.00058 -0.00027 0.00035 -0.00030 0.00032 -0.00018 0.00043 -0.00132 -0.00139 -0.00133 -0.00124 -0.00130 -0.00125 -0.00142 -0.00149 -0.00143 0.00010 -0.00010 0.00000 -0.00020 -0.00003 -0.00022 0.00008 -0.00012 -0.00007 0.00001 0.00013 0.00021 -0.00008 0.00000 0.00011 0.00020 0.00004 0.00007 -0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00007 -0.00021 0.00010 0.00025 0.00027 0.00016 0.00013 -0.00004 -0.00017 0.00003 0.00001 0.00004 0.00003 0.00011 0.00012 0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00007 -0.00002 0.00005 0.00005 0.00004 0.00005 -0.00023 -0.00002 0.00025 0.00005 0.00015 -0.00019 -0.00002 0.00011 0.00010 0.00018 -0.00033 -0.00007 -0.00004 -0.00003 0.00007 0.00011 -0.00024 0.00013 -0.00007 0.00014 -0.00007 -0.00010 -0.00016 0.00010 0.00002 0.00007 0.00006 -0.00002 -0.00003 0.00005 -0.00003 -0.00007 0.00009 0.00018 -0.00013 -0.00005 0.00019 -0.00014 -0.00005 0.00012 0.00012 -0.00024 0.00036 0.00021 0.00051 0.00035 -0.00018 -0.00071 -0.00033 -0.00086 -0.00373 -0.00363 -0.00357 -0.00346 -0.00084 -0.00057 -0.00050 0.00217 0.00244 0.00251 0.00045 0.00099 -0.00242 -0.00188 0.00020 0.00035 -0.00002 0.00013 0.00017 0.00033 -0.00072 -0.00085 -0.00081 -0.00054 -0.00067 -0.00063 -0.00088 -0.00101 -0.00098 -0.00001 -0.00039 -0.00012 -0.00049 -0.00001 -0.00036 0.00009 -0.00025 0.00005 0.00005 0.00042 0.00042 0.00000 0.00003 0.00034 0.00038 0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00007 -0.00007 -0.00010 3.44589 2.37072 2.36694 2.67424 2.75785 2.72174 2.77191 2.61331 1.92357 2.91521 2.91609 2.09501 2.68210 2.68144 2.08669 2.08484 2.08516 2.66523 2.06186 2.66521 2.06184 2.65909 2.06649 2.65916 2.06645 1.92945 2.19185 2.16188 1.99367 2.18308 2.10642 1.77655 2.00329 1.93706 1.95087 1.88173 1.90815 2.22736 2.17960 1.87617 2.21033 2.22395 1.84891 2.09037 2.10021 2.09258 1.93307 1.90542 1.93363 1.89545 1.89839 1.89714 2.09532 2.10105 2.08659 2.09441 2.09990 2.08853 2.08117 2.09727 2.10474 2.08220 2.09676 2.10422 2.08135 2.08118 2.12065 -3.13613 -0.00488 0.00304 3.13430 -3.13334 0.00661 0.01062 -3.13262 0.45837 -2.67521 -2.68595 0.46366 0.00294 2.11331 -1.99557 3.13923 -1.03360 1.14071 3.13405 -0.00588 -0.00249 3.14076 3.13292 0.00131 0.98639 -2.14522 -1.11119 2.04038 1.19455 -3.00238 -0.91370 -3.07695 -0.99070 1.09798 -0.99491 1.09135 -3.10316 -3.13288 -0.01450 0.00073 3.11911 3.14050 -0.02960 0.00693 3.12002 -0.00610 3.13807 -3.12467 0.01949 -0.00908 3.13539 -3.12235 0.02212 -3.13813 0.00393 0.00088 -3.14024 -3.13744 0.00368 0.00126 -3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000023 0.008801 0.002331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.876621e-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 4 4 5 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 8 7 8 9 6 8 17 7 10 16 11 12 18 19 20 13 21 14 22 15 23 15 24 1.8236 1.2545 1.2524 1.415 1.4593 1.4402 1.4669 1.383 1.0179 1.5427 1.5431 1.1086 1.4192 1.4189 1.1042 1.1033 1.1034 1.4104 1.0911 1.4104 1.0911 1.4071 