Gaussian 09 GINC-KIMIK2028 CBGUSER 000239004 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.4607999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-978.inp" -scrdir="/scratch/" chk=000239004.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239004 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 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 15 6 14 14 13 9 10 13 16 11 12 13 17 10 18 19 20 21 12 22 23 24 25 15 1.7432 1.7509 1.7487 1.4199 1.3884 1.1887 1.3037 1.5247 1.5236 1.4964 1.1003 1.5236 1.5256 1.4908 1.1049 1.5105 1.088 1.0895 1.0925 1.088 1.5098 1.0892 1.089 1.0883 1.0894 1.5495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 9 9 10 10 13 11 11 12 12 13 7 7 10 10 18 7 7 9 9 20 8 8 12 12 22 8 8 11 11 24 6 6 7 4 4 5 1 1 1 2 2 3 4 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 13 13 16 13 16 16 13 17 13 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 7 8 8 5 15 15 2 3 14 3 14 14 111.429 112.2737 119.3714 118.5667 121.6114 117.8798 111.2584 121.6548 117.1945 120.2349 117.1726 111.9753 119.0992 119.3804 120.0579 119.3614 110.6486 119.4083 118.9557 119.7118 120.2334 110.3566 118.6132 119.8191 119.8807 119.8866 110.4056 119.7387 118.6453 119.9367 119.9992 110.3827 116.0573 125.3133 118.623 129.8641 103.5513 126.5836 109.4668 109.5806 109.2293 109.2399 109.6089 109.702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 4 4 13 13 16 16 13 13 16 16 9 9 10 10 16 16 13 13 17 17 13 13 17 17 11 11 12 12 17 17 18 18 19 19 22 22 23 23 4 4 4 5 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 6 14 14 13 13 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 5 15 7 8 18 19 18 19 20 21 20 21 6 8 6 8 6 8 22 23 22 23 24 25 24 25 6 7 6 7 6 7 20 21 20 21 24 25 24 25 1 2 3 1 2 3 175.27 -1.7524 178.5919 178.7137 -0.3553 138.5212 -2.4207 -2.7537 -143.6956 -1.7246 -141.9208 142.1036 1.9074 93.5019 -87.3636 23.3358 -157.5297 -122.6226 56.5119 141.1533 0.7597 -3.0423 -143.4359 1.5434 -138.7314 143.3603 3.0855 -165.3449 15.608 124.1489 -54.8983 -19.4782 161.4746 -142.5489 0.2154 -0.0781 142.6862 -142.7363 0.0664 -0.1737 142.629 179.4235 59.493 -60.45 -0.2474 -120.1779 119.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36388 LenC2= 6447 LenP2D= 20278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.02D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00255 0.00794 0.01055 0.01595 0.01804 0.01823 0.01840 0.02325 0.02341 0.02929 0.03005 0.03009 0.03103 0.03391 0.03471 0.03516 0.03686 0.04696 0.05178 0.09131 0.10292 0.10417 0.10440 0.10555 0.11045 0.11090 0.11416 0.15319 0.15908 0.16136 0.16272 0.17219 0.17449 0.18206 0.21819 0.24982 0.25014 0.25121 0.25220 0.25444 0.25848 0.26037 0.26429 0.26636 0.26794 0.27570 0.28827 0.30333 0.30480 0.30603 0.32065 0.32637 0.33285 0.33639 0.33799 0.34540 0.34688 0.34876 0.34918 0.34950 0.34992 0.35054 0.35088 0.36239 0.42006 0.49461 0.70811 1.08551 RFO step: Lambda=-5.90689596D-07. 1 2 3 0.00315823 0.00000488 0.00000000 0.00000391 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.47513 3.53434 3.53294 2.86262 2.61843 2.33470 2.50499 2.94190 2.90573 2.83008 2.06725 2.92862 2.93341 2.80959 2.06169 2.88200 2.06720 2.06635 2.06381 2.06650 2.87391 2.06569 2.06593 2.06634 2.06556 2.95410 1.95894 1.89611 2.08160 2.01522 2.12116 2.03259 1.99249 2.10024 2.02769 2.10877 2.01520 1.99506 2.04995 2.02945 2.08012 2.05150 2.01189 2.03484 2.04061 2.05329 2.06609 2.01405 2.03096 2.04935 2.07493 2.06534 2.00021 2.06521 2.02367 2.07228 2.07501 1.99191 1.98858 2.20058 2.09365 2.24257 1.86694 2.17365 1.90782 1.90602 1.92397 1.90302 1.90209 1.92074 -3.07886 0.02382 -3.10924 -3.07424 0.03794 2.42994 -0.05675 -0.04607 -2.53275 -0.01631 -2.50119 2.55507 0.07020 1.09041 -2.02374 -0.12520 3.04383 -2.70859 0.46045 2.44849 -0.01795 -0.08219 -2.54863 0.00293 -2.46055 2.52654 0.06306 -2.59004 0.52052 2.48150 -0.69113 -0.04870 3.06185 -2.55915 -0.00342 0.01401 2.56975 -2.54868 0.01014 0.01519 2.57401 -3.07447 1.11491 -0.97106 0.07523 -2.01858 2.17863 0.00000 -0.00003 -0.00018 -0.00005 -0.00012 -0.00006 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00010 -0.00010 0.00000 0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00025 0.00002 0.00011 -0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00005 -0.00003 0.00005 -0.00002 -0.00007 0.00004 0.00003 -0.00012 -0.00006 0.00015 -0.00008 0.00011 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 -0.00006 0.00003 -0.00006 0.00002 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00104 0.00061 0.00041 -0.00054 0.00013 0.00005 0.00005 -0.00006 0.00007 -0.00015 0.00000 -0.00009 0.00042 -0.00011 0.00003 0.00025 -0.00007 -0.00007 -0.00003 -0.00010 0.00017 -0.00009 -0.00007 -0.00011 -0.00007 -0.00061 0.00017 0.00012 -0.00007 -0.00003 0.00015 -0.00012 0.00000 0.00021 0.00003 -0.00054 -0.00019 0.00028 -0.00030 0.00008 -0.00014 -0.00003 0.00024 -0.00026 -0.00005 -0.00031 0.00004 0.00038 -0.00012 -0.00018 -0.00016 -0.00024 0.00037 -0.00046 0.00005 -0.00014 0.00010 0.00031 0.00003 -0.00002 -0.00001 -0.00026 0.00012 0.00014 -0.00033 -0.00024 0.00033 -0.00026 0.00019 0.00030 0.00080 -0.00006 -0.00048 -0.00015 -0.00019 -0.00021 -0.00032 -0.00006 -0.00017 0.00018 -0.00007 0.00024 -0.00001 -0.00021 -0.00017 -0.00034 -0.00031 -0.00036 -0.00032 0.00085 0.00061 -0.00015 -0.00040 0.00053 0.00055 -0.00010 -0.00008 -0.00067 -0.00071 -0.00054 -0.00058 0.00024 0.00020 -0.00053 -0.00019 -0.00032 0.00001 -0.00058 0.00003 -0.00051 0.00011 0.00062 0.00070 0.00073 0.00023 0.00031 0.00033 -0.00039 -0.00027 -0.00071 -0.00032 -0.00017 -0.00006 0.00002 0.00010 0.00004 -0.00003 -0.00001 0.00003 0.00018 -0.00014 -0.00002 -0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00004 -0.00062 0.00011 0.00031 0.00017 -0.00028 -0.00010 -0.00018 0.00025 0.00014 -0.00016 -0.00005 0.00001 0.00004 -0.00016 -0.00028 -0.00003 0.00009 0.00021 -0.00023 -0.00012 0.00002 0.00009 0.00012 -0.00011 0.00020 -0.00009 0.00015 -0.00011 -0.00043 -0.00022 -0.00014 0.00020 0.00034 -0.00004 0.00000 0.00004 -0.00015 0.00009 0.00006 -0.00014 -0.00009 0.00014 -0.00005 0.00014 0.00000 0.00040 0.00036 0.00069 0.00017 0.00027 0.00018 0.00044 -0.00012 0.00014 0.00009 0.00040 0.00012 0.00043 -0.00383 -0.00392 -0.00382 -0.00391 -0.00372 -0.00382 0.00018 0.00026 0.00012 0.00020 0.00019 0.00051 0.00022 0.00054 0.00003 0.00013 0.00005 0.00015 0.00002 0.00013 -0.00045 -0.00001 0.00010 0.00054 -0.00054 0.00029 -0.00067 0.00016 0.00220 0.00220 0.00217 0.00251 0.00251 0.00249 0.00066 0.00034 -0.00030 -0.00086 -0.00004 -0.00001 0.00007 0.00004 0.00011 -0.00018 -0.00001 -0.00005 0.00060 -0.00025 0.00001 0.00021 -0.00005 -0.00012 -0.00001 -0.00011 0.00016 -0.00006 -0.00006 -0.00007 -0.00011 -0.00124 0.00028 0.00043 0.00010 -0.00030 0.00005 -0.00030 0.00025 0.00036 -0.00013 -0.00059 -0.00018 0.00033 -0.00046 -0.00020 -0.00017 0.00006 0.00044 -0.00049 -0.00017 -0.00029 0.00013 0.00050 -0.00023 0.00002 -0.00025 -0.00009 0.00026 -0.00089 -0.00017 -0.00028 0.00031 0.00064 -0.00001 -0.00002 0.00003 -0.00041 0.00021 0.00020 -0.00047 -0.00033 0.00046 -0.00031 0.00033 0.00030 0.00120 0.00030 0.00021 0.00002 0.00008 -0.00003 0.00012 -0.00019 -0.00004 0.00027 0.00033 0.00036 0.00042 -0.00404 -0.00409 -0.00416 -0.00422 -0.00409 -0.00414 0.00103 0.00086 -0.00004 -0.00020 0.00072 0.00106 0.00011 0.00046 -0.00063 -0.00057 -0.00049 -0.00043 0.00026 0.00032 -0.00098 -0.00021 -0.00022 0.00056 -0.00112 0.00033 -0.00118 0.00027 0.00282 0.00290 0.00290 0.00274 0.00282 0.00282 3.47578 3.53468 3.53264 2.86175 2.61839 2.33468 2.50505 2.94194 2.90584 2.82990 2.06723 2.92857 2.93401 2.80934 2.06170 2.88221 2.06715 2.06623 2.06380 2.06639 2.87407 2.06563 2.06587 2.06627 2.06545 2.95286 1.95923 1.89654 2.08170 2.01491 2.12121 2.03229 1.99275 2.10060 2.02756 2.10818 2.01503 1.99539 2.04949 2.02925 2.07995 2.05157 2.01233 2.03435 2.04044 2.05301 2.06623 2.01455 2.03072 2.04937 2.07468 2.06525 2.00048 2.06432 2.02350 2.07200 2.07531 1.99255 1.98857 2.20056 2.09369 2.24215 1.86715 2.17385 1.90735 1.90569 1.92443 1.90271 1.90241 1.92104 -3.07766 0.02412 -3.10903 -3.07421 0.03802 2.42990 -0.05663 -0.04626 -2.53279 -0.01604 -2.50086 2.55543 0.07061 1.08637 -2.02783 -0.12937 3.03961 -2.71267 0.45631 2.44952 -0.01709 -0.08223 -2.54884 0.00364 -2.45949 2.52665 0.06352 -2.59067 0.51995 2.48101 -0.69156 -0.04844 3.06218 -2.56013 -0.00362 0.01379 2.57030 -2.54980 0.01046 0.01402 2.57428 -3.07165 1.11782 -0.96816 0.07797 -2.01575 2.18145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000048 0.009513 0.003158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.747206e-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 R26 1 2 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 15 6 14 14 13 9 10 13 16 11 12 13 17 10 18 19 20 21 12 22 23 24 25 15 1.839 1.8703 1.8696 1.5148 1.3856 1.2355 1.3256 1.5568 1.5376 1.4976 1.0939 1.5498 1.5523 1.4868 1.091 1.5251 1.0939 1.0935 1.0921 1.0935 1.5208 1.0931 1.0932 1.0935 1.093 1.