Gaussian 09 GINC-KIMIK2133 CBGUSER 000044699 EM64L-G09RevD.01 11-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 219.5608999999999 0 1 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18040.inp" -scrdir="/scratch/" chk=000044699.chk nprocshared=8 mem=31GB #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 000044699 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 8 10 14 15 8 9 10 7 10 16 8 11 12 13 17 18 19 20 21 22 23 24 14 25 26 27 28 29 30 1.7731 1.2247 1.2242 1.4214 1.4202 1.3783 1.4493 1.3805 1.4467 1.3958 1.0153 1.5306 1.523 1.523 1.523 1.096 1.096 1.0956 1.0956 1.0964 1.0964 1.0956 1.0956 1.524 1.0978 1.0978 1.0962 1.0962 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 8 8 9 7 7 10 6 6 6 8 8 11 2 2 5 5 5 5 13 13 17 3 3 5 7 7 7 19 19 20 7 7 7 22 22 23 9 9 9 14 14 25 4 4 4 13 13 27 1 1 1 4 4 29 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 9 10 10 10 16 16 8 11 12 11 12 12 5 7 7 13 17 18 17 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 4 29 30 29 30 30 111.4976 125.0103 111.2366 123.7511 113.2054 123.676 123.1186 100.1252 111.2166 111.2364 110.5693 110.5465 112.5032 127.3517 124.006 108.6421 112.5269 108.4486 108.2284 109.7159 109.5943 108.2205 127.5621 125.6508 106.787 111.0659 111.2256 111.3525 108.2052 107.4866 107.3268 111.3707 111.2115 111.0588 107.3313 107.4875 108.2031 112.8121 110.0912 110.0397 109.2074 109.3198 105.0776 108.772 109.5539 109.6033 109.983 110.0345 108.8827 108.8386 108.057 108.1915 110.7141 110.6063 110.3476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 15 15 15 14 14 14 9 9 10 10 8 8 8 10 10 10 8 8 9 9 10 10 10 16 16 16 7 7 16 16 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 5 5 5 17 17 17 18 18 18 9 9 9 25 25 25 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 27 28 1 29 30 2 7 2 7 13 17 18 13 17 18 3 6 3 6 8 11 12 8 11 12 3 5 3 5 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 26 14 25 26 14 25 26 4 27 28 4 27 28 4 27 28 179.9954 59.747 -59.6637 -178.705 -60.0745 62.5642 0.013 -179.8357 -179.5017 0.6496 -88.9833 149.4578 32.2709 90.4727 -31.0862 -148.2731 179.5506 -0.5388 0.0286 179.9392 0.1572 117.0405 -116.7078 -179.7521 -62.8688 63.3829 -179.8774 0.2098 0.0324 -179.8804 179.6716 -0.4735 62.3059 -117.8391 -62.9493 116.9056 62.5995 -176.8191 -57.1573 172.9097 -66.5089 53.1529 -62.9498 57.6317 177.2934 57.1218 176.7921 -62.6434 -53.1865 66.4838 -172.9518 -177.3397 -57.6694 62.8951 -179.1826 -56.9147 58.442 -58.3477 63.9202 179.2769 60.3462 -177.3858 -62.0292 -179.2737 -59.2912 60.6523 57.9633 177.9458 -62.1108 -56.4953 63.4872 -176.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6718 LenP2D= 21956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.86D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00450 0.00462 0.00462 0.00850 0.01019 0.01294 0.01408 0.01419 0.01440 0.01606 0.01851 0.03695 0.03800 0.04409 0.04439 0.04760 0.05404 0.05486 0.05514 0.05639 0.05681 0.05787 0.05794 0.06629 0.08127 0.08219 0.09117 0.09524 0.10546 0.11158 0.12004 0.12244 0.12774 0.13525 0.15413 0.15466 0.16000 0.16000 0.16000 0.16001 0.16011 0.16038 0.16116 0.18500 0.20492 0.21971 0.22066 0.22347 0.22966 0.24000 0.24827 0.25037 0.25368 0.27020 0.29021 0.29792 0.30081 0.30156 0.30392 0.33674 0.33932 0.34005 0.34086 0.34107 0.34114 0.34132 0.34159 0.34173 0.34174 0.34196 0.34258 0.34341 0.35002 0.36665 0.37590 0.38438 0.41396 0.43546 0.45145 0.45731 0.48196 0.88954 0.93147 RFO step: Lambda=-1.09823336D-06. 1 2 3 0.00166410 0.00000264 0.00000000 0.00000250 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.52232 2.37500 2.37253 2.79293 2.71948 2.63988 2.77385 2.72111 2.79936 2.61610 1.92383 2.93758 2.92641 2.92639 2.92207 2.08828 2.08892 2.08831 2.08498 2.08527 2.08535 2.08508 2.08817 2.89232 2.08684 2.08686 2.10348 2.10311 2.09079 2.09048 1.95042 2.18337 1.95716 2.14242 1.99058 2.17161 2.12099 1.76086 1.96008 1.95955 1.91611 1.91691 1.94202 2.20688 2.20482 1.87147 1.95300 1.87093 1.87300 1.92837 1.92997 1.90654 2.18291 2.25556 1.84471 1.92683 1.91059 1.93783 1.89600 1.89622 1.89561 1.93765 1.91033 1.92649 1.89583 1.89647 1.89633 1.94008 1.91505 1.91768 1.90139 1.90147 1.88727 1.85776 1.91747 1.91868 1.93825 1.93687 1.89481 1.87648 1.85496 1.85417 1.96129 1.96146 1.94739 -3.13998 1.04319 -1.04095 -3.11808 -1.08297 1.13086 -0.02899 3.11708 3.13575 -0.00136 -1.54107 2.62532 0.57907 1.57502 -0.54177 -2.58802 -3.13436 0.00220 0.02975 -3.11687 0.00140 2.04063 -2.03855 -3.13895 -1.09971 1.10429 3.13406 -0.00222 -0.00874 3.13817 -3.13710 0.00002 1.07471 -2.07135 -1.06598 2.07114 1.21522 -2.98162 -0.88891 -3.12399 -1.03765 