1.0935 1.4071 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 8 5 5 5 7 7 10 2 2 4 3 3 4 4 4 11 6 6 6 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 8 17 17 7 10 16 10 16 16 4 6 6 4 5 5 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 110.5626 125.585 123.8522 114.226 125.0723 120.7 101.7898 114.7738 110.9796 111.7659 107.8342 109.3332 127.6206 124.8838 107.4929 126.6362 127.4368 105.927 119.7735 120.3248 119.9002 110.7624 109.1817 110.7829 108.6 108.7658 108.6946 120.0541 120.383 119.5501 120.0025 120.3194 119.6585 119.2321 120.1718 120.5959 119.2908 120.1435 120.5656 119.2459 119.2361 121.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 9 9 7 7 9 9 7 7 8 8 8 8 8 17 17 17 6 6 17 17 5 5 10 10 16 16 5 5 5 7 7 7 16 16 16 4 4 12 12 4 4 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 6 2 6 3 5 3 5 11 12 11 12 7 10 16 7 10 16 3 4 3 4 2 4 2 4 2 4 18 19 20 18 19 20 18 19 20 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 -179.7081 -0.2912 0.1451 179.562 -179.5163 0.4197 0.6275 -179.4365 26.4764 -153.0704 -153.6891 26.7641 0.2171 121.1164 -114.3094 179.7402 -59.3604 65.2137 179.5416 -0.3937 -0.0045 180.0602 179.4921 0.0551 56.5174 -122.9196 -63.6765 116.8865 68.4838 -171.9751 -52.3046 -176.2656 -56.7245 62.946 -56.9533 62.5877 -177.7418 -179.5001 -0.8086 0.0486 178.7401 179.9381 -1.6756 0.3918 178.7782 -0.3522 179.7951 -179.0546 1.0927 -0.5202 179.6428 -178.9173 1.2457 -179.8021 0.2226 0.0501 -179.9253 -179.7605 0.2148 0.0757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.5721999999999 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.826566 0.000000 6.830064 4.639824 0.000000 5.946840 2.365204 2.371028 0.000000 8.104945 3.450763 2.306242 2.242899 0.000000 8.239109 2.400996 3.522063 2.371232 1.432413 0.000000 6.842467 1.225088 3.474210 1.390156 2.275360 1.520709 0.000000 6.841845 3.474012 1.224735 1.393580 1.395359 2.362279 2.278214 0.000000 4.515673 3.000081 3.005471 1.431167 3.628531 3.760799 2.504463 2.505492 0.000000 9.114540 2.995492 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74381 1.22405 0.97431 1.00996 1.08784 0.92215 1.78317 1.80336 1.80249 0.22823 0.22697 0.22745 0.68189 0.93471 0.91908 0.52025 0.95091 0.95828 1.13247 0.85919 0.97502 0.84002 1.32008 1.06722 1.01175 0.41432 0.20609 0.35512 1.13245 0.85924 0.97168 0.83753 1.28518 1.06288 1.06053 0.41005 0.22385 0.37796 1.15910 0.83101 0.82484 0.70954 0.98927 0.99371 1.14976 0.13737 0.04895 0.44704 1.15906 0.83123 0.81669 0.70876 0.96455 0.96968 1.21289 0.16877 0.09506 0.48055 1.17425 0.81407 0.73732 0.55934 0.91623 0.78472 0.94661 0.09047 0.00571 0.17147 1.17445 0.81403 0.79225 0.23646 0.90420 0.87134 0.74874 0.08056 0.08518 0.14823 1.17438 0.81435 0.79283 0.08880 0.86177 0.88118 0.79772 0.14130 0.10736 0.15028 1.17430 0.81411 0.76351 0.26272 0.79272 0.94926 0.86595 -0.11707 -0.12341 0.10633 1.17420 0.81431 0.72915 0.67522 0.90850 0.94529 0.87961 0.18576 0.22901 0.13533 1.17432 0.81405 0.75453 0.52934 0.93084 