Gaussian 09 GINC-KIMIK2073 CBGUSER 000036775 EM64L-G09RevD.01 4-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 256.4720999999999 0 1 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19500.inp" -scrdir="/scratch/" chk=000036775.chk nprocshared=4 mem=3GB #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 000036775 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 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 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 15 15 15 11 12 13 6 10 9 15 21 7 9 16 8 17 18 10 11 19 20 12 13 14 14 22 23 24 25 1.726 1.7168 1.7308 1.4521 1.3713 1.434 1.4649 1.0195 1.5366 1.5199 1.0998 1.4798 1.0936 1.0954 1.3863 1.3828 1.0979 1.098 1.3813 1.3974 1.396 1.4049 1.0886 1.0942 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 15 4 4 4 7 7 9 6 6 6 8 8 17 7 7 10 5 5 5 6 6 19 4 4 8 1 1 8 2 2 10 3 3 11 12 12 13 5 5 5 23 23 24 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 21 21 7 9 16 9 16 16 8 17 18 17 18 18 10 11 11 6 19 20 19 20 20 8 12 12 8 13 13 10 14 14 11 14 14 13 22 22 23 24 25 24 25 25 103.9812 111.7803 110.1686 109.1621 108.8075 108.9083 106.5609 112.5416 109.9248 109.9069 99.1586 111.2496 112.5608 113.6753 109.8327 110.0222 109.4986 129.5569 120.8716 111.2917 110.9488 110.9412 108.6366 109.0449 105.7956 113.472 124.5455 121.974 119.6413 122.1916 118.1657 121.7406 120.5006 117.7588 121.9336 117.4188 120.6473 120.578 119.6002 119.8215 109.3146 111.3387 111.0728 108.0899 107.6362 109.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 15 15 15 21 21 21 9 9 9 21 21 21 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 6 6 17 17 18 18 7 7 11 11 7 7 10 10 4 4 8 8 1 1 8 8 2 2 10 10 3 3 11 11 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 10 10 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 9 16 8 12 6 19 20 6 19 20 23 24 25 23 24 25 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 10 11 10 11 10 11 4 12 4 12 1 13 1 13 2 14 2 14 3 14 3 14 13 22 13 22 12 22 12 22 21.6403 144.6469 -96.8406 -12.3895 168.6555 179.5655 -59.3402 57.9563 -58.8785 62.2159 179.5124 -179.2203 61.4283 -60.5938 58.6445 -60.7068 177.271 -21.92 -141.8608 94.1275 -142.7178 97.3414 -26.6703 94.4225 -25.5184 -149.5301 179.1009 56.6626 -58.1925 -60.1592 177.4025 62.5474 62.7106 -59.7276 -174.5827 14.3476 -168.7946 132.4818 -50.6604 -103.7691 73.0887 -1.9871 176.9981 -179.1649 -0.1797 2.5905 -176.9844 179.1392 -0.4356 -0.5209 179.4942 -179.3908 0.6243 0.8146 -178.9708 -179.6221 0.5925 179.5581 -0.2731 -0.4568 179.712 -179.9421 -0.1112 -0.1472 179.6836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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= 6444 LenP2D= 20579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.78D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00255 0.00484 0.00551 0.01671 0.01811 0.02068 0.02097 0.02101 0.02213 0.02238 0.02244 0.02266 0.02318 0.03893 0.04559 0.04769 0.04926 0.05738 0.05892 0.06966 0.07549 0.07870 0.08457 0.09075 0.09138 0.11998 0.12705 0.15376 0.15975 0.16019 0.16073 0.16113 0.20109 0.22121 0.22502 0.23630 0.24175 0.24854 0.24990 0.25002 0.25022 0.25153 0.28900 0.30519 0.30801 0.32089 0.32862 0.33610 0.33750 0.33871 0.33973 0.34156 0.34292 0.34313 0.34367 0.34784 0.34934 0.35918 0.37136 0.40611 0.40943 0.43216 0.44519 0.45361 0.46080 0.48041 0.48198 0.54083 RFO step: Lambda=-2.67293570D-08. 1 2 0.00057104 0.00000034 0.00000042 0.00000028 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 A45 A46 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 3.42006 3.41733 3.42333 2.87310 2.63487 2.78703 2.79147 1.94408 2.94180 2.91161 2.08526 2.86772 2.08910 2.08447 2.67640 2.64698 2.10773 2.09289 2.65405 2.67766 2.66643 2.66695 2.06535 2.08629 2.10895 2.08861 1.85606 2.00826 1.94997 1.95265 1.85479 1.87384 1.83740 1.97838 1.97440 1.93454 1.79105 1.95776 1.91789 1.93129 1.99104 1.87602 1.89705 2.29222 2.09300 1.91281 1.99626 1.88971 1.89747 1.89777 1.86734 1.97936 2.19261 2.11108 2.07825 2.12272 2.08219 2.10341 2.09838 2.08139 2.11175 2.06516 2.10627 2.09243 2.09693 2.09382 1.91087 1.99542 1.90989 1.88834 1.87707 1.87853 -0.26965 1.85258 -2.36847 0.15549 -3.00351 2.89887 -1.24866 0.83133 -1.13300 1.00265 3.08264 3.13115 1.00945 -1.09882 0.88116 -1.24053 2.93438 0.27528 -1.79795 2.39949 -1.77874 2.43121 0.34546 