1.05506 -0.99823 1.08811 -3.10236 0.88524 2.97794 -1.21886 -1.05892 1.03379 3.12017 3.09897 -1.09151 0.99487 -3.13743 -1.03315 1.03963 -1.05415 1.05013 3.12291 1.05879 -3.12012 -1.04734 -3.13616 -1.04961 1.05978 1.03471 3.12126 -1.05253 -1.02051 1.06605 -3.10775 -0.00002 -0.00010 -0.00032 0.00002 -0.00030 -0.00006 -0.00011 -0.00010 0.00004 0.00029 -0.00002 0.00014 -0.00008 -0.00007 0.00003 0.00004 0.00005 0.00004 0.00003 0.00006 0.00006 0.00003 0.00004 -0.00006 0.00008 0.00008 0.00002 0.00002 0.00009 0.00008 0.00018 -0.00002 0.00013 -0.00011 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00009 -0.00003 -0.00006 0.00003 0.00004 0.00003 -0.00002 -0.00003 -0.00004 0.00004 0.00006 0.00001 -0.00005 -0.00003 -0.00003 0.00007 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00007 0.00001 0.00000 0.00002 0.00002 -0.00011 0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00004 0.00001 -0.00119 -0.00022 -0.00025 -0.00078 -0.00016 -0.00002 -0.00019 -0.00048 -0.00002 0.00067 -0.00003 0.00020 -0.00012 -0.00011 -0.00025 0.00005 0.00006 0.00003 0.00002 0.00012 0.00012 0.00003 0.00001 -0.00002 0.00018 0.00018 0.00004 0.00004 0.00013 0.00013 0.00015 -0.00016 0.00015 0.00001 -0.00023 0.00005 0.00018 0.00005 -0.00008 -0.00010 -0.00002 0.00002 0.00012 0.00011 -0.00008 -0.00003 0.00005 0.00032 0.00036 -0.00013 -0.00018 -0.00040 0.00034 -0.00040 0.00006 0.00017 0.00033 0.00015 -0.00014 -0.00024 -0.00030 0.00019 0.00036 0.00014 -0.00029 -0.00025 -0.00017 0.00011 0.00009 0.00004 0.00024 0.00026 -0.00077 -0.00011 0.00003 0.00002 -0.00003 -0.00003 0.00010 0.00007 0.00014 0.00015 0.00008 0.00008 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-0.00248 -0.00261 -0.00283 -0.00260 -0.00273 -0.00272 -0.00249 -0.00262 0.00376 0.00380 0.00392 0.00398 0.00403 0.00414 0.00385 0.00390 0.00401 -0.00057 -0.00007 -0.00115 -0.00016 0.00034 -0.00074 -0.00108 -0.00057 -0.00165 -0.00107 -0.00092 -0.00121 -0.00179 -0.00164 -0.00193 -0.00040 -0.00024 -0.00053 3.52186 2.37476 2.37202 2.79274 2.71857 2.63963 2.77344 2.72061 2.79940 2.61696 1.92378 2.93807 2.92605 2.92602 2.92210 2.08840 2.08905 2.08842 2.08505 2.08547 2.08555 2.08516 2.08829 2.89205 2.08712 2.08713 2.10349 2.10313 2.09105 2.09073 1.95124 2.18331 1.95762 2.14201 1.99052 2.17169 2.12097 1.76077 1.96007 1.95940 1.91609 1.91686 1.94230 2.20710 2.20471 1.87137 1.95339 1.87101 1.87323 1.92844 1.92990 1.90581 2.18340 2.25527 1.84450 1.92710 1.91094 1.93802 1.89587 1.89589 1.89522 1.93797 1.91085 1.92657 1.89543 1.89612 1.89612 1.94074 1.91534 1.91788 1.90130 1.90149 1.88615 1.85797 1.91761 1.91881 1.93800 1.93660 1.89487 1.87695 1.85527 1.85444 1.96136 1.96152 1.94631 -3.14018 1.04309 -1.04128 -3.11709 -1.08127 1.13119 -0.02930 3.11770 3.13566 -0.00053 -1.53893 2.62708 0.58153 1.57694 -0.54023 -2.58579 -3.13430 0.00153 0.03002 -3.11734 0.00165 2.04081 -2.03812 -3.13922 -1.10006 1.10419 3.13351 -0.00201 -0.00878 3.13889 -3.13681 -0.00061 1.07506 -2.07193 -1.06594 2.07026 1.21251 -2.98410 -0.89152 -3.12682 -1.04025 1.05233 -1.00095 1.08562 -3.10498 0.88899 2.98175 -1.21495 -1.05494 1.03781 3.12431 3.10282 -1.08761 0.99888 -3.13799 -1.03321 1.03849 -1.05431 1.05047 3.12217 1.05771 -3.12069 -1.04899 -3.13723 -1.05053 1.05857 1.03291 3.11962 -1.05447 -1.02091 1.06580 -3.10829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000059 0.007774 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.615765e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 8 10 14 15 8 9 10 7 10 16 8 11 12 13 17 18 19 20 21 22 23 24 14 25 26 27 28 29 30 1.8639 1.2568 1.2555 1.478 1.4391 1.397 1.4679 1.44 1.4814 1.3844 1.018 1.5545 1.5486 1.5486 1.5463 1.1051 1.1054 1.1051 1.1033 1.1035 1.1035 1.1034 1.105 1.5306 1.1043 1.1043 1.1131 1.1129 1.1064 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 8 8 9 7 7 10 6 6 6 8 8 11 2 2 5 5 5 5 13 13 17 3 3 5 7 7 7 19 19 20 7 7 7 22 22 23 9 9 9 14 14 25 4 4 4 13 13 27 1 1 1 4 4 29 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 9 10 10 10 16 16 8 11 12 11 12 12 5 7 7 13 17 18 17 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 4 29 30 29 30 30 111.7508 125.098 112.1368 122.7515 114.0521 124.424 121.5239 100.8898 112.3041 112.2742 109.7851 109.831 111.2695 126.445 126.327 107.2274 111.8985 107.1962 107.3151 110.4874 110.5791 109.2365 125.0716 129.2338 105.6938 110.399 109.4686 111.0294 108.6328 108.6453 108.6104 111.0192 109.4537 110.3797 108.623 108.6594 108.6518 111.1586 109.7242 109.8751 108.9418 108.9465 108.1328 106.4418 109.8628 109.932 111.0538 110.9743 108.5649 107.5143 106.2811 106.2362 112.3737 112.3831 111.5773 