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 6 4 9 9 10 10 13 11 11 12 12 13 7 7 10 10 18 7 7 9 9 20 8 8 12 12 22 8 8 11 11 24 6 6 7 4 4 5 1 1 1 2 2 3 4 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 13 13 16 13 16 16 13 17 13 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 7 8 8 5 15 15 2 3 14 3 14 14 112.2392 108.6391 119.2672 115.4636 121.5333 116.4589 114.1615 120.335 116.178 120.8234 115.4626 114.3085 117.4535 116.2792 119.182 117.5426 115.2729 116.588 116.9186 117.645 118.3784 115.3966 116.3652 117.4192 118.8846 118.3352 114.6038 118.3277 115.9477 118.733 118.8891 114.1278 113.9372 126.0842 119.9575 128.4896 106.9675 124.541 109.31 109.207 110.2353 109.0352 108.9815 110.0502 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 14 6 6 4 4 13 13 16 16 13 13 16 16 9 9 10 10 16 16 13 13 17 17 13 13 17 17 11 11 12 12 17 17 18 18 19 19 22 22 23 23 4 4 4 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 6 14 14 13 13 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 15 13 5 15 7 8 18 19 18 19 20 21 20 21 6 8 6 8 6 8 22 23 22 23 24 25 24 25 6 7 6 7 6 7 20 21 20 21 24 25 24 25 1 2 3 1 2 -176.4057 1.365 -178.1463 -176.1408 2.1737 139.2251 -3.2513 -2.6398 -145.1161 -0.9346 -143.3075 146.3948 4.0219 62.4758 -115.952 -7.1736 174.3987 -155.1907 26.3816 140.2881 -1.0286 -4.7092 -146.0259 0.1676 -140.9792 144.7599 3.6131 -148.3982 29.8236 142.1797 -39.5986 -2.7905 175.4312 -146.6284 -0.1957 0.8029 147.2356 -146.0284 0.5807 0.8705 147.4796 -176.1539 63.8797 -55.6379 4.3105 -115.6559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 260.4607999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852840 0.000000 2.853095 2.853301 0.000000 3.869311 2.888816 2.900597 0.000000 2.915275 3.648433 3.646286 2.335891 0.000000 5.004203 4.192594 4.180440 1.419873 2.700486 0.000000 7.380512 6.258646 6.277331 3.648416 4.941425 2.377503 0.000000 6.446098 4.640039 4.786931 2.705342 4.908220 2.483699 2.568814 0.000000 8.169551 6.875690 7.411556 4.593693 5.664559 3.355886 1.524722 3.474163 0.000000 7.659935 6.898381 7.058585 4.319935 4.913310 2.913388 1.523563 3.948238 1.510531 0.000000 7.903219 5.860159 6.187038 4.206561 6.364276 3.840414 3.028051 1.523601 3.533810 4.448742 0.000000 7.522002 5.796761 5.419899 3.905864 6.111679 3.676817 3.213592 1.525649 4.253170 4.732806 1.509799 0.000000 6.105815 4.826964 4.881330 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97472 1.01050 1.09461 0.89502 1.78859 1.79640 1.80322 0.22824 0.22732 0.22668 0.74656 0.84858 0.93626 0.60138 0.73485 0.90922 0.74386 1.22399 0.97454 1.01107 1.09220 0.89879 1.80340 1.79693 1.78789 0.22681 0.22739 0.22831 0.93706 0.85420 0.73741 0.91837 0.78326 0.55438 0.74386 1.22399 0.97456 1.01102 1.09283 0.89820 1.80343 1.79444 1.79032 0.22677 0.22764 0.22802 0.93820 0.82213 0.76926 0.91527 0.72741 0.60561 1.13246 0.85910 0.96208 0.91042 0.95943 1.18102 1.25875 0.16701 0.34983 0.45952 1.13251 0.85911 0.98705 0.81825 1.30570 1.08822 1.00077 0.40136 0.17647 0.33538 1.16017 0.82969 0.93022 0.81787 0.76988 1.10330 0.91611 -0.05323 0.20149 0.28148 1.17416 0.81424 0.72953 0.55384 0.87594 0.89502 0.90660 0.09730 0.07106 0.13588 1.17417 0.81426 0.73222 0.55665 0.91992 0.85148 0.90744 0.10937 0.04345 0.13942 1.17422 0.81436 0.73738 0.58253 0.91759 0.88717 0.88328 0.20017 0.15748 0.14292 1.17419 0.81438 0.73327 0.60738 0.93993 0.84833 0.90476 0.19190 0.10002 0.18827 1.17419 0.81440 0.73512 0.58679 0.88784 0.92096 0.88772 0.14069 0.17504 0.13345 1.17421 0.81440 0.73763 0.57474 0.91045 0.90811 0.87002 0.19060 0.22276 0.10469 1.17445 0.81392 0.78052 0.36591 0.90042 0.90755 0.74416 -0.08341 0.04134 0.19761 1.17448 0.81408 0.80250 0.08706 0.84815 0.87389 0.76859 -0.00702 0.03756 0.13945 1.17442 0.81365 0.69376 1.08439 0.88806 0.85826 0.82362 0.25128 0.22495 0.17146 0.51292 0.22840 0.50768 0.22205 0.51615 0.23619 0.51352 0.24327 0.50911 0.22801 0.51542 0.24624 0.51454 0.24081 0.51443 0.23733 0.51540 0.24483 0.51428 0.22477 -3.9797 -3.0408 0.0714 5.0089 -102.3374 -110.8980 -105.5251 -1.3318 -0.7973 -0.3182 3.9161 -4.6445 0.7284 -1.3318 -0.7973 -0.3182 -232.7403 -18.4695 53.8324 -74.6125 5.8710 25.5792 -67.1164 -1.8786 18.0776 -3.9858 -5218.3674 -1327.9570 -551.4631 -108.9893 205.1685 -150.8046 41.9370 212.7808 29.1972 -1127.3372 -965.6229 -300.3789 22.5476 70.4568 -39.0500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025628 0.000000 3.023093 3.045333 0.000000 4.009471 3.075056 3.003000 0.000000 2.986588 3.737783 3.820841 2.361604 0.000000 5.204007 4.418898 4.404923 1.514832 2.762487 0.000000 7.569249 6.453355 6.422015 3.701105 5.033101 2.368743 0.000000 6.579379 4.954830 4.677771 2.696021 4.928026 2.507826 2.584002 0.000000 8.088851 6.860136 7.409424 4.464525 5.421763 3.100335 1.556786 3.747196 0.000000 7.815709 7.135438 7.163262 4.358730 4.969868 2.845722 1.537644 4.000563 1.525086 0.000000 7.953638 5.955249 5.997045 4.127048 6.353238 3.831633 3.092826 1.549761 3.983058 4.621199 0.000000 7.867015 6.331252 5.610607 4.104040 6.275822 3.816019 3.158472 1.552293 4.482657 4.629168 1.520807 0.000000 6.289105 5.081842 4.967957 2.309857 4.064292 1.325582 