2.28292 0.20968 -1.87606 3.05359 0.86012 -1.16705 -1.18670 2.90302 0.87585 1.05552 -1.13795 3.11806 -0.19071 2.99802 1.90101 -1.19345 -2.26428 0.92445 0.02767 -3.09743 3.12844 0.00334 -0.04207 3.09214 -3.13215 0.00206 0.01504 -3.12801 3.13801 -0.00504 -0.01297 3.12828 3.13620 -0.00574 3.14149 0.00433 0.00135 -3.13580 -3.13789 -0.00073 0.00404 3.14120 0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00009 0.00007 0.00009 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00021 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00008 0.00006 0.00008 0.00003 -0.00003 0.00003 -0.00006 0.00012 -0.00009 0.00002 -0.00005 -0.00002 0.00004 -0.00006 -0.00017 0.00023 -0.00008 0.00003 0.00005 0.00005 -0.00003 0.00003 -0.00004 0.00002 -0.00004 0.00003 -0.00006 0.00003 0.00010 -0.00005 -0.00005 0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00003 0.00009 0.00000 -0.00008 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00058 -0.00044 -0.00042 0.00028 0.00035 0.00032 0.00029 0.00024 0.00049 0.00046 0.00041 -0.00081 -0.00078 -0.00078 -0.00100 -0.00097 -0.00097 0.00063 0.00073 0.00042 0.00055 0.00065 0.00034 0.00049 0.00059 0.00028 -0.00044 -0.00041 -0.00037 -0.00040 -0.00037 -0.00032 -0.00040 -0.00037 -0.00033 -0.00047 -0.00046 -0.00055 -0.00054 -0.00040 -0.00040 0.00013 0.00006 0.00012 0.00005 0.00001 0.00001 0.00003 0.00002 -0.00011 -0.00017 -0.00004 -0.00010 -0.00010 -0.00005 -0.00010 -0.00005 0.00001 0.00006 0.00007 0.00012 0.00005 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00007 0.00004 0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00010 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00003 0.00004 0.00010 -0.00004 -0.00004 0.00013 -0.00004 -0.00001 0.00001 0.00005 -0.00006 0.00006 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00009 -0.00007 -0.00001 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00000 0.00010 0.00001 0.00007 -0.00002 -0.00007 0.00006 0.00006 0.00010 0.00021 0.00022 0.00025 -0.00055 -0.00048 -0.00050 -0.00068 -0.00060 -0.00063 -0.00014 -0.00009 -0.00008 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00005 0.00012 0.00006 0.00002 0.00003 -0.00003 -0.00007 -0.00001 -0.00007 -0.00011 0.00012 0.00001 0.00006 -0.00005 0.00002 -0.00009 -0.00007 -0.00003 0.00003 0.00007 0.00005 0.00003 -0.00007 -0.00008 -0.00002 0.00007 -0.00006 0.00002 0.00008 0.00000 0.00010 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00001 -0.00001 0.00007 0.00007 -0.00003 -0.00007 -0.00002 0.00011 0.00015 -0.00007 -0.00007 -0.00003 -0.00010 -0.00011 0.00003 0.00025 -0.00003 -0.00003 -0.00006 -0.00003 0.00003 0.00003 0.00001 0.00009 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00003 0.00012 0.00013 -0.00007 -0.00001 0.00007 0.00008 -0.00010 0.00003 0.00000 -0.00008 0.00010 -0.00010 -0.00017 0.00023 -0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00004 -0.00004 0.00006 -0.00002 -0.00002 -0.00004 0.00007 0.00008 -0.00004 -0.00003 0.00005 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00006 -0.00002 -0.00007 0.00013 -0.00003 0.00001 -0.00002 -0.00047 -0.00043 -0.00036 0.00026 0.00029 0.00038 0.00035 0.00034 0.00070 0.00067 0.00066 -0.00136 -0.00126 -0.00129 -0.00168 -0.00158 -0.00160 0.00049 0.00064 0.00034 0.00051 0.00066 0.00036 0.00048 0.00063 0.00033 -0.00032 -0.00035 -0.00034 -0.00037 -0.00040 -0.00039 -0.00042 -0.00045 -0.00044 -0.00035 -0.00045 -0.00049 -0.00059 -0.00039 -0.00049 0.00006 0.00003 0.00014 0.00012 0.00007 0.00004 -0.00004 -0.00006 -0.00013 -0.00011 -0.00010 -0.00008 -0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00006 -0.00002 0.00004 0.00004 -0.00001 0.00007 0.00002 3.42003 3.41726 3.42331 2.87321 2.63503 2.78696 2.79140 1.94405 2.94170 2.91150 2.08529 2.86797 2.08907 2.08444 2.67634 2.64694 2.10776 2.09292 2.65406 2.67775 2.66646 2.66692 2.06537 2.08629 2.10897 2.08864 1.85604 2.00829 1.95009 1.95279 1.85472 1.87383 1.83747 1.97846 1.97430 1.93458 1.79106 1.95768 1.91798 1.93119 1.99088 1.87625 1.89700 2.29227 2.09301 1.91280 1.99632 1.88967 1.89743 1.89783 1.86732 1.97934 2.19257 2.11114 2.07833 2.12268 2.08216 2.10346 2.09841 2.08131 2.11175 2.06518 2.10626 2.09247 2.09695 2.09376 1.91085 1.99535 1.91001 1.88832 1.87708 1.87852 -0.27013 1.85215 -2.36883 0.15575 -3.00322 2.89925 -1.24831 0.83166 -1.13230 1.00332 3.08330 