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 15 15 15 14 14 14 9 9 10 10 8 8 8 10 10 10 8 8 9 9 10 10 10 16 16 16 7 7 16 16 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 5 5 5 17 17 17 18 18 18 9 9 9 25 25 25 26 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 27 28 1 29 30 2 7 2 7 13 17 18 13 17 18 3 6 3 6 8 11 12 8 11 12 3 5 3 5 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 26 14 25 26 14 25 26 4 27 28 4 27 28 4 27 -179.9075 59.7702 -59.642 -178.6527 -62.0493 64.7933 -1.661 178.5958 179.6653 -0.0779 -88.2971 150.4195 33.1783 90.2422 -31.0412 -148.2824 -179.5856 0.1263 1.7046 -178.5835 0.08 116.9196 -116.8003 -179.8486 -63.009 63.2711 179.5683 -0.1273 -0.5008 179.8036 -179.7423 0.0013 61.5766 -118.6798 -61.0762 118.6674 69.627 -170.8344 -50.9308 -178.9916 -59.453 60.4506 -57.1944 62.3442 -177.7522 50.7202 170.6234 -69.8358 -60.6714 59.2317 178.7725 177.558 -62.5388 57.0019 -179.7613 -59.195 59.5666 -60.3984 60.1678 178.9295 60.6641 -178.7697 -60.0081 -179.6888 -60.138 60.7211 59.2845 178.8353 -60.3057 -58.4709 61.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.5608999999999 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.086583 0.000000 8.113504 4.603677 0.000000 2.605212 5.681856 5.679787 0.000000 7.453598 2.334089 2.337695 4.867321 0.000000 9.246795 3.471482 2.332150 6.748751 2.228709 0.000000 9.365802 2.437118 3.547120 6.880987 2.364605 1.446698 0.000000 8.156149 1.224705 3.461436 5.641064 1.378325 2.283489 1.530628 0.000000 6.365967 2.960568 2.941350 3.764969 1.449301 3.627769 3.773703 2.508466 0.000000 8.167842 3.461284 1.224189 5.638496 1.380473 1.395846 2.373330 2.276820 2.495862 0.000000 9.520847 3.047031 4.517901 7.221683 3.429218 2.450927 1.522961 2.510028 4.738103 3.436447 0.000000 10.651100 3.051359 4.516938 8.123427 3.421111 2.451267 1.523022 2.509732 4.728485 3.434003 2.532689 0.000000 4.986157 3.626325 3.626920 2.395239 2.472091 4.432347 4.567829 3.342097 1.522984 3.340922 5.130948 5.774650 0.000000 3.914259 4.802064 4.769025 1.421444 3.827580 5.878914 6.026420 4.707832 2.538047 4.689614 6.627520 7.137683 1.523966 0.000000 1.773118 6.880620 6.858685 1.420189 6.122623 8.079531 8.220385 6.920712 4.884682 6.908351 8.614109 9.401305 3.682041 2.348832 0.000000 10.005067 4.433804 2.667988 7.556154 3.199463 1.015278 2.180049 3.274618 4.548322 2.127859 2.862383 2.866144 5.301122 6.735353 8.889080 0.000000 6.606962 3.921055 2.647366 4.074923 2.075328 3.937657 4.388556 3.327033 1.095989 2.631338 5.491657 5.230215 2.155664 2.772163 5.035571 4.733864 0.000000 6.595159 2.684398 3.897282 4.075363 2.072506 4.255182 4.092942 2.653704 1.095952 3.313990 5.097910 4.806357 2.154087 2.785933 5.043098 5.226698 1.775794 0.000000 10.418620 4.089259 4.917062 8.146664 4.263028 2.747771 2.172412 3.468674 5.639513 3.965849 1.095638 2.822258 6.057864 7.574272 9.553670 2.761130 6.289327 6.068920 0.000000 9.760403 2.907263 5.445187 7.532864 4.000717 3.403145 2.174388 2.822880 5.186165 4.296329 1.095613 2.783319 5.544883 6.971164 8.889459 3.883835 6.052354 5.345983 1.775063 0.000000 8.699868 3.270602 4.346654 6.512367 3.361722 2.710957 2.176551 2.718918 4.519672 3.383739 1.096379 3.488297 4.598887 6.089023 7.923743 3.156872 5.306883 5.014395 1.767589 1.765759 0.000000 10.708789 3.278272 4.344950 8.128756 3.348035 2.711397 2.176837 2.719063 4.502975 3.379619 3.488450 1.096383 5.758244 7.006436 9.329626 3.162352 4.834772 4.495968 3.832565 3.783109 4.330062 0.000000 10.886794 2.911289 5.444063 8.417650 3.993125 3.403256 2.174252 2.822094 5.176609 4.294002 2.783398 1.095593 6.156577 7.466944 9.668745 3.886692 5.810637 5.062189 3.171228 2.584897 3.782798 1.765798 0.000000 11.514835 4.092439 4.916628 8.997872 4.256362 2.748394 2.172339 3.468402 5.631224 3.963996 2.821710 1.095590 6.640947 8.048454 10.306794 2.765634 6.050137 5.812803 2.670373 3.170175 3.832213 1.767563 1.774984 0.000000 5.051481 4.245066 3.189775 2.625498 2.716040 4.249991 4.650837 3.710658 2.161753 3.143153 5.092503 5.989171 1.097757 2.151348 3.957782 4.981666 2.518771 3.065560 5.896486 5.669672 4.425871 6.048222 6.502325 6.726755 0.000000 5.026333 3.177424 4.276606 2.615768 2.726668 4.559482 4.399075 3.150637 2.161099 3.737554 4.700378 5.646013 1.097757 2.152788 3.951643 5.463175 3.066563 2.503726 5.692040 4.949788 4.107946 5.797310 5.871926 6.535787 1.742723 0.000000 4.229631 4.672797 5.431496 2.065234 4.133547 6.318572 6.268554 4.822247 2.783955 5.199023 6.926528 7.228983 2.160077 1.096201 2.601577 7.243555 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7.389189 7.938668 8.500037 2.515480 3.094021 1.807328 0.000000 2.419642 