0.91155 0.80019 0.05031 0.15689 0.22080 1.17433 0.81404 0.75484 0.53422 0.92874 0.91689 0.79590 0.04329 0.16469 0.21400 1.17434 0.81405 0.75217 0.51650 0.92392 0.90503 0.80676 0.00984 0.11155 0.18619 1.17434 0.81405 0.75243 0.51502 0.92740 0.89968 0.80861 0.02250 0.08816 0.19868 1.17436 0.81398 0.75399 0.61843 0.79871 0.94281 0.86203 -0.06412 0.07275 0.20956 0.51673 0.20741 0.48832 0.17870 0.51346 0.26238 0.50938 0.23948 0.51079 0.25587 0.51336 0.20600 0.51257 0.20409 0.51507 0.22719 0.51507 0.22683 3.8786 -0.2262 0.0057 3.8852 -79.9469 -103.7318 -91.9880 1.5367 0.8177 -5.6187 11.9420 -11.8429 -0.0991 1.5367 0.8177 -5.6187 207.0053 -0.4036 8.3134 6.0747 15.3376 7.4084 35.2358 0.8585 0.0741 9.3786 -4559.9316 -925.5662 -220.7168 31.7145 16.7100 -0.5707 -25.5875 -0.4217 3.1039 -878.1666 -819.8390 -167.0464 -11.8490 -0.9927 -9.5328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933227 0.000000 6.905643 4.744581 0.000000 6.072152 2.396475 2.424724 0.000000 8.241341 3.553678 2.363678 2.269341 0.000000 8.386394 2.483354 3.602825 2.386276 1.466853 0.000000 6.985934 1.254476 3.568994 1.415008 2.335837 1.542653 0.000000 6.996136 3.580982 1.252397 1.459306 1.382998 2.393577 2.362700 0.000000 4.631961 3.024076 3.015016 1.440217 3.654556 3.789990 2.539339 2.558385 0.000000 9.298483 3.083432 4.672165 3.525602 2.535712 1.543108 2.554683 3.545090 4.831294 0.000000 4.109057 2.941989 4.354601 2.473562 4.706529 4.490735 3.019147 3.796318 1.419250 5.505675 0.000000 4.109419 4.360669 2.917606 2.480129 4.329954 4.814157 3.770674 3.022633 1.418896 5.759504 2.456669 0.000000 2.795125 4.237997 5.308948 3.764995 6.019105 5.887890 4.412405 4.978775 2.451229 6.854223 1.410410 2.832928 0.000000 2.795020 5.322848 4.208980 3.768843 5.728736 6.138230 4.957429 4.416005 2.450283 7.061596 2.831661 1.410408 2.455636 0.000000 1.823597 5.255570 5.231970 4.248557 6.427870 6.570777 5.196679 5.208927 2.808364 7.515870 2.430546 2.431305 1.407105 1.407143 0.000000 8.942729 2.822703 4.253937 3.089963 2.131932 1.108612 2.157857 3.106130 4.426168 2.177820 4.926926 5.556994 6.334400 6.834987 7.146887 0.000000 9.087491 4.520522 2.666656 3.239765 1.017894 2.214422 3.330599 2.094331 4.571881 2.957793 5.679973 5.090770 6.964878 6.492363 7.292416 2.653002 0.000000 10.308764 4.101445 5.143232 4.395444 2.886120 2.192840 3.514800 4.124061 5.769849 1.104220 6.509140 6.636343 7.876558 7.983482 8.509757 2.505910 2.936754 0.000000 9.447503 2.816496 5.540652 3.997952 3.458286 2.171880 2.763848 4.345639 5.170160 1.103250 5.583156 6.237397 6.903221 7.444542 7.714600 2.518170 3.980982 1.792650 0.000000 9.012327 3.403914 4.520981 3.524059 2.767082 2.192498 2.838265 3.517939 4.699935 1.103420 5.503821 5.427791 6.763152 6.704466 7.267649 3.100458 3.184535 1.794650 1.793063 0.000000 4.962514 2.310393 4.879076 2.704013 4.731520 4.211530 2.729681 4.097930 2.184305 5.201645 1.091095 3.447865 2.167408 3.922643 3.418502 4.468728 5.728821 6.199436 5.107254 5.375773 0.000000 