3.12978 1.00819 -1.10010 0.87949 -1.24211 2.93278 0.27577 -1.79731 2.39983 -1.77824 2.43186 0.34582 2.28340 0.21032 -1.87573 3.05327 0.85977 -1.16740 -1.18707 2.90262 0.87546 1.05510 -1.13840 3.11762 -0.19106 2.99756 1.90052 -1.19404 -2.26467 0.92396 0.02773 -3.09739 3.12858 0.00346 -0.04201 3.09218 -3.13219 0.00200 0.01491 -3.12812 3.13791 -0.00512 -0.01299 3.12822 3.13620 -0.00577 3.14149 0.00439 0.00134 -3.13577 -3.13785 -0.00074 0.00411 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.002635 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.907897e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 15 15 15 11 12 13 6 10 9 15 21 7 9 16 8 17 18 10 11 19 20 12 13 14 14 22 23 24 25 1.8098 1.8084 1.8115 1.5204 1.3943 1.4748 1.4772 1.0288 1.5567 1.5408 1.1035 1.5175 1.1055 1.1031 1.4163 1.4007 1.1154 1.1075 1.4045 1.417 1.411 1.4113 1.0929 1.104 1.116 1.1052 -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 = 0.0001|-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 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 6 9 9 15 4 4 4 7 7 9 6 6 6 8 8 17 7 7 10 5 5 5 6 6 19 4 4 8 1 1 8 2 2 10 3 3 11 12 12 13 5 5 5 23 23 24 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 21 21 7 9 16 9 16 16 8 17 18 17 18 18 10 11 11 6 19 20 19 20 20 8 12 12 8 13 13 10 14 14 11 14 14 13 22 22 23 24 25 24 25 25 106.3443 115.0649 111.7251 111.8788 106.2717 107.3629 105.2754 113.3529 113.1248 110.8412 102.6198 112.1714 109.8869 110.6548 114.0784 107.488 108.6931 131.3348 119.9198 109.5961 114.3776 108.2724 108.7171 108.7341 106.9904 113.4091 125.6275 120.9558 119.0749 121.623 119.3007 120.5166 120.2283 119.2551 120.9946 118.3251 120.6803 119.8872 120.1451 119.9673 109.4848 114.3289 109.4285 108.194 107.5479 107.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 10 6 6 15 15 15 21 21 21 9 9 9 21 21 21 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 6 6 17 17 18 18 7 7 11 11 7 7 10 10 4 4 8 8 1 1 8 8 2 2 10 10 3 3 11 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 10 10 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 9 16 8 12 6 19 20 6 19 20 23 24 25 23 24 25 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 10 11 10 11 10 11 4 12 4 12 1 13 1 13 2 14 2 14 3 14 3 14 13 22 13 22 12 22 12 -15.4501 106.1449 -135.7033 8.9088 -172.0882 166.0933 -71.5431 47.6314 -64.9161 57.4474 176.622 179.4014 57.8373 -62.9577 50.4869 -71.0773 168.1278 15.7726 -103.0152 137.4805 -101.9143 139.2979 19.7936 130.8017 12.0139 -107.4904 174.9576 49.2811 -66.8672 -67.9926 166.3308 50.1825 60.4766 -65.1999 178.6518 -10.9269 171.7737 108.9201 -68.3794 -129.7336 52.9669 1.5855 -177.4695 179.2462 0.1912 -2.4105 177.1665 -179.4589 0.1182 0.8619 -179.2221 179.795 -0.289 -0.7433 179.237 179.6908 -0.3289 179.9938 0.248 0.0776 -179.6683 -179.7879 -0.0416 0.2313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.4720999999999 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269514 0.000000 3.232515 5.376910 0.000000 4.987146 3.079937 5.850106 0.000000 5.962716 6.765447 8.290621 3.694465 0.000000 4.624514 4.483490 6.267805 1.452119 2.439126 0.000000 3.199559 5.028073 5.327422 2.430782 2.971129 1.536649 0.000000 2.692910 4.007581 4.002426 2.305843 4.341194 2.296733 1.479803 0.000000 5.722245 5.428140 7.571330 2.418501 1.434015 1.519893 2.542055 3.593569 0.000000 3.990630 2.711214 4.483504 1.371319 4.588074 2.225171 2.341217 1.386346 3.484157 0.000000 1.725991 4.544141 2.739908 3.599542 5.558564 3.660190 2.589993 1.382757 4.932013 2.408577 0.000000 4.552868 1.716803 3.997226 2.436584 5.940324 3.563885 3.661250 2.420371 4.760781 1.381342 2.827371 0.000000 2.738946 4.015181 1.730789 4.119415 6.723783 4.594995 3.812556 2.385171 5.908514 2.754073 1.397436 2.432653 0.000000 4.040324 2.707218 2.684897 3.672024 6.884098 4.557525 4.226699 2.766311 5.838296 2.377637 2.434744 1.395993 1.404866 0.000000 7.233862 7.798953 9.591859 4.818745 1.464936 3.755948 4.320668 5.666872 2.400290 5.824749 6.878450 7.131905 8.025793 8.134822 0.000000 4.988950 4.807395 6.614793 2.056384 2.724026 1.099828 2.173202 2.836552 2.158251 2.759231 4.090473 3.976843 4.988508 4.943248 4.084404 0.000000 3.076132 5.860205 5.602444 3.301204 3.096645 2.185286 1.093633 2.164617 3.115091 3.186132 2.936575 4.444460 4.254709 4.861770 4.495132 2.351997 0.000000 