6.924976 7.462960 2.123023 6.474219 8.550940 8.548372 7.151840 5.169452 7.442080 8.954846 9.667953 4.104365 2.722620 1.106400 9.414817 5.420793 5.114607 9.999681 9.011479 8.377427 9.639746 9.734680 10.643554 4.610273 4.243320 2.512063 3.094267 0.000000 2.418890 7.529300 6.871874 2.123008 6.490479 8.386008 8.697735 7.450724 5.193521 7.151638 9.185282 9.903774 4.116506 2.744679 1.106235 9.130203 5.138685 5.456431 10.147786 9.455797 8.531164 9.811113 10.169325 10.803458 4.244620 4.616181 3.128615 2.537773 1.829781 0.000000 1.1657547 0.1650145 0.1582986 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= 181 181 181 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6681 LenP2D= 21795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.11D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 179 179 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1145.88852111109 -1145.71396900769 0.174552103404 -1146.13970385961 -0.425734851927 -1146.18961617248 -0.049912312867 -1146.25215039193 -0.062534219451 -1146.25910496063 -0.006954568705 -1146.25952077615 -0.000415815516 -1146.25954454053 -0.000023764379 -1146.25963467143 -0.000090130896 -1146.25963364738 0.000001024044 -1146.25963504045 -0.000001393072 -1146.25963504310 -0.000000002644 -1146.25963506702 -0.000000023923 -1146.25963506958 -0.000000002564 -1146.25963506978 -0.000000000194 -1146.25963506980 -0.000000000024 -1146.25963506985 -0.000000000044 -1146.25963507 17 1.142890061012e+03 -4.909355530876e+03 1.513992088422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24372514e+00 -6.28647748e-02 -7.56636603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021310641 0.007835717 0.023269188 -0.015561215 0.041885594 -0.018110714 -0.023388189 -0.044590510 -0.000390685 -0.002243497 0.007293609 0.027288310 -0.013724350 0.013637538 -0.011491464 -0.004205996 -0.012297576 0.000995157 0.002270451 -0.002717815 0.001921616 0.015091907 -0.006601732 0.009063653 -0.006765441 -0.001023488 -0.006660369 0.039947078 -0.000598494 0.019363296 -0.000965556 0.009079362 0.007868253 0.006764036 0.004979456 -0.008689413 -0.003916693 0.003176573 0.013327536 0.018148049 -0.003124280 -0.008521999 0.009329959 -0.005473023 -0.017000489 -0.001931074 -0.003934077 0.000255863 0.001594355 -0.006248271 -0.002071722 0.002041838 0.004433536 -0.004926159 0.005930654 -0.002277894 0.001854520 0.000904551 0.004877427 -0.002277534 -0.004480264 -0.001771603 0.002675664 -0.001311428 -0.003512373 -0.004099587 -0.000196060 0.005496325 -0.000007888 0.004811346 -0.001680718 0.004274638 -0.000735702 -0.006054408 0.002284604 -0.000286116 0.006465971 -0.000661597 0.000465274 0.006125801 -0.011300314 -0.000327858 -0.010684513 -0.006898349 -0.002345127 0.005345020 -0.007578856 -0.003604289 -0.008041155 -0.003755159 0.044590510 0.011574966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.27500519300 -1146.27511604283 -0.000110849832 -1146.27511536673 0.000000676102 -1146.27511655734 -0.000001190605 -1146.27514317956 -0.000026622221 -1146.27514320723 -0.000000027669 -1146.27514325742 -0.000000050195 -1146.27514340486 -0.000000147443 -1146.27514342927 -0.000000024405 -1146.27514343010 -0.000000000835 -1146.27514343018 -0.000000000075 -1146.27514343017 0.000000000009 -1146.27514343016 0.000000000010 -1146.27514343 13 1.141817335319e+03 -4.874259338027e+03 1.497249009643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690680 -18.785016 -18.763386 -18.754674 -14.061758 -14.042697 -10.045149 -10.022592 -10.003899 -9.984595 -9.963702 -9.952829 -9.911102 -9.910595 -9.909484 -9.169550 -6.995616 -6.981662 -6.981071 -0.994508 -0.966090 -0.962081 -0.905561 -0.851456 -0.768735 -0.735333 -0.728455 -0.662996 -0.646183 -0.608494 -0.598507 -0.572844 -0.556780 -0.533310 -0.479105 -0.467518 -0.456556 -0.451486 -0.437008 -0.425557 -0.420175 -0.402904 -0.391223 -0.382872 -0.381266 -0.374640 -0.366615 -0.354138 -0.352837 -0.346221 -0.340528 -0.338064 -0.327164 -0.311250 -0.290770 -0.262094 -0.255832 -0.246049 -0.243129 -0.233395 -0.225555 -0.223181 -0.062466 -0.025709 -0.000724 0.034996 0.047630 0.072334 0.072804 0.085000 0.087881 0.098243 0.107011 0.110517 0.114602 0.126007 0.128963 0.132990 0.142480 0.154556 0.157101 0.159934 0.167244 0.170614 0.177126 0.182866 0.189561 0.193976 0.197284 0.202255 0.214878 0.224549 0.234657 0.247799 0.249902 0.265186 0.269617 0.272574 0.282288 0.293818 0.303054 0.315993 0.325474 0.335332 0.338085 0.345939 0.361026 0.369453 0.374627 0.390214 0.401106 0.406677 0.433107 0.439510 0.443993 0.471437 0.483182 0.498840 0.512674 0.545405 0.563806 0.581496 0.609533 0.622781 0.634823 