1.497612 1.486769 2.635535 2.648752 2.634326 2.642953 0.000000 2.795370 2.800656 2.818317 1.385616 1.235469 2.409038 4.774847 4.078810 5.353281 5.092108 5.507303 5.451999 3.536113 0.000000 1.838958 1.870293 1.869552 2.372318 2.481979 3.771643 6.063768 4.798035 6.702528 6.568150 6.138230 6.098370 4.678947 1.563241 0.000000 8.421841 7.224940 6.967928 4.482295 5.993407 3.290253 1.093939 2.752487 2.254923 2.249440 2.873224 2.744182 2.186478 5.650250 6.847714 0.000000 5.817045 4.084938 3.748681 2.263271 4.619664 2.718168 3.527962 1.091001 4.597847 4.822860 2.254743 2.248574 2.176284 3.583338 3.993469 3.817713 0.000000 9.154790 7.780790 8.392754 5.481097 6.511629 4.155161 2.278266 4.405474 1.093916 2.269236 4.281317 4.888245 3.517415 6.422845 7.734668 2.531897 5.337383 0.000000 7.522990 6.179191 7.129602 4.137061 4.955624 2.945183 2.264202 3.888921 1.093464 2.250289 4.216354 4.918118 2.792903 4.900973 6.197733 3.135574 4.546103 1.847612 0.000000 7.036867 6.688939 6.711433 3.958022 4.101993 2.494375 2.249508 4.300066 2.250389 1.092122 5.197039 5.149539 2.825702 4.425594 5.965654 3.134587 4.931420 3.157788 2.537486 0.000000 8.749693 8.193667 8.028926 5.339476 5.874341 3.837739 2.254479 4.770256 2.259881 1.093543 5.256598 5.116169 3.536349 6.057656 7.542436 2.521064 5.667128 2.578229 3.152682 1.847425 0.000000 8.122084 5.834143 6.082636 4.561289 6.863456 4.561734 4.121664 2.258604 4.870217 5.629392 1.093115 2.261372 3.507401 5.901100 6.287546 3.956414 2.517796 5.131346 4.946270 6.151741 6.311634 0.000000 8.589294 6.598053 6.876445 4.667724 6.714890 4.061900 2.758780 2.270981 3.345468 4.201726 1.093245 2.255280 2.821558 6.013129 6.816697 2.446397 3.146421 3.418900 3.680177 4.935975 4.755795 1.839884 0.000000 8.463986 7.171939 6.309670 4.645368 6.604629 4.051945 2.897379 2.283881 4.294138 4.232269 2.259945 1.093458 2.850342 5.939762 6.765821 2.197363 3.146114 4.601857 4.947875 4.867587 4.505019 3.159994 2.565394 0.000000 7.968284 6.461594 5.412327 4.517477 6.733252 4.532839 4.203105 2.255919 5.555779 5.638089 2.261368 1.093047 3.513308 5.804560 6.212007 3.798307 2.500371 5.979978 5.940793 6.079766 6.111833 2.576919 3.160419 1.835084 0.000000 0.7032089 0.2208078 0.1945530 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7503 NPrTT= 36388 LenC2= 6417 LenP2D= 20130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.19D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1932.90347535361 -1932.30403005870 0.599445294914 -1933.14813942459 -0.844109365895 -1933.16415801351 -0.016018588914 -1933.19907573483 -0.034917721322 -1933.20443938842 -0.005363653589 -1933.20495535180 -0.000515963386 -1933.20511603025 -0.000160678448 -1933.20512396415 -0.000007933900 -1933.20555960977 -0.000435645619 -1933.20555964574 -0.000000035975 -1933.20555959031 0.000000055436 -1933.20556005960 -0.000000469295 -1933.20556009652 -0.000000036916 -1933.20556009877 -0.000000002254 -1933.20556009892 -0.000000000142 -1933.20556009893 -0.000000000014 -1933.20556009900 -0.000000000066 -1933.20556010 18 1.927940446484e+03 -7.295170300951e+03 2.071834774629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56572293e+00 -1.19634895e+00 2.80829719e-02 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 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.042541181 0.033688083 -0.004568741 -0.009477946 -0.028145624 -0.049428768 0.005005512 -0.034047177 0.046537301 0.012170655 -0.014557642 -0.005109805 -0.004064234 0.069525282 0.005003397 -0.023551110 0.030572917 0.007258772 0.008893792 -0.002982733 0.008286235 0.018296715 0.009834908 -0.011508743 -0.012596786 -0.003029075 -0.012307162 0.005961343 0.013980460 0.005458805 -0.012046807 -0.004651614 -0.008171459 -0.000989971 -0.012152097 0.013467173 -0.011617009 -0.013682769 0.000641144 0.007025851 -0.064941215 -0.005418537 -0.018617156 0.022668642 0.004401895 -0.003787919 0.002140853 -0.003236066 -0.005783463 -0.001992338 0.005195975 -0.005271540 -0.000374752 0.004381848 0.006338975 0.000219633 -0.001846947 0.003442602 -0.004627897 -0.002474883 -0.006161515 -0.002231820 0.003220924 0.005566227 -0.003509451 -0.001175424 -0.001322256 0.005134706 0.003680370 -0.003702289 0.005668642 0.001205655 0.003747145 -0.002507924 -0.003492957 0.069525282 0.017981651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1933.23452938113 -1933.23462019393 -0.000090812801 -1933.23461592400 0.000004269928 -1933.23462139422 -0.000005470220 -1933.23491678952 -0.000295395297 -1933.23491605420 0.000000735316 -1933.23491705968 -0.000001005473 -1933.23491724124 -0.000000181562 -1933.23491728100 -0.000000039766 -1933.23491728468 -0.000000003671 -1933.23491728511 -0.000000000433 -1933.23491728518 -0.000000000070 -1933.23491728514 0.000000000041 -1933.23491729 13 1.926828651345e+03 -7.221672233690e+03 2.035940993978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730216 -100.730164 -100.730140 -18.849124 -18.791606 -14.063456 -10.090724 -10.064285 -9.976585 -9.938567 -9.938485 -9.929643 -9.927873 -9.922054 -9.914660 -9.208893 -9.208723 -9.208684 -7.035905 -7.035517 -7.035484 -7.020485 -7.020477 -7.020444 -7.020109 -7.020085 -7.020024 -1.044445 -0.975791 -0.867774 -0.849038 -0.803314 -0.789659 -0.770119 -0.769884 -0.659229 -0.617936 -0.578108 -0.563242 -0.551999 -0.537974 -0.484791 -0.481983 -0.464585 -0.457080 -0.452956 -0.441037 -0.432738 -0.419818 -0.405246 -0.388111 -0.381974 -0.359199 -0.346258 -0.343470 -0.332412 -0.313338 -0.312082 -0.303187 -0.302234 -0.293365 -0.285763 -0.285311 -0.281609 -0.278009 -0.271911 -0.254074 -0.250063 -0.235538 -0.105009 -0.098685 -0.065848 -0.058362 -0.012836 -0.002579 0.059639 0.062049 0.068394 0.084069 0.085694 0.096554 0.098802 0.106722 0.109844 0.122855 0.138858 0.164536 0.191801 0.194496 0.198161 0.212707 0.216871 0.226044 0.234729 0.244070 0.260805 0.264492 0.270895 0.274329 0.279236 0.282463 0.286466 0.296735 0.307391 0.320929 0.330304 0.339750 0.352360 0.356837 0.365134 0.380372 0.385349 0.393033 0.408364 0.410390 0.416245 0.425127 0.426615 0.458129 0.486358 0.487247 0.492054 0.528601 0.543035 0.552456 0.564484 0.574075 0.584216 0.612231 0.614215 0.632331 0.659050 0.683528 0.695715 0.708264 0.713008 0.720387 0.747675 0.753492 0.813566 0.819589 0.837471 0.892560 0.903885 0.905068 0.910060 0.927224 0.935542 0.965710 0.972960 1.008152 1.031645 1.062970 1.083377 1.102054 1.110325 1.129191 1.176490 1.191210 1.221109 1.222053 1.258741 1.300694 1.330344 1.433970 1.618231 1.712330 5.841701 5.844572 5.864499 5.868534 5.879167 5.888249 5.889787 5.893185 5.895424 8.541466 8.669459 8.719424 22.328387 22.360107 22.484500 22.500243 22.534691 22.588249 22.607234 22.618289 22.647478 31.491965 41.467961 41.503555 217.410409 217.545901 217.604329 137.016897 137.016961 137.016957 29.115304 29.116715 22.046669 15.960762 15.957106 15.954657 15.956382 15.956603 15.957756 15.957442 15.957465 15.957076 21.398311 21.398418 21.398431 20.477875 20.478390 20.478397 20.498189 20.498125 20.498143 20.498575 20.498589 20.498847 2.489845 2.756072 2.186776 2.032520 1.520826 1.698633 3.150451 3.151937 2.100482 1.959041 1.509167 1.328720 1.345628 2.015091 1.518084 1.367658 1.689284 1.447590 1.774668 1.848051 1.290519 2.061271 1.909748 2.106457 1.449174 1.350155 1.168899 1.235077 1.179532 2.198639 2.288052 2.334678 2.082795 1.477985 2.436684 2.521639 1.326101 1.298961 2.628760 2.128503 2.584391 1.900744 2.483217 3.060819 1.978581 2.746614 3.023023 2.637615 1.149911 1.167602 1.257647 1.523320 1.451186 1.473134 1.593714 1.429697 1.431848 1.314784 1.100105 1.818090 1.443791 1.286043 1.180612 1.051474 1.155253 1.439272 1.647820 1.407423 1.226317 1.434469 1.674764 1.375956 1.313741 1.285997 1.573297 2.237330 1.503017 1.631568 1.756528 1.484722 2.240464 1.914805 1.864761 2.093922 2.548363 2.472611 2.223769 2.102617 2.082435 2.041656 2.293399 2.082112 3.095000 2.410510 3.268641 1.790315 2.014235 3.030585 2.621202 3.027989 2.871806 2.626494 2.742880 2.337647 2.719189 2.809624 2.588789 2.565460 3.008252 3.000042 2.781215 3.039844 3.022518 2.810171 2.684867 2.967790 3.067894 3.017674 3.073927 2.957237 3.023401 3.395407 3.352152 2.939492 3.542766 2.965319 2.669666 2.668034 2.700143 2.835093 2.729646 3.222633 2.837765 2.804973 2.716405 2.776489 2.835945 4.143467 5.012834 5.256852 16.520373 16.522904 16.525675 16.544959 16.513597 16.531802 16.552764 16.539892 16.561576 34.738761 34.772608 34.803135 57.412351 57.426960 57.380931 57.421999 57.402622 57.378571 57.378854 57.389752 57.378133 80.065097 105.849781 105.841830 561.622345 561.770208 561.834515 1.926828651345D+03 PT2011.800S 2018-01-10T22:17:01.000+01:00 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 Cl Cl Cl O O N C C C C C C C C C H H H H H H H H H H 0.210021 0.200133 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73022 -100.73016 -100.73014 -18.84912 -18.79161 -14.06346 -10.09072 -10.06429 -9.97658 -9.93857 -9.93848 -9.92964 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97502 1.01083 1.09979 0.90371 1.78798 1.79528 1.80316 0.22860 0.22778 0.22701 0.73444 0.82983 0.93168 0.64313 0.75843 0.93093 0.74388 1.22396 0.97492 1.01129 1.09613 0.91037 1.80320 1.79843 1.78472 0.22720 0.22766 0.22914 0.93003 0.86836 0.68961 0.94581 0.85539 0.57241 0.74388 1.22396 0.97489 1.01133 1.09579 0.91022 1.80318 1.79180 1.79139 0.22723 0.22839 0.22838 0.92965 0.78161 0.77692 0.94662 0.72789 0.70125 1.13255 0.85905 