3.356286 5.547657 5.646797 2.998958 2.940207 2.202885 1.095373 2.118855 2.627807 2.960736 3.003868 4.208865 4.231428 4.714053 4.061326 3.054868 1.793372 0.000000 6.663279 5.384042 8.261005 2.623061 2.094680 2.140576 3.478137 4.336859 1.097930 3.917740 5.714849 5.050916 6.551647 6.274790 2.663990 2.471463 4.035182 3.681335 0.000000 5.761732 5.405039 7.506654 2.641599 2.094638 2.145876 2.796550 3.700615 1.097995 3.572749 4.961351 4.757866 5.879152 5.794687 2.653081 3.059102 3.580101 2.498361 1.751385 0.000000 6.195868 7.004373 8.534197 3.965854 1.019538 2.642725 3.281854 4.615655 2.025841 4.858950 5.816292 6.198791 6.978850 7.140813 2.041077 2.493720 3.150694 3.532687 2.407582 2.945125 0.000000 4.901858 2.855203 2.806375 4.576818 7.928989 5.577332 5.313768 3.854870 6.831768 3.368291 3.417057 2.152937 2.163283 1.088604 9.156508 5.926774 5.940062 5.779121 7.193479 6.756979 8.180521 0.000000 7.600154 8.767806 10.191892 5.732708 2.098502 4.535740 4.904428 6.335513 3.339782 6.655578 7.463403 8.000934 8.694394 8.928652 1.094214 4.738742 4.862905 4.630212 3.663573 3.649151 2.372965 9.977493 0.000000 8.041543 7.850029 10.207956 4.996294 2.124077 4.103732 4.976481 6.223895 2.692979 6.164140 7.516549 7.404444 8.575304 8.526599 1.094766 4.306422 5.208157 4.853031 2.488422 3.040980 2.416053 9.505591 1.771931 0.000000 7.279136 7.846001 9.574835 4.989035 2.120756 4.090486 4.500370 5.770866 2.682547 5.927422 6.930039 7.183974 8.042512 8.152126 1.094699 4.659817 4.841385 3.997551 3.045237 2.464817 2.957409 9.152238 1.766774 1.785476 0.000000 0.5623472 0.2679437 0.1839542 -9.97681 -9.97590 -9.97318 -9.96995 -9.96952 -9.93254 -9.93118 -9.92683 -9.91728 -9.91717 -9.20206 -9.19650 -9.19526 -7.02763 -7.02218 -7.02092 -7.01400 -7.01315 -7.00830 -7.00753 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72135 -100.71567 -100.71447 -18.80830 -13.99328 -9.97681 -9.97590 -9.97318 -9.96995 -9.96952 -9.93254 -9.93118 -9.92683 -9.91728 -9.91717 -9.20206 -9.19650 -9.19526 -7.02763 -7.02218 -7.02092 -7.01400 -7.01315 -7.00830 -7.00753 -7.00702 -7.00643 -1.01971 -0.86279 -0.85235 -0.83205 -0.80792 -0.77393 -0.74027 -0.70316 -0.66328 -0.64615 -0.59881 -0.56772 -0.56232 -0.54991 -0.49380 -0.48098 -0.45824 -0.45315 -0.44072 -0.42290 -0.40783 -0.40269 -0.39678 -0.38662 -0.37775 -0.37051 -0.36168 -0.35559 -0.34256 -0.33638 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3.283082 2.502888 2.979707 0.000000 4.997687 2.935944 2.890285 4.654351 7.719468 5.745778 5.409215 3.915483 6.461368 3.422484 3.445680 2.175866 2.174205 1.092937 8.560474 6.530912 5.909364 6.044187 6.751299 5.953247 8.346585 0.000000 7.158149 8.635688 9.603098 5.851445 2.118697 4.572425 4.939039 6.088276 3.427948 6.492655 7.042951 7.731123 8.200103 8.507191 1.104019 4.787410 5.496010 4.212050 3.889467 3.670385 2.387006 9.504446 0.000000 7.566534 7.668962 9.496737 5.215803 2.187661 4.285511 5.080630 5.966255 2.816926 5.992309 7.034085 7.077377 7.978516 8.002157 1.116008 4.604403 5.850216 4.604091 2.811723 2.990151 2.588372 8.908491 1.798259 0.000000 6.193656 7.518592 8.278071 5.098732 2.118907 4.073492 4.321593 5.111104 2.775616 5.484561 5.931065 6.566279 6.941480 7.225016 1.105244 4.679685 5.154219 3.563462 3.348957 2.470560 2.984983 8.159433 1.782194 1.792840 0.000000 0.4850013 0.2834823 0.1925286 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= 183 183 184 185 185 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6473 LenP2D= 20582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.32D-04 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= 184 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1896.00169901827 -1896.05668430447 -0.054985286201 -1896.21522362227 -0.158539317800 -1896.21579344773 -0.000569825453 -1896.23680356120 -0.021010113468 -1896.23794412234 -0.001140561147 -1896.23797364383 -0.000029521484 -1896.23798580803 -0.000012164200 -1896.23798608713 -0.000000279108 -1896.23799549656 -0.000009409423 -1896.23799592184 -0.000000425287 -1896.23799582932 0.000000092524 -1896.23799594286 -0.000000113539 -1896.23799594465 -0.000000001795 -1896.23799594490 -0.000000000246 -1896.23799594491 -0.000000000010 -1896.23799594494 -0.000000000031 -1896.23799594 17 1.891174832909e+03 -7.105329762811e+03 2.006445307713e+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= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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. 