0.643150 0.654702 0.700729 0.709202 0.729049 0.772329 0.779186 0.783913 0.797095 0.813882 0.828531 0.837266 0.844342 0.855238 0.868909 0.896973 0.898988 0.922763 0.936645 0.957395 0.964380 0.992629 1.013542 1.019571 1.045173 1.047208 1.070829 1.082104 1.083408 1.116831 1.122923 1.132548 1.138651 1.160333 1.186818 1.202185 1.243113 1.257496 1.346937 1.450422 1.492305 1.665584 1.701674 1.717394 5.893919 5.896951 5.918027 8.671251 22.351733 22.421741 22.449908 22.490789 22.563778 22.571623 22.607203 22.624562 22.645693 31.453633 31.512966 41.506538 41.535872 41.549171 217.548809 137.017045 29.117497 29.117212 29.117661 22.044008 22.044714 15.958904 15.955801 15.959601 15.959581 15.959540 15.958488 15.956141 15.956127 15.956461 21.398017 20.478862 20.497378 20.498010 2.198270 2.623659 2.478965 2.311703 1.981387 2.531453 1.639006 1.702153 1.761171 1.350678 1.885290 1.965652 1.591406 1.485093 1.501395 1.454251 1.551168 1.087652 1.273735 1.346507 1.253037 1.100767 1.723274 2.167167 1.756478 1.446615 1.220715 1.658429 1.494623 1.466976 1.473661 1.346362 1.593142 1.438989 1.149400 2.173533 2.384859 2.362237 2.262607 2.215224 1.974611 2.171493 2.402827 2.232809 2.593178 2.315808 1.891602 1.456739 1.339373 1.400226 1.545276 1.581888 1.430912 1.374763 1.170316 1.136872 1.285926 1.053829 1.167276 2.083180 1.234447 1.409771 1.484122 1.726102 1.404396 1.155639 1.776059 1.368030 1.298478 1.426830 1.679952 1.792305 1.608099 1.475216 1.157397 1.542426 1.879709 1.875207 1.366768 1.514376 1.942140 1.215818 1.204009 1.720572 1.901895 1.944018 1.932871 1.960097 2.350036 2.913864 2.846714 2.029594 2.055650 1.859545 2.018788 2.088311 2.174990 3.120870 2.060845 3.341634 2.016115 2.099893 2.487966 2.146586 2.546579 2.641129 2.900348 2.299747 2.553645 2.971992 2.694465 2.769918 2.685663 2.669496 2.709697 2.639763 2.928608 2.838854 2.912220 2.773761 2.870624 2.785702 2.970596 2.984489 3.177598 3.004185 2.897876 2.772343 3.031951 2.704538 3.000701 2.758190 2.578695 2.645722 2.610268 2.580664 3.013890 2.604913 2.699674 2.749843 2.694837 2.762399 2.623670 2.983749 3.455995 3.722501 3.767259 5.136192 5.129209 5.136777 16.520410 16.519778 16.572446 34.772722 57.397183 57.406298 57.391726 57.407849 57.398292 57.407072 57.398309 57.378913 57.380319 80.072633 80.075957 105.847693 105.845166 105.841990 561.730575 1.141817335319D+03 PT1013.800S 2017-05-11T02:05:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 0.002364 -0.194694 -0.229461 -0.207419 -0.149951 -0.430468 0.187196 0.139485 -0.370911 0.171260 -0.694154 -0.694347 -0.392216 -0.284927 -0.433263 0.320755 0.239726 0.238298 0.220503 0.244509 0.235270 0.233548 0.244447 0.221432 0.246383 0.244420 0.198108 0.200187 0.245963 0.247957 0.00000 -14.04270 -10.04515 -10.02259 -10.00390 -9.98460 -9.96370 -9.95283 -9.91110 -9.91059 -9.90948 -9.16955 -6.99562 -6.98166 -6.98107 -0.99451 -0.96609 -0.96208 -0.90556 -0.85146 -0.76874 -0.73533 -0.72846 -0.66300 -0.64618 -0.60849 -0.59851 -0.57284 -0.55678 -0.53331 -0.47911 -0.46752 -0.45656 -0.45149 -0.43701 -0.42556 -0.42017 -0.40290 -0.39122 -0.38287 -0.38127 -0.37464 -0.36662 -0.35414 -0.35284 -0.34622 -0.34053 -0.33806 -0.32716 -0.31125 -0.29077 -0.26209 -0.25583 -0.24605 -0.24313 -0.23340 -0.22556 -0.22318 -0.06247 -0.02571 -0.00072 0.03500 0.04763 0.07233 0.07280 0.08500 0.08788 0.09824 0.10701 0.11052 0.11460 0.12601 0.12896 0.13299 0.14248 0.15456 0.15710 0.15993 0.16724 0.17061 0.17713 0.18287 0.18956 0.19398 0.19728 0.20226 0.21488 0.22455 0.23466 0.24780 0.24990 0.26519 0.26962 0.27257 0.28229 0.29382 0.30305 0.31599 0.32547 0.33533 0.33808 0.34594 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-0.01477 -0.14988 0.12393 -0.04957 0.00178 -0.00227 0.00473 -0.00993 -0.00286 0.00032 0.02656 0.00095 0.00092 -0.00678 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97415 1.01195 1.08747 0.91962 1.79469 1.80214 1.79051 0.22819 0.22783 0.22864 0.81762 0.91060 0.76385 0.82805 0.96420 0.72788 1.13253 0.85915 0.97648 0.85206 1.24556 1.06911 1.06026 0.41703 0.24732 0.36177 1.13252 0.85918 0.97501 0.84879 1.20903 1.05280 1.11913 0.39800 0.24846 0.40338 1.13243 0.85931 0.94992 0.90407 0.93865 1.35239 1.11458 0.13090 0.46184 0.37931 1.15922 0.83099 0.82764 0.69766 1.00416 0.98097 1.10229 0.16640 0.05701 0.36777 1.15910 0.83119 0.81565 0.73714 1.00909 0.96820 1.15049 0.21185 0.12348 0.41330 1.17441 0.81395 0.73601 0.50294 0.89695 0.75747 0.89174 0.04984 -0.04931 0.04687 1.17453 0.81402 0.78845 0.26294 0.86469 0.84543 0.77639 0.09280 0.07648 0.14699 1.17428 0.81429 0.73216 0.64534 0.76728 0.98220 0.89681 0.03274 0.17827 0.13668 1.17448 0.81441 