4.963566 4.876490 2.278600 2.713832 4.039988 4.805046 4.065858 2.719077 2.183301 5.678948 3.447492 1.091088 3.923881 2.168568 3.419771 5.624759 4.638105 6.442563 6.320968 5.254345 4.354057 0.000000 2.927653 4.678262 6.332372 4.647021 6.878880 6.591639 5.082295 5.929359 3.443617 7.527079 2.176080 3.926425 1.093511 3.445182 2.177619 6.932027 7.847185 8.564146 7.441804 7.507177 2.498182 5.017371 0.000000 2.926904 6.344391 4.644131 4.652840 6.425349 6.984599 5.905420 5.079478 3.442618 7.859846 3.925139 2.175760 3.444953 1.093493 2.177317 7.728196 7.094162 8.738371 8.315132 7.414445 5.016113 2.499512 4.346225 0.000000 1.3832197 0.2558953 0.2232828 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= 169 169 170 170 170 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5671 LenP2D= 19132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.92D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1105.23382268288 -1104.99715457147 0.236668111405 -1105.48155049599 -0.484395924515 -1105.57127665959 -0.089726163606 -1105.59241787788 -0.021141218291 -1105.59741054511 -0.004992667224 -1105.59779722782 -0.000386682707 -1105.59783338194 -0.000036154122 -1105.59784050852 -0.000007126580 -1105.59791550953 -0.000075001012 -1105.59791511202 0.000000397507 -1105.59791577755 -0.000000665524 -1105.59791589143 -0.000000113885 -1105.59791592455 -0.000000033117 -1105.59791592643 -0.000000001879 -1105.59791592646 -0.000000000036 -1105.59791592649 -0.000000000032 -1105.59791592652 -0.000000000021 -1105.59791593 18 1.102317274991e+03 -4.689325996087e+03 1.436612800583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52596783e+00 -8.89946478e-02 2.25776572e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.045495738 -0.002644973 -0.002374377 -0.019580996 -0.042115278 -0.004060732 -0.026454656 0.040686234 0.000676258 -0.020542443 -0.015873813 -0.002463968 -0.004986489 0.014469338 0.000636575 0.001357179 0.007218403 0.000482765 0.020960159 0.002583056 0.002573389 0.045361276 0.008040607 0.006852922 0.011276859 0.002594159 0.000459092 0.007011305 -0.009895526 -0.007514606 0.001354555 -0.010431618 0.009286549 0.000598789 0.010353848 -0.009597260 -0.002337209 -0.007918522 0.003173733 -0.002685236 0.007557702 -0.003425676 0.027570040 0.001573611 0.001464133 0.003886529 -0.010732556 0.005212726 -0.003429567 0.005030721 -0.000097538 0.005929792 0.002152374 0.001228911 0.000742584 -0.005694029 0.000373245 -0.003413577 0.002707417 -0.003316048 0.004930600 -0.002568972 -0.000546988 0.004851307 0.003225447 0.001323876 -0.003316794 -0.003405661 0.001407647 -0.003588266 0.003088028 -0.001754629 0.045495738 0.013055262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.61457449661 -1105.61461236458 -0.000037867975 -1105.61461061506 0.000001749526 -1105.61461276730 -0.000002152240 -1105.61461279697 -0.000000029673 -1105.61461281773 -0.000000020760 -1105.61461281879 -0.000000001062 -1105.61461281887 -0.000000000082 -1105.61461281883 0.000000000041 -1105.61461281885 -0.000000000016 -1105.61461282 10 1.101305482388e+03 -4.654456715034e+03 1.419862709100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74383 1.22402 0.97458 1.01040 1.08797 0.92783 1.78187 1.80314 1.80254 0.22891 0.22735 0.22780 0.65783 0.92752 0.91549 0.56563 0.97049 0.97864 1.13253 0.85914 0.97752 0.85500 1.30681 1.05026 1.01750 0.42138 0.22030 0.36858 1.13252 0.85917 0.97540 0.85182 1.25931 1.05866 1.06457 0.40336 0.24384 0.38992 1.15921 0.83098 0.82288 0.75010 0.97469 0.97098 1.13790 0.14263 0.08664 0.45664 1.15909 0.83123 0.81774 0.71950 0.96444 0.96330 1.20485 0.15507 0.11023 0.47605 1.17433 0.81410 0.73389 0.58787 0.90748 0.75921 0.94075 0.08782 0.00062 0.16646 1.17454 0.81408 0.79108 0.25854 0.88957 0.85567 0.73782 0.07357 0.07806 0.15694 1.17449 0.81438 0.79357 0.11847 0.85278 0.85843 0.78309 0.12886 0.09579 0.15600 1.17436 0.81415 0.76263 0.30312 0.78709 0.94372 0.84999 -0.10789 -0.13341 0.12907 1.17424 0.81435 0.72737 0.69039 0.90075 0.93803 0.87412 0.18095 0.22251 0.14145 1.17436 0.81407 0.75419 0.54853 0.92231 0.91254 0.78640 0.05083 0.15123 0.22393 1.17436 0.81407 0.75450 0.55330 0.91830 0.92035 0.78219 0.03845 0.16124 0.21698 1.17437 0.81408 0.75285 0.53304 0.91562 0.90665 0.79649 0.01263 0.10540 0.19780 1.17437 0.81409 0.75297 0.53220 0.92005 0.90027 0.79854 0.02898 0.08047 0.20809 1.17451 0.81399 0.75123 0.65130 0.74962 0.93428 0.84851 -0.04414 0.02600 0.20827 0.50933 0.22359 0.48630 0.17741 0.50974 0.26580 0.50510 0.23871 0.50750 0.26063 0.50889 0.20393 0.50792 0.20239 0.51108 0.23165 0.51106 0.23149 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 Cl O O N N C C C C C C C C C C H H H H H H H H H -0.055836 -0.209028 -0.238579 -0.332649 -0.401500 -0.172526 0.170133 0.224133 0.477166 -0.664156 -0.338400 -0.333728 -0.208944 -0.210022 -0.113567 0.267084 0.336297 0.224460 0.256197 0.231874 0.287178 0.289695 0.257274 0.257444 0.00000 2.01444734e+00 -2.77802412e-03 -1.09563096e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1202 -0.0071 -0.0278 5.1203 -81.1150 -103.0311 -93.1288 1.8961 0.3775 -4.6516 11.3100 -10.6062 -0.7038 1.8961 0.3775 -4.6516 239.2266 -1.0056 8.3399 9.8578 16.9408 6.0852 38.4246 0.7431 0.3227 9.8540 -4771.1214 -974.2347 -210.8747 22.5447 13.7810 2.1635 -15.2589 3.9086 9.4076 -897.9367 -849.8488 -175.2167 -11.6063 0.0399 -10.4891 0 -1105.6146128 3.905E-9 5.072E-5 8.4086831,-7.8854324,-0.5232507,1.4097361,0.2806788,-3.4583187 C01 [X(C10H9Cl1N2O2)] 2.0144473 -0.002778 -0.0109563 @ 0.000013142 -0.000001982 -0.000000183 -0.000018719 0.000007699 -0.000003824 -0.000057239 0.000158654 0.000024119 -0.000125722 0.000106288 0.000008814 -0.000059172 -0.000042203 0.000054558 -0.000031335 0.000072541 -0.000013673 0.000125061 -0.000072758 0.000032188 0.000152217 -0.000209183 -0.000068930 0.000009561 -0.000009466 0.000004620 0.000017484 -0.000004022 -0.000044688 -0.000032848 -0.000027533 0.000015248 -0.000058973 0.000028119 -0.000028245 0.000039658 0.000022823 -0.000017014 