1.42792286e+00 6.53743240e-02 -3.25699012e-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 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000081087 0.039158602 -0.000241068 0.001388546 -0.043364840 0.000974356 -0.033933091 0.019531374 0.001814940 0.002890145 -0.018492187 0.004082815 0.006858017 0.019996124 0.002298708 0.037358912 0.016334995 -0.002514140 0.003372831 -0.001418502 -0.004081260 -0.010972020 0.012372687 -0.001261859 -0.011377867 -0.019748965 0.001643263 -0.007504252 -0.009800564 0.002405230 -0.002145036 -0.020905080 0.000276270 -0.010140623 0.023063824 0.000401309 0.010488912 -0.019896392 -0.000246626 -0.006700515 0.000787615 0.000934847 0.002186729 0.008845370 -0.003092793 0.000577763 0.000346813 -0.007471586 0.001690476 0.005188846 0.000156405 0.006663675 0.004442677 0.003237814 0.002361234 -0.015445175 -0.001445302 -0.001423976 0.003178689 0.005577577 -0.000577173 0.004378680 -0.009782084 -0.003193533 -0.000934691 0.000086377 0.004652017 0.004937773 -0.000705165 0.009287093 -0.012006234 0.001572078 -0.001889351 -0.000551435 0.005379893 0.043364840 0.012130787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1896.26097069676 -1896.26097979811 -0.000009101349 -1896.26097972311 0.000000074994 -1896.26097984457 -0.000000121458 -1896.26097985542 -0.000000010854 -1896.26097985708 -0.000000001654 -1896.26097985718 -0.000000000096 -1896.26097985718 0.000000000000 -1896.26097985718 -0.000000000001 -1896.26097986 9 1.889893377696e+03 -7.063790479613e+03 1.986546829668e+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= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719320 -100.714328 -100.713696 -18.810775 -13.999974 -9.988411 -9.988208 -9.984441 -9.981949 -9.979348 -9.946632 -9.941718 -9.937756 -9.927114 -9.924598 -9.198166 -9.193230 -9.192483 -7.024253 -7.019441 -7.018680 -7.010182 -7.009517 -7.005051 -7.004632 -7.004379 -7.003848 -0.994479 -0.844566 -0.837427 -0.807444 -0.787465 -0.762246 -0.734111 -0.701167 -0.665266 -0.646544 -0.597497 -0.567148 -0.563814 -0.544585 -0.485347 -0.467232 -0.455572 -0.448366 -0.440342 -0.413113 -0.404156 -0.399968 -0.391654 -0.380662 -0.371413 -0.366265 -0.357868 -0.351972 -0.343286 -0.331962 -0.330247 -0.312221 -0.310700 -0.295335 -0.289268 -0.276676 -0.269877 -0.263444 -0.230471 -0.204019 -0.185782 -0.063893 -0.054998 -0.050386 -0.024112 0.011203 0.023418 0.060550 0.074075 0.086639 0.099790 0.102659 0.112232 0.119829 0.127601 0.141626 0.145838 0.162618 0.163705 0.171239 0.176670 0.189589 0.198333 0.209582 0.223798 0.232232 0.242260 0.248273 0.255366 0.259847 0.270927 0.291968 0.302465 0.319509 0.322242 0.328118 0.330931 0.342545 0.349954 0.354049 0.365916 0.367954 0.380738 0.390282 0.394655 0.402102 0.407740 0.414943 0.434611 0.461387 0.475775 0.484579 0.495642 0.505818 0.521204 0.537719 0.545879 0.572987 0.586394 0.594151 0.636763 0.644338 0.653049 0.675822 0.687093 0.701650 0.711714 0.719987 0.730196 0.746045 0.775501 0.791576 0.824317 0.828840 0.861211 0.886387 0.907603 0.915905 0.923472 0.950406 0.952463 0.994029 1.000043 1.013205 1.029102 1.041137 1.060299 1.064267 1.107316 1.132528 1.139690 1.163266 1.171448 1.185015 1.217665 1.298171 1.335482 1.388778 1.478588 1.781326 5.853882 5.854722 5.869293 5.885085 5.887802 5.899098 5.903845 5.912764 5.955999 8.744808 8.843165 8.906734 22.239165 22.479838 22.514609 22.540163 22.550286 22.610063 22.621793 22.647208 22.679867 22.774615 31.472827 41.549561 217.640362 217.750394 217.822759 137.016853 137.016875 137.016902 29.116300 22.049982 15.955228 15.953452 15.956057 15.955445 15.958987 15.953128 15.954423 15.958041 15.955850 15.958776 21.398409 21.398274 21.398447 20.478916 20.478687 20.478850 20.497795 20.498225 20.497975 20.498076 20.498017 20.498345 2.429323 1.912565 1.779089 2.435141 2.707746 2.448904 1.925774 1.916679 2.363043 1.566773 1.579802 1.516458 1.726382 1.831692 1.388244 1.655264 1.254148 1.439466 1.531305 2.108564 1.572268 1.443655 1.223299 1.368259 1.599334 1.376853 1.518203 1.749565 1.302893 1.461382 1.525603 1.980118 1.863112 2.187326 2.313264 2.430485 2.538584 2.139839 1.776421 2.016900 1.646649 1.585734 2.669236 1.855291 2.823430 2.858445 2.118150 1.327384 1.851061 