0.79255 0.11529 0.84247 0.86183 0.79564 0.15105 0.08140 0.17285 1.17425 0.81428 0.72645 0.69912 0.93010 0.91665 0.86301 0.21837 0.19322 0.14042 1.17425 0.81429 0.72649 0.69871 0.86641 0.94149 0.90155 0.14677 0.23085 0.17563 1.17426 0.81420 0.72807 0.61532 0.83873 0.94858 0.88802 0.03135 0.20737 0.13080 1.17443 0.81419 0.74451 0.62260 0.81044 0.94587 0.82084 0.03324 0.20845 0.10659 1.17452 0.81416 0.75164 0.73901 0.72374 0.99086 0.81841 0.06200 0.20554 0.11299 0.48760 0.18873 0.50899 0.25343 0.50961 0.25434 0.50960 0.27318 0.50629 0.24637 0.50887 0.25698 0.50902 0.25838 0.50627 0.24637 0.50966 0.27245 0.50994 0.24612 0.51030 0.24666 0.51387 0.28429 0.51392 0.28293 0.51163 0.24302 0.51155 0.24116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.045244 -0.221268 -0.246313 -0.223404 -0.194098 -0.419485 0.179133 0.157268 -0.360072 0.198017 -0.675870 -0.676432 -0.376708 -0.281163 -0.392868 0.323664 0.237587 0.236059 0.217224 0.247346 0.234149 0.232604 0.247359 0.217895 0.243938 0.243040 0.201842 0.203152 0.245355 0.247292 0.00000 1.49027094e+00 -1.22845546e-01 -7.38490425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7879 -0.3122 -1.8771 4.2390 -88.5407 -111.7954 -94.1307 3.7098 20.9998 2.5243 9.6149 -13.6398 4.0249 3.7098 20.9998 2.5243 283.1281 1.7671 -22.8203 30.2057 -36.2119 -62.0524 50.7745 -9.1368 -1.7197 4.1888 -7564.4386 -890.3803 -520.1486 154.4824 570.9354 72.9180 -9.6573 139.4862 -27.4519 -1318.5158 -1285.8872 -213.5386 -41.8317 72.8091 3.7533 0 -1146.2751434 2.709E-9 1.425E-4 7.1484488,-10.1408475,2.9923987,2.7581423,15.612831,1.8767923 C01 [X(C9H15Cl1N2O3)] 1.4902709 -0.1228455 -0.7384904 @ -0.000003390 -0.000004922 -0.000016272 0.000057618 -0.000092097 0.000000780 0.000175499 0.000268593 -0.000011235 -0.000317760 -0.000067337 -0.000217240 0.000192909 0.000004425 -0.000018220 0.000306966 0.000055669 0.000123707 0.000229643 0.000055062 0.000070348 -0.000324833 0.000111775 -0.000015080 0.000173467 0.000013659 0.000223447 -0.000604478 -0.000352966 -0.000144202 -0.000008245 -0.000065432 -0.000208270 -0.000190687 0.000000200 0.000109694 -0.000077149 -0.000051682 -0.000330347 0.000043740 0.000048362 0.000153287 0.000316789 0.000105011 0.000443399 -0.000013204 -0.000001907 -0.000025537 -0.000008782 -0.000025252 -0.000045718 -0.000018677 -0.000025303 -0.000081824 0.000017792 -0.000010205 0.000047184 0.000006783 0.000034448 0.000023474 -0.000043751 0.000024824 0.000047497 0.000018510 0.000001216 -0.000080418 0.000049487 0.000025335 -0.000025324 0.000047288 -0.000031637 -0.000012047 -0.000014381 0.000004914 0.000118057 0.000007231 0.000045662 0.000098884 0.000019956 0.000014317 -0.000012040 0.000025308 -0.000023453 -0.000011063 -0.000028143 -0.000010724 -0.000116040 -0.000035510 -0.000050555 -0.000088880 219.5608999999999 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000044699 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.5608999999999 0 1 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18833.inp" -scrdir="/scratch/" chk=000044699-Freq.chk nprocshared=8 mem=31GB #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 000044699 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000144 0.098623 0.031544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.105707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.9178328209 188 432 188 62 62 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.5608999999999 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172311 0.000000 8.182113 4.709706 0.000000 2.675759 5.720059 5.701136 0.000000 7.551172 2.370021 2.393174 4.907593 0.000000 9.302666 3.568997 2.385663 6.771666 2.251314 0.000000 9.425646 2.512113 3.625909 6.908692 2.377875 1.481357 0.000000 8.243646 1.256795 3.551544 5.681831 1.396967 2.341148 1.554502 0.000000 6.477648 2.993754 2.962886 3.802915 1.467857 3.659826 3.809100 2.542470 0.000000 8.270195 3.565610 1.255488 5.695829 1.439952 1.384383 2.404700 2.353926 2.552451 0.000000 9.529912 3.116812 4.632427 7.226540 3.461514 2.516708 1.548592 2.538566 4.780816 3.496461 0.000000 10.758623 3.114104 4.626979 8.191138 3.461984 2.516259 1.548581 2.539272 4.797160 3.495103 2.556580 0.000000 5.062566 3.660535 3.651250 2.409866 2.497737 4.451776 4.589628 3.373015 1.546295 3.392979 5.145304 5.833053 0.000000 4.051367 4.818145 4.772920 1.477954 3.844820 5.898148 6.050178 4.732297 2.538134 4.735615 6.646539 7.196258 1.530550 0.000000 1.863931 6.937865 6.898177 1.439087 6.189743 8.130020 8.276636 6.987406 4.947660 6.992180 8.641602 9.501871 3.720356 2.414882 0.000000 10.040979 4.538072 2.712785 7.567955 3.224794 1.018047 2.221694 