0.000047703 -0.000022697 0.000020104 -0.000017944 -0.000004280 -0.000000219 -0.000012648 -0.000032886 -0.000001224 -0.000005466 0.000017792 -0.000021208 -0.000008892 0.000020464 0.000009155 0.000003428 0.000010859 0.000019452 0.000000325 -0.000011533 0.000007859 0.000012369 -0.000001331 -0.000015104 0.000014840 -0.000001273 0.000020499 -0.000002932 -0.000003922 0.000004745 -0.000003898 -0.000000170 -0.000007049 215.5721999999999 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000041689 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11318.inp" -scrdir="/scratch/" chk=000041689-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 000041689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000205 0.000052 0.025641 0.009442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.500847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.6739522106 176 408 176 58 58 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 24 24 24 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 0 215.5721999999999 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933227 0.000000 6.905643 4.744581 0.000000 6.072152 2.396476 2.424724 0.000000 8.241340 3.553678 2.363677 2.269340 0.000000 8.386394 2.483355 3.602825 2.386276 1.466854 0.000000 6.985934 1.254477 3.568993 1.415007 2.335836 1.542653 0.000000 6.996135 3.580982 1.252397 1.459306 1.382998 2.393577 2.362700 0.000000 4.631961 3.024076 3.015015 1.440217 3.654555 3.789990 2.539339 2.558385 0.000000 9.298482 3.083432 4.672164 3.525602 2.535712 1.543108 2.554682 3.545090 4.831294 0.000000 4.109057 2.941989 4.354601 2.473561 4.706528 4.490735 3.019147 3.796318 1.419250 5.505675 0.000000 4.109418 4.360670 2.917607 2.480130 4.329954 4.814157 3.770674 3.022633 1.418896 5.759504 2.456669 0.000000 2.795125 4.237997 5.308948 3.764995 6.019105 5.887890 4.412405 4.978774 2.451229 6.854223 1.410411 2.832928 0.000000 2.795020 5.322848 4.208981 3.768844 5.728736 6.138230 4.957429 4.416005 2.450283 7.061596 2.831661 1.410407 2.455635 0.000000 1.823596 5.255570 5.231971 4.248557 6.427869 6.570777 5.196680 5.208927 2.808364 7.515870 2.430546 2.431304 1.407105 1.407143 0.000000 8.942729 2.822703 4.253937 3.089963 2.131932 1.108612 2.157857 3.106130 4.426168 2.177820 4.926925 5.556995 6.334400 6.834987 7.146887 0.000000 9.087491 4.520522 2.666655 3.239765 1.017894 2.214422 3.330599 2.094331 4.571881 2.957793 5.679973 5.090770 6.964878 6.492363 7.292416 2.653002 0.000000 10.308763 4.101445 5.143231 4.395444 2.886121 2.192840 3.514799 4.124061 5.769848 1.104220 6.509140 6.636343 7.876558 7.983481 8.509757 2.505910 2.936754 0.000000 9.447503 2.816497 5.540652 3.997952 3.458287 2.171880 2.763848 4.345639 5.170161 1.103250 5.583156 6.237398 6.903221 7.444542 7.714601 2.518170 3.980982 1.792649 0.000000 9.012327 3.403914 4.520980 3.524058 2.767083 2.192498 2.838265 3.517939 4.699934 1.103421 5.503821 5.427791 6.763152 6.704466 7.267649 3.100458 3.184535 1.794651 1.793064 0.000000 4.962514 