1.287947 1.254383 1.339612 1.434826 1.707294 1.590329 1.457392 1.185046 1.554774 1.154415 1.306593 1.106351 1.396008 1.621179 1.336113 1.627193 1.579596 1.564860 1.477401 1.310846 1.537624 1.836790 1.808617 1.386109 1.630243 2.014448 1.750262 1.720938 1.841457 2.017304 1.957629 1.849318 2.222142 1.746830 2.522249 2.339108 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97493 1.00958 1.09395 0.91915 1.80350 1.78118 1.80260 0.22701 0.22900 0.22750 0.93580 0.64879 0.91948 0.94299 0.55368 0.95906 0.74384 1.22401 0.97480 1.00992 1.09212 0.92453 1.80353 1.78104 1.80272 0.22711 0.22901 0.22763 0.93501 0.64703 0.91967 0.95677 0.54647 0.96784 0.74384 1.22401 0.97480 1.00996 1.09227 0.92345 1.78897 1.79885 1.79952 0.22844 0.22740 0.22792 0.74769 0.87617 0.87841 0.69474 0.86549 0.91077 1.13242 0.85924 0.95315 0.91797 0.99554 1.14687 1.26065 0.21513 0.34704 0.42322 1.15933 0.83111 0.83165 0.73959 0.97062 1.15293 0.92465 0.18127 0.39967 0.11719 1.17455 0.81388 0.75109 0.58519 0.81238 0.75005 0.94994 0.03552 0.03898 0.15798 1.17423 0.81417 0.72470 0.66145 0.85568 0.90019 0.93406 0.08645 0.14513 0.23774 1.17431 0.81396 0.75219 0.35237 0.89133 0.89208 0.83086 -0.05741 -0.21707 0.16188 1.17434 0.81422 0.73439 0.62532 0.83502 0.88432 0.91294 0.08882 0.18392 0.14855 1.17438 0.81384 0.77092 0.28024 0.82799 0.90959 0.82422 -0.05725 -0.06229 0.14229 1.17440 0.81388 0.72946 0.76840 0.92352 0.76403 0.87181 0.09550 -0.02392 0.22015 1.17438 0.81397 0.73207 0.72972 0.92638 0.76396 0.87894 0.11264 -0.04374 0.24038 1.17441 0.81398 0.73698 0.67143 0.80847 0.89582 0.85157 -0.03614 -0.00296 0.19930 1.17435 0.81406 0.75078 0.51982 0.91510 0.89549 0.81233 0.14544 0.00665 0.19816 1.17429 0.81445 0.73399 0.68249 0.88967 0.93850 0.84642 0.18295 0.21687 0.14072 0.51842 0.24020 0.50934 0.23378 0.50329 0.21010 0.51165 0.25861 0.51312 0.26478 0.50573 0.23439 0.50616 0.21319 0.51254 0.26054 0.51093 0.28826 0.51278 0.25623 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 N C C C C C C C C C C H H H H H H H H H H 0.003979 -0.013073 -0.012695 -0.251230 -0.308010 -0.069559 -0.533806 0.405485 -0.401837 0.376078 -0.337214 -0.328704 -0.112858 -0.232184 -0.620336 0.241381 0.256884 0.286604 0.229739 0.222098 0.259886 0.280652 0.226919 0.200810 0.230991 0.00000 1.64574675e+00 9.64553571e-02 -2.47353855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1831 0.2452 -0.6287 4.2372 -95.8453 -118.3173 -106.5272 3.4397 -1.5936 -3.3338 11.0513 -11.4207 0.3694 3.4397 -1.5936 -3.3338 155.6970 -17.3928 -40.6506 28.3977 -24.7985 -16.3531 40.6048 -4.7237 -7.8244 5.4223 -3930.8331 -2196.8703 -468.2887 126.4145 177.6705 68.7745 -146.1166 207.3728 -145.3070 -1096.0375 -763.6083 -452.1426 -48.4519 75.0322 30.1740 0 -1896.2609799 3.107E-9 2.125E-5 8.2163541,-8.4909826,0.2746285,2.5573464,-1.1848252,-2.4786302 C01 [X(C10H10Cl3N1O1)] 1.6457467 0.0964554 -0.2473539 @ -0.000002525 0.000013322 -0.000013786 -0.000003731 0.000006970 0.000014949 -0.000014432 0.000018836 -0.000003712 0.000042067 -0.000033339 -0.000012164 0.000014435 -0.000026696 0.000008626 0.000029703 0.000004370 0.000022540 0.000070438 0.000001150 -0.000042164 -0.000051620 -0.000012581 0.000014020 -0.000009605 -0.000000370 -0.000016700 -0.000075500 0.000049906 0.000040570 0.000033992 -0.000004830 -0.000018471 0.000022863 -0.000027302 -0.000004037 -0.000005258 -0.000033602 -0.000003038 -0.000007600 0.000026644 0.000005124 -0.000015209 0.000012252 -0.000013014 0.000003209 0.000002489 -0.000007194 -0.000002883 -0.000023439 -0.000006512 -0.000010518 -0.000007870 0.000001128 -0.000005283 -0.000004747 0.000009682 0.000001239 0.000008995 0.000009864 -0.000008297 0.000012162 0.000001408 -0.000004154 0.000008138 0.000005511 0.000002778 -0.000004043 -0.000006883 -0.000005195 -0.000000582 0.000008724 0.000001087 0.000014169 0.000005527 256.4720999999999 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000036775 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.4720999999999 0 1 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7903.inp" -scrdir="/scratch/" chk=000036775-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036775 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 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| 0.000218 0.000052 0.038978 