0.96841 0.91300 0.94558 1.16480 1.25091 0.19984 0.36006 0.46401 1.13260 0.85905 0.98872 0.84398 1.30351 1.05232 1.00252 0.42032 0.19696 0.35246 1.16038 0.82951 0.94057 0.87188 0.72222 1.05863 0.93452 0.00303 0.20384 0.29635 1.17418 0.81422 0.72728 0.60028 0.87956 0.87937 0.90779 0.12996 0.06354 0.14951 1.17419 0.81424 0.73141 0.57450 0.92465 0.84261 0.89996 0.15379 0.03686 0.13628 1.17428 0.81432 0.73870 0.59763 0.93847 0.86521 0.85692 0.24139 0.15541 0.10946 1.17423 0.81436 0.73544 0.61017 0.95785 0.84110 0.87834 0.22302 0.10818 0.14093 1.17425 0.81439 0.73697 0.59448 0.89485 0.90782 0.87001 0.17008 0.19352 0.10806 1.17425 0.81440 0.73777 0.58455 0.90822 0.90518 0.85621 0.19786 0.22195 0.08701 1.17450 0.81394 0.78544 0.35674 0.89724 0.91054 0.72767 -0.11830 -0.02225 0.19009 1.17457 0.81415 0.80526 0.12429 0.83427 0.85776 0.76203 -0.01816 0.02822 0.14898 1.17487 0.81357 0.70940 1.06637 0.83825 0.78681 0.75574 0.20088 0.19360 0.17578 0.51696 0.23386 0.51183 0.19487 0.51346 0.23622 0.51068 0.23298 0.50790 0.21272 0.51322 0.24507 0.51231 0.23321 0.51289 0.23632 0.51368 0.24581 0.51246 0.22594 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 Cl Cl Cl O O N C C C C C C C C C H H H H H H H H H H 0.144556 0.107506 0.105607 -0.258209 -0.152449 -0.020920 -0.325702 -0.288496 -0.491779 -0.483618 -0.464448 -0.487419 0.284410 0.468637 -0.715297 0.249179 0.293299 0.250318 0.256349 0.279381 0.241713 0.254481 0.250788 0.240509 0.261604 0.00000 -1.92521603e+00 -1.28015993e+00 2.05652896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8934 -3.2538 0.5227 5.8997 -101.0413 -110.5506 -106.8868 -1.1965 -0.2554 -0.5637 5.1183 -4.3911 -0.7272 -1.1965 -0.2554 -0.5637 -248.9611 -26.4386 81.6690 -75.6483 9.6125 36.6637 -68.2458 -0.9728 31.9869 -2.3996 -5241.8901 -1417.2233 -692.6539 -115.4202 347.8933 -147.1543 70.9514 350.4638 58.6253 -1154.4550 -1006.9691 -335.1171 24.0002 116.4873 -45.0721 0 -1933.2349173 2.544E-9 8.767E-5 3.8053024,-3.2646426,-0.5406597,-0.8895744,-0.189861,-0.4190769 C01 [X(C9H10Cl3N1O2)] -1.925216 -1.2801599 0.2056529 @ 0.000040525 -0.000067572 -0.000015243 0.000058623 -0.000013078 0.000032093 -0.000017654 0.000096972 -0.000147016 0.000040038 0.000174985 0.000039452 -0.000032207 -0.000067755 0.000027225 0.000047356 -0.000057207 -0.000019032 0.000094014 -0.000022907 0.000037258 0.000045595 0.000204663 -0.000160377 0.000005697 0.000028057 -0.000170919 -0.000036891 0.000081456 0.000115492 -0.000054327 0.000030477 -0.000052930 -0.000089340 -0.000223012 0.000228579 -0.000055309 -0.000089693 0.000034656 0.000160849 -0.000230990 -0.000079390 -0.000261092 0.000114366 0.000169265 -0.000044435 0.000027614 -0.000012609 -0.000010308 -0.000036004 -0.000001173 0.000017699 -0.000014559 0.000056914 -0.000001379 -0.000006500 0.000042081 0.000018487 -0.000029269 -0.000010060 0.000023202 -0.000033684 -0.000011357 0.000013897 0.000013383 0.000021204 0.000013075 -0.000003383 0.000003561 0.000012046 0.000083549 -0.000084579 0.000011837 0.000040092 -0.000043096 260.4607999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239004 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.4607999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1656.inp" -scrdir="/scratch/" chk=000239004-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 000239004 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 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000098 0.119124 0.032328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.968916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.6676404431 194 436 194 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025628 0.000000 3.023093 3.045333 0.000000 4.009471 3.075056 3.003000 0.000000 2.986589 3.737784 3.820842 2.361604 0.000000 5.204007 4.418898 4.404923 1.514831 2.762487 0.000000 7.569249 6.453355 6.422015 3.701104 5.033101 2.368742 0.000000 6.579380 4.954830 4.677771 2.696021 4.928026 2.507825 2.584001 0.000000 8.088851 6.860136 7.409424 4.464524 5.421762 3.100336 1.556786 3.747196 0.000000 7.815709 7.135438 7.163262 4.358729 4.969867 2.845722 1.537644 4.000562 1.525086 0.000000 7.953638 5.955249 5.997045 4.127048 6.353238 3.831632 3.092825 1.549761 3.983058 4.621199 0.000000 7.867015 6.331253 5.610607 4.104041 6.275822 3.816019 3.158472 1.552293 4.482658 4.629168 1.520807 0.000000 6.289106 5.081842 4.967958 2.309857 4.064292 1.325582 1.497611 1.486769 2.635535 2.648751 2.634325 2.642954 0.000000 2.795370 2.800657 2.818317 1.385616 1.235469 2.409038 4.774847 4.078810 5.353281 5.092108 5.507303 5.451999 3.536113 0.000000 1.838958 1.870293 1.869553 2.372318 2.481979 3.771643 6.063767 4.798035 6.702527 6.568150 6.138230 6.098370 4.678947 