2.310393 4.879075 2.704013 4.731520 4.211529 2.729681 4.097930 2.184306 5.201645 1.091094 3.447865 2.167408 3.922643 3.418503 4.468728 5.728821 6.199435 5.107254 5.375773 0.000000 4.963565 4.876490 2.278601 2.713832 4.039988 4.805046 4.065858 2.719077 2.183301 5.678948 3.447492 1.091088 3.923880 2.168568 3.419771 5.624759 4.638105 6.442563 6.320968 5.254344 4.354057 0.000000 2.927653 4.678262 6.332372 4.647020 6.878879 6.591639 5.082295 5.929358 3.443617 7.527078 2.176080 3.926424 1.093511 3.445182 2.177619 6.932027 7.847184 8.564146 7.441804 7.507176 2.498182 5.017371 0.000000 2.926904 6.344391 4.644131 4.652840 6.425348 6.984599 5.905420 5.079478 3.442618 7.859845 3.925139 2.175760 3.444952 1.093493 2.177317 7.728196 7.094162 8.738371 8.315132 7.414445 5.016113 2.499512 4.346224 0.000000 C10H9ClN2O2 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 0 215.5721999999999 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24ClO1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s4;s6;s9;s9;s11;s12;s1s13s14;s6;s5;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3832198 0.2558953 0.2232828 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= 6328 NPrTT= 32219 LenC2= 5671 LenP2D= 19132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.92D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1105.26135014745 -1104.90995948514 0.351390662310 -1105.48116600170 -0.571206516559 -1105.59155303443 -0.110387032730 -1105.60795534352 -0.016402309089 -1105.61377351603 -0.005818172511 -1105.61451540253 -0.000741886495 -1105.61456774017 -0.000052337637 -1105.61457688090 -0.000009140733 -1105.61461431729 -0.000037436395 -1105.61461291140 0.000001405890 -1105.61461475673 -0.000001845324 -1105.61461470771 0.000000049020 -1105.61461478127 -0.000000073557 -1105.61461478526 -0.000000003989 -1105.61461478540 -0.000000000143 -1105.61461478543 -0.000000000033 -1105.61461478544 -0.000000000008 -1105.61461479 18 1.101305491407e+03 -4.654456811692e+03 1.419862753289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 3.74D+02 8.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 1.18D+02 2.32D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 6.11D-01 1.71D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 8.91D-04 4.39D-03. 58 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.25D-07 3.49D-05. 11 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.22D-11 4.36D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 5.00D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.631 5.814 130.382 2.281 9.473 68.995 348.236 20.889 295.825 10.567 29.679 110.