0.015151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.747615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.0892725494 194 436 194 68 68 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 0 256.4720999999999 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455248 0.000000 3.298847 5.556254 0.000000 5.112915 3.163618 6.000650 0.000000 5.868090 6.705459 8.098469 3.774730 0.000000 4.785847 4.653696 6.490518 1.520376 2.464410 0.000000 3.312618 5.153400 5.475063 2.461969 3.085531 1.556733 0.000000 2.775119 4.122676 4.112237 2.349280 4.251534 2.399706 1.517531 0.000000 5.507823 5.256043 7.222741 2.466497 1.474835 1.540757 2.588219 3.362136 0.000000 4.100233 2.796796 4.611760 1.394315 4.511227 2.334259 2.384630 1.416292 3.267396 0.000000 1.809817 4.645756 2.816584 3.652504 5.402610 3.784216 2.659456 1.400721 4.618568 2.438631 0.000000 4.646979 1.808372 4.096994 2.489590 5.807977 3.701625 3.723880 2.454529 4.480683 1.404461 2.837395 0.000000 2.823548 4.112283 1.811546 4.189169 6.525063 4.749362 3.902018 2.431553 5.541585 2.800612 1.416959 2.442796 0.000000 4.136689 2.798286 2.774801 3.746491 6.700577 4.721685 4.318055 2.822587 5.489999 2.429076 2.457687 1.411017 1.411288 0.000000 6.676252 7.610476 8.859873 4.951949 1.477182 3.810336 4.326415 5.328075 2.490604 5.593316 6.332244 6.774242 7.396050 7.592929 0.000000 5.514954 5.208688 7.330027 2.100760 2.734401 1.103470 2.233909 3.252211 2.191199 3.133259 4.617473 4.447509 5.594346 5.529554 4.179543 0.000000 3.413987 5.741685 5.783994 3.100126 3.717103 2.223615 1.105501 2.169921 3.453293 3.057140 3.065635 4.323506 4.328745 4.837104 5.044594 2.416747 0.000000 3.223884 5.975415 5.771908 3.316252 2.682688 2.192800 1.103053 2.210316 2.604036 3.225658 3.035148 4.504094 4.366559 4.961908 3.703451 2.886736 1.780940 0.000000 6.486864 5.084500 7.895523 2.599109 2.185656 2.172760 3.524428 4.119991 1.115363 3.657937 5.412794 4.700738 6.163857 5.871003 2.918992 2.552533 4.331793 3.693989 0.000000 5.098064 5.069992 6.610336 2.744674 2.103800 2.167170 2.746055 3.139812 1.107510 3.124922 4.195614 4.176317 5.022667 5.020093 2.644225 3.092895 3.790272 2.583576 1.786767 0.000000 6.504502 7.127282 8.811621 4.077528 1.028761 2.733544 3.517106 4.817755 2.087276 5.003646 6.045587 6.338099 7.191613 7.320040 2.091174 2.572997 3.907438 3.283082 2.502888 2.979707 0.000000 4.997688 2.935944 2.890285 4.654351 7.719468 5.745777 5.409215 3.915483 6.461368 3.422484 3.445681 2.175865 2.174205 1.092937 8.560473 6.530912 5.909364 6.044187 6.751298 5.953246 8.346585 0.000000 7.158149 8.635688 9.603097 5.851445 2.118697 4.572425 4.939039 6.088276 3.427948 6.492655 7.042951 7.731123 8.200103 8.507192 1.104019 4.787410 5.496009 4.212050 3.889467 3.670385 2.387005 9.504445 0.000000 7.566535 7.668963 9.496737 5.215803 2.187661 4.285512 5.080630 5.966256 2.816927 5.992309 7.034086 7.077378 7.978517 8.002158 1.116008 4.604403 5.850216 4.604091 2.811724 2.990151 2.588372 8.908491 1.798259 0.000000 6.193657 7.518591 8.278070 5.098732 2.118907 4.073492 4.321593 5.111103 2.775615 5.484561 5.931065 6.566278 6.941480 7.225016 1.105244 4.679685 5.154218 3.563461 3.348956 2.470560 2.984982 8.159432 1.782195 1.792840 0.000000 C10H10Cl3NO 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 0 256.4720999999999 AuxInfo=1/0/N:15,7,14,9,6,8,13,12,11,10,3,2,1,5,4/CRV:3.3,6.3,7.3,8.3,9.3,10.3/rA:25ClClClONCCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s7;s5s6;s4s8;s1s8;s2s10;s3s11;s12s13;s5;s6;s7;s7;s9;s9;s5;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4850013 0.2834822 0.1925286 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= 6473 LenP2D= 20582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.32D-04 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1896.05443760887 -1896.09150053155 -0.037062922687 -1896.23279307640 -0.141292544846 -1896.23202690607 0.000766170325 -1896.25915743274 -0.027130526664 -1896.26089838821 -0.001740955473 -1896.26094156544 -0.000043177233 -1896.26095811639 -0.000016550946 -1896.26095864198 -0.000000525592 -1896.26101964567 -0.000061003692 -1896.26102003331 -0.000000387639 -1896.26101984093 0.000000192378 -1896.26102007819 -0.000000237259 -1896.26102008037 -0.000000002179 -1896.26102008076 -0.000000000385 -1896.26102008077 -0.000000000018 -1896.26102008078 -0.000000000010 -1896.26102008 17 1.889893112759e+03 -7.063789771506e+03 1.986546366118e+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= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 402652736 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= 1.10D-14 1.28D-09 XBig12= 3.23D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.10D-14 1.28D-09 XBig12= 7.92D+01 2.33D+00. 