3.335314 4.578867 2.103978 2.942738 2.943838 5.315106 6.748983 8.927196 0.000000 6.753665 3.957850 2.613783 4.138192 2.082045 3.940499 4.409311 3.356776 1.105072 2.648315 5.526105 5.291226 2.192797 2.797689 5.130100 4.731828 0.000000 6.741251 2.694217 3.923620 4.137826 2.083839 4.295054 4.130859 2.676075 1.105412 3.374860 5.140473 4.871183 2.194218 2.801359 5.131617 5.267039 1.802234 0.000000 10.483721 4.143070 5.111008 8.211723 4.336298 2.862296 2.193704 3.506218 5.725678 4.077530 1.105085 2.786287 6.129450 7.649022 9.639167 2.910974 6.371859 6.135266 0.000000 9.668916 2.872993 5.511138 7.437239 3.954707 3.452317 2.180454 2.764210 5.138609 4.313852 1.103327 2.812815 5.463095 6.888363 8.812777 3.972958 6.008521 5.293204 1.793784 0.000000 8.725009 3.412920 4.426675 6.542943 3.416418 2.728329 2.200504 2.796263 4.589009 3.424276 1.103477 3.520726 4.640537 6.141407 7.975041 3.159283 5.352686 5.100050 1.794047 1.792226 0.000000 10.898841 3.411126 4.415762 8.262149 3.417920 2.726116 2.200398 2.798817 4.619218 3.421121 3.520628 1.103521 5.870201 7.123829 9.503642 3.158647 4.930801 4.627844 3.794755 3.829725 4.372036 0.000000 10.907965 2.867830 5.505178 8.397210 3.953178 3.451673 2.180292 2.763057 5.151788 4.311485 2.814216 1.103377 6.128216 7.430352 9.675288 3.974122 5.785436 5.022766 3.151679 2.620097 3.829937 1.792444 0.000000 11.612705 4.140092 5.107890 9.072934 4.337345 2.863147 2.193392 3.506479 5.740036 4.077763 2.784440 1.105011 6.717920 8.132004 10.418157 2.913756 6.170338 5.911738 2.556979 3.146742 3.794193 1.794181 1.793979 0.000000 5.101942 4.308951 3.201736 2.629001 2.751140 4.264495 4.679805 3.760350 2.182456 3.183145 5.125545 6.052836 1.104307 2.158560 3.978264 4.986544 2.529452 3.102795 6.002275 5.620029 4.471288 6.142063 6.494745 6.812316 0.000000 5.079607 3.201710 4.332684 2.622223 2.756341 4.596048 4.425241 3.177071 2.184402 3.808295 4.714865 5.697133 1.104318 2.158628 3.974367 5.497551 3.103083 2.532278 5.756822 4.858250 4.171618 5.908375 5.835942 6.585829 1.788318 0.000000 4.386333 4.686667 5.461471 2.131033 4.167109 6.365224 6.313597 4.857621 2.803541 5.272299 6.962073 7.305755 2.192187 1.113115 2.680105 7.286979 3.167442 2.609538 8.014522 7.055757 6.578431 7.189360 7.400580 8.315268 3.094965 2.521929 0.000000 4.404061 5.512768 4.608682 2.131761 4.166467 6.128947 6.497658 5.263677 2.806972 4.837515 7.248237 7.592207 2.191033 1.112920 2.680076 6.906536 2.609484 3.178167 8.193189 7.604724 6.771676 7.389189 7.938669 8.500037 2.515481 3.094022 1.807328 0.000000 2.419641 6.924976 7.462960 2.123024 6.474219 8.550940 8.548371 7.151840 5.169452 7.442080 8.954846 9.667953 4.104364 2.722619 1.106401 9.414817 5.420794 5.114607 9.999681 9.011478 8.377427 9.639746 9.734680 10.643554 4.610273 4.243320 2.512063 3.094267 0.000000 2.418890 7.529300 6.871874 2.123009 6.490479 8.386009 8.697735 7.450724 5.193522 7.151638 9.185282 9.903774 4.116506 2.744680 1.106235 9.130203 5.138686 5.456431 10.147786 9.455797 8.531164 9.811113 10.169325 10.803458 4.244620 4.616181 3.128615 2.537773 1.829782 0.000000 C9H15ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.5608999999999 AuxInfo=1/0/N:11,12,13,9,14,15,8,10,7,1,6,5,2,3,4/E:(1,2)/CRV:7.3,8.3,13.1,14.1/rA:30ClO1O1ONNCC3CC3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s5;s3s5s6;s7;s7;s9;s4s13;s1s4;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1657545 0.1650145 0.1582986 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= 7750 NPrTT= 38585 LenC2= 6681 LenP2D= 21795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.11D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1145.90913116482 -1145.63199861908 0.277132545735 -1146.14459984892 -0.512601229833 -1146.21800187328 -0.073402024370 -1146.26492033419 -0.046918460909 -1146.27448063316 -0.009560298970 -1146.27500148039 -0.000520847228 -1146.27503843192 -0.000036951527 -1146.27505069248 -0.000012260560 -1146.27518946981 -0.000138777327 -1146.27518900848 0.000000461326 -1146.27518972673 -0.000000718248 -1146.27518982263 -0.000000095897 -1146.27518985946 -0.000000036838 -1146.27518986109 -0.000000001621 -1146.27518986128 -0.000000000199 -1146.27518986134 -0.000000000055 -1146.27518986132 0.000000000023 -1146.27518986 18 1.141817044963e+03 -4.874258736969e+03 1.497248669323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.40D-15 1.08D-09 XBig12= 1.82D+02 6.73D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.40D-15 1.08D-09 XBig12= 9.02D+01 1.76D+00. 90 vectors produced by pass 2 Test12= 8.40D-15 1.08D-09 XBig12= 4.63D-01 7.40D-02. 