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128S Tue May 9 02:33:05 2017 -100.70354 -18.77530 -18.76593 -14.08099 -14.05539 -10.05843 -10.03690 -9.98579 -9.97116 -9.97077 -9.92574 -9.92544 -9.92321 -9.92249 -9.91955 -9.18255 -7.00830 -6.99462 -6.99424 -1.00603 -0.97982 -0.91782 -0.86682 -0.81142 -0.76416 -0.72760 -0.69760 -0.69023 -0.62848 -0.60915 -0.58744 -0.55981 -0.53641 -0.49553 -0.48635 -0.47013 -0.44049 -0.43151 -0.42699 -0.40617 -0.39950 -0.39732 -0.38226 -0.38014 -0.37530 -0.36032 -0.35528 -0.34970 -0.34612 -0.33081 -0.30508 -0.26955 -0.26722 -0.25594 -0.24684 -0.24140 -0.23350 -0.21417 -0.07876 -0.05504 -0.05262 -0.01462 -0.00263 0.03738 0.07638 0.08059 0.08935 0.09393 0.09979 0.11106 0.13158 0.14049 0.14435 0.14960 0.15453 0.15833 0.16184 0.17522 0.18374 0.21400 0.21552 0.22196 0.23818 0.24074 0.24205 0.24821 0.27041 0.28049 0.29404 0.30765 0.31130 0.32330 0.33134 0.33247 0.33889 0.34851 0.35628 0.36414 0.37201 0.38084 0.38307 0.39246 0.39950 0.40400 0.42217 0.43278 0.44374 0.45829 0.47313 0.48098 0.49507 0.51159 0.51547 0.52837 0.56700 0.58165 0.58909 0.60521 0.61929 0.63867 0.65383 0.68569 0.68871 0.71109 0.72101 0.75645 0.77296 0.77806 0.78568 0.79189 0.81636 0.82849 0.87203 0.89497 0.90926 0.91696 0.94505 0.95286 0.96420 0.97809 1.00754 1.01636 1.04182 1.06450 1.06651 1.08328 1.12238 1.18822 1.20426 1.23713 1.25377 1.33638 1.38444 1.43393 1.47822 1.65385 1.68026 5.87445 5.90618 5.90934 8.80490 22.25887 22.36362 22.40195 22.51222 22.55153 22.55791 22.59925 22.60979 22.68281 22.75946 31.44504 31.49784 41.52368 41.52959 217.70653 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 Cl O O N N C C C C C C C C C C H H H H H H H H H -0.055827 -0.209034 -0.238584 -0.332630 -0.401491 -0.172542 0.170138 0.224133 0.477165 -0.664169 -0.338415 -0.333718 -0.208947 -0.210001 -0.113582 0.267088 0.336297 0.224463 0.256198 0.231878 0.287175 0.289698 0.257272 0.257436 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 Cl O O N N C C C C C C C C C C -0.055827 -0.209034 -0.238584 -0.332630 -0.065193 0.094546 0.170138 0.224133 0.477165 0.048370 -0.051240 -0.044021 0.048325 0.047435 -0.113582 0.00000 -2.01433824e+00 -1.82446208e-02 8.48621849e-03 2.11631139e+02 5.81400212e+00 1.30381622e+02 2.28148296e+00 9.47266793e+00 6.89946897e+01 -9.4674 -4.5921 -2.2812 0.0021 0.0022 0.0024 32.5693 45.4271 79.1400 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 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 32.4604 45.4105 79.1400 119.6179 133.4767 183.9778 216.2779 228.8551 258.0503 260.3348 338.5392 386.4148 392.0930 407.0090 417.0513 482.7124 492.1912 508.3144 592.1248 610.5636 622.3018 651.9361 699.5563 708.7009 713.0104 735.7525 816.2202 828.1214 871.3087 945.5877 952.3967 959.0411 995.2393 1015.3573 1041.9976 1078.1171 1091.5556 1119.5201 1127.7536 1158.6685 1196.2309 1219.5083 1277.6546 1303.6117 1316.2450 1350.7960 1372.1011 1375.1816 1393.0305 1406.5727 1471.2537 1474.7063 1484.0275 1584.1441 1602.2311 1648.2841 1716.9413 2988.2259 2996.3816 3098.1089 3109.5491 3167.7959 3168.6643 3197.5864 3199.6469 3610.3256 4.1997 5.4251 6.6354 5.6900 7.6732 7.7393 1.0454 5.7727 5.8884 8.0461 5.8801 7.7679 4.7676 2.9669 4.9891 2.0219 1.7965 3.3101 4.3787 8.8723 7.0307 5.7041 5.0144 4.5815 7.6801 4.5719 1.2519 1.5974 3.9220 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