1.563241 0.000000 8.421841 7.224939 6.967928 4.482294 5.993407 3.290253 1.093939 2.752486 2.254923 2.249440 2.873224 2.744182 2.186477 5.650250 6.847713 0.000000 5.817045 4.084938 3.748681 2.263271 4.619664 2.718168 3.527962 1.091001 4.597847 4.822860 2.254742 2.248574 2.176284 3.583338 3.993469 3.817713 0.000000 9.154790 7.780790 8.392755 5.481097 6.511628 4.155161 2.278266 4.405474 1.093916 2.269236 4.281316 4.888245 3.517415 6.422845 7.734667 2.531897 5.337382 0.000000 7.522990 6.179191 7.129602 4.137060 4.955624 2.945183 2.264202 3.888921 1.093464 2.250288 4.216354 4.918118 2.792902 4.900973 6.197733 3.135574 4.546103 1.847612 0.000000 7.036868 6.688940 6.711434 3.958022 4.101994 2.494376 2.249509 4.300066 2.250389 1.092121 5.197039 5.149540 2.825702 4.425594 5.965654 3.134587 4.931421 3.157788 2.537485 0.000000 8.749693 8.193667 8.028926 5.339476 5.874341 3.837740 2.254479 4.770255 2.259880 1.093543 5.256598 5.116170 3.536348 6.057655 7.542436 2.521064 5.667128 2.578228 3.152681 1.847424 0.000000 8.122085 5.834143 6.082637 4.561290 6.863457 4.561734 4.121664 2.258605 4.870217 5.629393 1.093115 2.261373 3.507401 5.901100 6.287546 3.956415 2.517796 5.131346 4.946271 6.151742 6.311634 0.000000 8.589294 6.598052 6.876445 4.667723 6.714889 4.061899 2.758780 2.270980 3.345468 4.201726 1.093244 2.255280 2.821557 6.013128 6.816697 2.446397 3.146420 3.418900 3.680177 4.935975 4.755794 1.839884 0.000000 8.463986 7.171939 6.309670 4.645369 6.604629 4.051945 2.897379 2.283880 4.294137 4.232268 2.259945 1.093458 2.850342 5.939762 6.765821 2.197362 3.146114 4.601857 4.947875 4.867587 4.505019 3.159995 2.565393 0.000000 7.968284 6.461595 5.412327 4.517478 6.733252 4.532839 4.203105 2.255920 5.555780 5.638090 2.261369 1.093047 3.513309 5.804560 6.212008 3.798307 2.500372 5.979978 5.940794 6.079767 6.111833 2.576920 3.160419 1.835084 0.000000 C9H10Cl3NO2 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 0 260.4607999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,15,1,2,3,6,5,4/E:(1,2,3,4)(5,6)(10,11,12)/CRV:7.3,8.3,13.2,14.1/rA:25ClClClOO1N2CCCCCCC3C3CHHHHHHHHHH/rB:;;;;s4;;;s7;s7s9;s8;s8s11;s6s7s8;s4s5;s1s2s3s14;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7032089 0.2208078 0.1945530 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= 7503 NPrTT= 36388 LenC2= 6417 LenP2D= 20130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.19D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1932.92719248598 -1930.59603236525 2.331160120725 -1932.12271970640 -1.526687341142 -1933.14486686411 -1.022147157713 -1933.13750531518 0.007361548934 -1933.14864377075 -0.011138455578 -1933.22957882322 -0.080935052469 -1933.23414303659 -0.004564213370 -1933.23472442185 -0.000581385259 -1933.23473670141 -0.000012279556 -1933.23474158256 -0.000004881157 -1933.23491737990 -0.000175797334 -1933.23491736621 0.000000013684 -1933.23491717931 0.000000186905 -1933.23491777273 -0.000000593421 -1933.23491784253 -0.000000069801 -1933.23491784651 -0.000000003981 -1933.23491784684 -0.000000000334 -1933.23491784687 -0.000000000029 -1933.23491784686 0.000000000018 -1933.23491785 20 1.926828569465e+03 -7.221671910452e+03 2.035940782697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613054. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.11D-14 1.28D-09 XBig12= 2.58D+02 8.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.11D-14 1.28D-09 XBig12= 1.39D+02 2.49D+00. 75 vectors produced by pass 2 Test12= 1.11D-14 1.28D-09 XBig12= 7.27D-01 1.90D-01. 75 vectors produced by pass 3 Test12= 1.11D-14 1.28D-09 XBig12= 9.92D-04 3.75D-03. 56 vectors produced by pass 4 Test12= 1.11D-14 1.28D-09 XBig12= 6.15D-07 9.20D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.28D-09 XBig12= 7.81D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.28D-09 XBig12= 2.13D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.165 -13.463 144.875 -4.904 0.543 111.844 275.788 -50.215 279.523 -12.813 5.690 205.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.300S 2018-01-10T22:22:16.000+01:00 -100.73022 -100.73017 -100.73015 -18.84912 -18.79160 -14.06346 -10.09073 -10.06428 -9.97658 -9.93857 -9.93849 -9.92965 -9.92788 -9.92205 -9.91467 -9.20889 -9.20872 -9.20869 -7.03590 -7.03552 -7.03549 -7.02049 -7.02048 -7.02045 -7.02011 -7.02010 -7.02003 -1.04444 -0.97579 -0.86777 -0.84904 -0.80332 -0.78966 -0.77012 -0.76988 -0.65923 -0.61794 -0.57811 -0.56325 -0.55200 -0.53797 -0.48479 -0.48199 -0.46459 -0.45708 -0.45296 -0.44104 -0.43274 -0.41982 -0.40525 -0.38811 -0.38198 -0.35920 -0.34626 -0.34347 -0.33241 -0.31334 -0.31208 -0.30319 -0.30224 -0.29337 -0.28577 -0.28531 -0.28161 -0.27801 -0.27191 -0.25407 -0.25006 -0.23554 -0.10501 -0.09869 -0.06584 -0.05836 -0.01283 -0.00258 0.05964 0.06204 0.06839 0.08407 0.08568 0.09653 0.09880 0.10672 0.10984 0.12286 0.13886 0.16453 0.19179 0.19450 0.19816 0.21270 0.21686 0.22603 0.23472 0.24407 0.26081 0.26450 0.27090 0.27432 0.27924 0.28247 0.28647 0.29673 0.30740 0.32093 0.33031 0.33974 0.35234 0.35685 0.36511 0.38037 0.38535 0.39305 0.40837 0.41039 0.41623 0.42514 0.42662 0.45812 0.48637 0.48727 0.49206 0.52859 0.54304 0.55244 0.56453 0.57405 0.58420 0.61226 0.61424 0.63237 0.65912 0.68355 0.69575 0.70829 0.71303 0.72036 0.74772 0.75348 0.81355 0.81958 0.83749 0.89256 0.90386 0.90504 0.91006 0.92722 0.93553 0.96567 0.97293 1.00814 1.03164 1.06294 1.08337 1.10206 1.11032 1.12919 1.17649 1.19124 1.22110 1.22206 1.25874 1.30069 1.33036 1.43401 1.61817 1.71235 5.84177 5.84458 5.86453 5.86855 5.87920 5.88828 5.88981 5.89320 5.89544 8.54146 8.66944 8.71944 22.32839 22.36011 22.48450 22.50024 22.53469 22.58825 22.60723 22.61828 22.64748 31.49196 41.46797 41.50356 217.41041 217.54590 217.60433 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 Cl Cl Cl O O N C C C C C C C C C H H H H H H H H H H 0.144525 0.107497 0.105562 -0.258202 -0.152464 -0.020954 -0.325669 -0.288544 -0.491775 -0.483633 -0.464519 -0.487396 0.284495 0.468675 -0.715240 0.249142 0.293294 0.250325 0.256348 0.279388 0.241719 0.254510 0.250793 0.240506 0.261620 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 Cl Cl O O N C C C C C C C C C 0.144525 0.107497 0.105562 -0.258202 -0.152464 -0.020954 -0.076528 0.004750 0.014897 0.037474 0.040784 0.014731 0.284495 0.468675 -0.715240 0.00000 -2.02161854e+00 1.12806006e+00 1.71411440e-01 1.80165262e+02 -1.34627351e+01 1.44874628e+02 -4.90385850e+00 5.42799892e-01 1.11843801e+02 -2.9258 0.0015 0.0017 0.0022 4.9283 6.2305 10.6496 29.6799 43.1386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3714 29.6548 43.1234 49.1661 56.6369 80.7415 127.4700 152.3206 154.6443 195.2932 215.0689 243.3166 256.1410 274.0661 283.0316 293.2377 363.9190 372.8130 388.9520 493.1282 538.3787 598.4023 646.3330 657.5327 743.4752 746.3026 748.2883 781.0117 797.7264 801.9722 807.2805 823.0039 874.4821 878.2095 899.7805 918.6862 937.0462 1009.3981 1043.4266 1051.1275 1068.4353 1081.6158 1084.7935 1092.9292 1103.9951 1111.5710 1172.0147 1174.7960 1197.0273 1209.0562 1268.8160 1350.3683 1395.7723 1434.8200 1448.0465 1456.7221 1471.6865 1552.5445 1678.4298 3100.6750 3105.3339 3111.9111 3112.4635 3138.9782 3180.4258 3202.8372 3206.9585 3221.5181 3226.6630 7.7399 6.0832 4.0940 4.9473 6.3363 3.3374 5.5143 4.8039 7.8536 5.7183 6.0082 10.8970 6.6208 6.7647 10.7526 6.9323 5.1730 5.3805 19.2164 3.4944 5.3719 13.6014 4.8841 4.0597 3.6510 6.5634 10.9720 1.1024 1.4067 2.2884 1.8480 5.0010 1.6468 3.6863 2.0971 8.6818 4.5817 1.7410 1.1960 1.1702 1.2389 1.1365 1.7633 1.3299 4.1752 1.1378 1.4131 1.3766 2.7746 2.1361 1.6021 1.8722 2.5710 1.0861 1.0891 1.2718 1.2311 6.2920 13.0419 1.0529 1.0511 1.0602 1.0626 1.0897 1.0911 1.1172 1.1177 1.1139 1.1155 0.0004 0.0032 0.0045 0.0070 0.0120 0.0128 0.0528 0.0657 0.1107 0.1285 0.1637 0.3801 0.2559 0.2994 0.5075 0.3512 0.4036 0.4406 1.7128 0.5007 0.9174 2.8696 1.2021 1.0342 1.1890 2.1538 3.6197 0.3962 0.5274 0.8672 0.7096 1.9958 0.7420 1.6751 1.0003 4.3171 2.3703 1.0451 0.7672 0.7618 0.8333 0.7834 1.2225 0.9360 2.9982 0.8283 1.1437 1.1194 2.3424 1.8397 1.5196 2.0115 2.9511 1.3174 1.3455 1.5901 1.5710 8.9357 21.6469 5.9642 5.9718 6.0490 6.0647 6.3259 6.5028 6.7521 6.7727 6.8111 6.8424 0.1571 1.0286 0.1847 0.1373 0.1353 0.0477 2.5951 1.6499 1.8113 0.4214 0.4010 1.7158 0.2976 1.1336 4.4658 0.2244 0.3966 1.7571 2.3512 3.6830 15.5716 115.7312 7.8311 0.5256 29.0259 55.6554 66.8525 11.1745 8.1020 10.4289 7.8996 234.5426 18.4139 91.5434 3.2319 38.9530 108.8268 28.0924 7.4316 32.9057 6.6016 18.0194 65.7899 3.4356 239.6684 0.8840 1.7573 0.7894 0.2301 0.9134 17.3232 9.0493 45.3991 11.2213 12.0350 8.2500 4.0720 119.3283 240.4084 12.8765 14.8949 12.3593 6.7833 10.1001 1.6871 0.1564 2.6675 17.5482 10.3199 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 0.15 -0.06 0.19 -0.09 0.06 -0.13 -0.17 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 0.16 0.00 -0.11 -0.15 0.00 0.04 -0.20 0.00 -0.08 0.24 0.00 0.07 0.25 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.06 0.03 0.00 -0.01 0.20 0.00 -0.14 -0.14 0.00 -0.19 -0.17 0.00 0.06 -0.26 0.00 0.11 -0.23 0.00 -0.14 0.32 0.00 -0.11 0.18 0.00 0.13 0.21 0.00 0.11 0.34 -0.02 0.01 -0.11 0.15 0.02 0.01 -0.11 -0.01 0.00 -0.01 0.00 0.12 -0.03 -0.04 0.25 -0.01 0.00 0.14 -0.01 0.03 0.03 0.01 0.02 0.01 0.04 -0.19 -0.14 -0.03 0.08 -0.25 -0.01 0.08 -0.07 0.05 0.00 -0.08 -0.01 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