90 vectors produced by pass 3 Test12= 8.40D-15 1.08D-09 XBig12= 3.25D-04 1.97D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.08D-09 XBig12= 3.79D-08 2.59D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.08D-09 XBig12= 4.17D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.08D-09 XBig12= 6.74D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.128 6.978 120.998 0.162 1.326 104.104 216.370 16.722 241.938 0.835 17.834 174.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1047.900S 2017-05-11T02:07:56.000+02:00 -100.69068 -18.78502 -18.76339 -18.75468 -14.06177 -14.04270 -10.04516 -10.02261 -10.00390 -9.98460 -9.96370 -9.95283 -9.91110 -9.91060 -9.90949 -9.16955 -6.99562 -6.98166 -6.98107 -0.99451 -0.96609 -0.96208 -0.90557 -0.85146 -0.76874 -0.73534 -0.72846 -0.66300 -0.64618 -0.60850 -0.59851 -0.57285 -0.55678 -0.53331 -0.47911 -0.46752 -0.45656 -0.45149 -0.43701 -0.42556 -0.42018 -0.40291 -0.39122 -0.38287 -0.38127 -0.37464 -0.36662 -0.35414 -0.35284 -0.34622 -0.34053 -0.33807 -0.32716 -0.31125 -0.29077 -0.26208 -0.25583 -0.24605 -0.24313 -0.23340 -0.22556 -0.22318 -0.06247 -0.02571 -0.00073 0.03499 0.04763 0.07233 0.07279 0.08499 0.08787 0.09824 0.10701 0.11052 0.11460 0.12600 0.12895 0.13296 0.14248 0.15456 0.15711 0.15993 0.16724 0.17061 0.17712 0.18286 0.18956 0.19397 0.19728 0.20223 0.21487 0.22454 0.23464 0.24779 0.24990 0.26518 0.26961 0.27256 0.28228 0.29381 0.30305 0.31599 0.32547 0.33530 0.33808 0.34593 0.36101 0.36945 0.37462 0.39021 0.40109 0.40667 0.43308 0.43950 0.44399 0.47143 0.48317 0.49883 0.51267 0.54540 0.56379 0.58148 0.60956 0.62276 0.63481 0.64313 0.65466 0.70071 0.70917 0.72902 0.77232 0.77918 0.78392 0.79708 0.81385 0.82853 0.83726 0.84435 0.85523 0.86891 0.89695 0.89898 0.92275 0.93666 0.95738 0.96437 0.99262 1.01353 1.01956 1.04515 1.04720 1.07083 1.08210 1.08341 1.11684 1.12292 1.13255 1.13865 1.16031 1.18679 1.20217 1.24312 1.25750 1.34693 1.45042 1.49229 1.66558 1.70167 1.71740 5.89392 5.89693 5.91801 8.67123 22.35172 22.42173 22.44991 22.49079 22.56377 22.57162 22.60721 22.62456 22.64569 31.45362 31.51296 41.50653 41.53587 41.54917 217.54881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.045242 -0.221210 -0.246274 -0.223401 -0.194055 -0.419472 0.179137 0.157104 -0.360123 0.197899 -0.675836 -0.676394 -0.376812 -0.281089 -0.392888 0.323677 0.237631 0.236063 0.217220 0.247364 0.234161 0.232610 0.247371 0.217901 0.243960 0.243103 0.201825 0.203117 0.245360 0.247293 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 O N N C C C C C C C C C -0.045242 -0.221210 -0.246274 -0.223401 -0.194055 -0.095795 0.179137 0.157104 0.113570 0.197899 0.022909 0.021488 0.110252 0.123854 0.099765 0.00000 -1.52098575e+00 1.91908704e-01 -6.56709418e-01 1.61128050e+02 6.97831129e+00 1.20998420e+02 1.62434602e-01 1.32621799e+00 1.04104303e+02 -18.7571 -0.0019 -0.0002 0.0018 3.8543 4.5218 14.5227 20.8758 37.3047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0184 20.6755 37.1689 49.8889 76.1758 88.6854 109.1779 116.4073 135.6815 196.1383 202.0078 208.3694 232.2630 258.2686 284.2164 295.3479 309.7895 349.3863 423.0299 435.4024 461.8330 473.3247 575.6191 605.1223 618.6389 697.0142 703.8238 728.0126 741.5724 770.4430 852.0684 884.2132 908.7803 934.8824 936.3632 955.8591 982.7880 1004.8236 1037.1160 1047.4238 1065.4045 1087.7113 1143.9807 1173.4493 1174.7911 1176.7938 1201.6464 1225.4561 1266.9124 1282.9277 1284.8675 1311.4958 1339.6764 1355.1419 1364.8233 1373.6206 1383.5603 1392.7535 1400.5640 1454.4304 1457.5664 1458.8447 1463.3657 1476.0979 1476.8622 1484.5451 1491.3816 1649.7994 1713.1990 2923.1573 2974.5613 2977.5064 2988.9421 2991.2012 3009.9247 3023.7189 3053.5181 3067.8824 3088.4147 3092.9398 3095.8290 3102.4169 3107.0337 3606.5199 6.7384 5.5284 5.4547 2.2283 5.1278 2.7729 5.3886 2.2159 7.4158 4.8813 1.5918 1.7916 1.2566 2.4227 2.5010 5.3187 2.4952 7.2464 5.6663 3.4844 1.5023 2.3097 4.4653 8.9336 3.2298 8.7487 6.0378 6.1905 6.9954 1.1780 1.5811 2.6406 5.3023 1.5062 2.1043 1.3198 1.9116 1.3026 9.5872 3.4990 2.9233 3.4253 1.3527 2.4903 1.5411 4.0947 2.1092 1.7220 2.7614 1.2280 1.1353 1.1760 1.4694 2.0714 2.0336 1.1872 1.4563 1.3610 1.5552 1.1053 1.0956 1.0469 1.0489 1.0785 1.0691 1.0663 1.0855 10.7294 9.7821 1.0542 1.1070 1.0506 1.0347 1.0352 1.0591 1.0586 1.1154 1.1041 1.1009 1.1002 1.1064 1.1011 1.1005 1.0800 0.0013 0.0014 0.0044 0.0033 0.0175 0.0128 0.0378 0.0177 0.0804 0.1106 0.0383 0.0458 0.0399 0.0952 0.1190 0.2734 0.1411 0.5212 0.5974 0.3892 0.1888 0.3049 0.8717 1.9274 0.7283 2.5042 1.7622 1.9331 2.2666 0.4120 0.6763 1.2164 2.5801 0.7756 1.0870 0.7105 1.0878 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