75 vectors produced by pass 2 Test12= 1.10D-14 1.28D-09 XBig12= 7.30D-01 1.85D-01. 75 vectors produced by pass 3 Test12= 1.10D-14 1.28D-09 XBig12= 9.28D-04 2.68D-03. 55 vectors produced by pass 4 Test12= 1.10D-14 1.28D-09 XBig12= 2.84D-07 4.74D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.28D-09 XBig12= 2.37D-11 6.51D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.28D-09 XBig12= 6.47D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.132 -5.678 172.539 15.759 4.783 84.350 298.061 -25.589 337.040 47.398 10.692 135.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1204.600S Thu May 4 21:13:58 2017 -100.71934 -100.71433 -100.71370 -18.81077 -13.99997 -9.98841 -9.98822 -9.98445 -9.98195 -9.97935 -9.94664 -9.94172 -9.93776 -9.92712 -9.92460 -9.19818 -9.19324 -9.19248 -7.02427 -7.01945 -7.01868 -7.01020 -7.00953 -7.00506 -7.00464 -7.00438 -7.00385 -0.99448 -0.84457 -0.83743 -0.80745 -0.78747 -0.76225 -0.73411 -0.70117 -0.66527 -0.64654 -0.59750 -0.56715 -0.56382 -0.54459 -0.48535 -0.46724 -0.45558 -0.44837 -0.44034 -0.41312 -0.40415 -0.39997 -0.39166 -0.38066 -0.37141 -0.36627 -0.35787 -0.35198 -0.34328 -0.33196 -0.33025 -0.31222 -0.31071 -0.29534 -0.28927 -0.27668 -0.26988 -0.26345 -0.23047 -0.20402 -0.18578 -0.06390 -0.05500 -0.05040 -0.02411 0.01120 0.02341 0.06055 0.07407 0.08662 0.09978 0.10265 0.11223 0.11981 0.12759 0.14162 0.14582 0.16262 0.16370 0.17120 0.17663 0.18957 0.19833 0.20957 0.22377 0.23221 0.24225 0.24824 0.25534 0.25982 0.27092 0.29194 0.30245 0.31950 0.32223 0.32809 0.33090 0.34253 0.34994 0.35404 0.36590 0.36794 0.38074 0.39028 0.39465 0.40210 0.40767 0.41490 0.43458 0.46136 0.47575 0.48456 0.49565 0.50583 0.52120 0.53766 0.54588 0.57289 0.58637 0.59415 0.63680 0.64436 0.65303 0.67583 0.68709 0.70164 0.71172 0.71997 0.73018 0.74602 0.77548 0.79158 0.82431 0.82885 0.86121 0.88639 0.90760 0.91588 0.92347 0.95040 0.95245 0.99403 1.00004 1.01317 1.02908 1.04113 1.06030 1.06427 1.10730 1.13250 1.13965 1.16326 1.17145 1.18500 1.21763 1.29817 1.33545 1.38875 1.47858 1.78131 5.85387 5.85474 5.86930 5.88508 5.88779 5.89912 5.90385 5.91276 5.95600 8.74480 8.84317 8.90672 22.23916 22.47984 22.51460 22.54016 22.55028 22.61006 22.62179 22.64720 22.67986 22.77461 31.47283 41.54956 217.64035 217.75039 217.82275 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 N C C C C C C C C C C H H H H H H H H H H 0.004040 -0.013067 -0.012664 -0.251064 -0.307947 -0.069685 -0.533814 0.405785 -0.401899 0.375675 -0.337305 -0.328668 -0.113080 -0.232065 -0.620348 0.241434 0.256892 0.286623 0.229777 0.222153 0.259865 0.280633 0.226919 0.200823 0.230988 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 N C C C C C C C C C C 0.004040 -0.013067 -0.012664 -0.251064 -0.048082 0.171749 0.009701 0.405785 0.050031 0.375675 -0.337305 -0.328668 -0.113080 0.048568 0.038382 0.00000 -1.64835385e+00 -2.32673549e-01 -8.24590262e-02 1.83132108e+02 -5.67772361e+00 1.72538903e+02 1.57593625e+01 4.78266564e+00 8.43504317e+01 -5.4263 -2.6627 -0.0015 0.0019 0.0022 5.4930 27.6524 56.5151 68.8554 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 27.6215 56.5065 68.8546 87.1292 102.4162 135.3353 161.1602 180.3088 192.9071 197.3752 230.2691 253.9467 297.0365 315.7045 342.0521 362.8181 400.1292 449.8726 476.3183 503.2372 533.6578 599.3275 625.1604 673.7988 704.0775 706.7699 735.9028 849.4311 852.0193 882.4548 899.8429 907.3100 930.4122 965.1735 1035.3813 1072.0118 1101.3095 1114.3442 1118.4845 1164.0337 1164.8627 1201.8627 1223.3452 1233.3398 1266.1212 1283.4311 1328.6040 1350.8326 1366.2269 1413.2095 1423.1000 1436.2986 1453.9200 1465.1338 1470.1040 1482.9261 1495.4514 1573.0292 1603.6842 2895.1743 2910.1578 3007.1740 3018.4711 3023.8750 3057.5551 3074.0329 3082.2616 3180.4022 3447.2643 4.7549 4.7669 8.6479 1.9670 3.4651 6.6704 10.5627 14.3758 2.7337 4.9361 1.7711 4.5646 4.7440 10.3741 6.5539 5.3118 6.6459 2.4195 7.9345 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