Gaussian 09 GINC-KIMIK2034 CBGUSER 000259021 EM64L-G09RevD.01 21-Feb-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 294.6208031999998 0 1 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8946.inp" -scrdir="/scratch/" chk=000259021.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 000259021 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 35 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 17 18 18 19 19 20 20 17 21 6 12 7 12 16 7 9 10 9 11 13 22 11 23 24 25 26 15 27 16 17 18 16 28 19 20 29 21 30 21 31 1.716 1.3313 1.3887 1.4661 1.3865 1.467 1.2118 1.4285 1.3744 1.3769 1.4229 1.3996 1.4705 1.0862 1.413 1.0868 1.0917 1.0981 1.098 1.3416 1.1015 1.5009 1.4022 1.4029 1.4839 1.0895 1.3968 1.396 1.0926 1.3975 1.091 1.4 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 3 3 7 4 4 6 9 9 11 6 6 8 7 7 11 8 8 10 3 3 3 4 4 25 8 8 15 16 16 17 13 13 16 5 5 14 1 1 14 14 14 20 17 17 21 18 18 21 2 2 19 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 7 9 9 6 10 10 11 13 13 8 22 22 11 23 23 10 24 24 4 25 26 25 26 26 15 27 27 17 18 18 16 28 28 14 15 15 14 19 19 20 29 29 21 30 30 21 31 31 19 20 20 106.0442 106.0825 109.8808 127.8202 122.299 109.9447 128.1179 121.9371 121.2617 119.9052 118.8323 116.1597 122.1703 121.6677 116.132 122.2891 121.5787 122.207 119.7461 118.045 108.0476 107.8985 107.9049 107.8617 107.8459 116.9896 124.4006 115.4862 120.1102 119.9901 120.8102 119.1722 120.7482 122.6908 116.5326 121.2586 123.2484 115.4923 119.2071 118.8997 121.8894 120.6823 119.6842 119.6316 116.9163 121.1926 121.8898 118.0701 120.7967 121.1331 118.2748 118.4592 123.266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 6 6 6 12 12 7 7 7 3 3 9 9 3 3 7 7 4 4 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 23 23 8 8 27 27 17 17 18 18 16 16 18 18 16 16 17 17 13 13 28 28 1 1 14 14 14 14 29 29 17 17 30 30 18 18 31 31 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 12 12 12 7 7 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 9 4 25 26 6 10 3 25 26 4 10 4 10 8 22 8 22 11 23 11 23 6 22 6 22 10 24 10 24 15 27 15 27 8 24 8 24 16 28 16 28 5 15 5 15 1 19 1 19 20 29 20 29 5 14 5 14 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 19 -0.1106 179.8628 0.1328 -116.2414 116.4919 0.038 179.8267 -0.1051 116.2931 -116.5025 0.0473 -179.7569 -179.9279 0.268 179.8348 0.3772 -0.1948 -179.6523 -179.6367 0.238 0.1293 -179.9961 -0.2675 179.1931 -179.9394 -0.4789 0.6873 -179.818 -179.6373 -0.1426 -35.1035 145.5403 145.2166 -34.1395 -0.5958 179.9013 179.5286 0.0257 -179.1257 -1.1331 0.2024 178.1951 48.3906 -131.3061 -129.6878 50.6155 1.9497 -178.7698 -179.9405 -0.66 178.291 -1.2023 0.1971 -179.2962 8.9423 -171.3678 -169.1695 10.5204 179.9678 -0.4355 0.6851 -179.7181 0.1986 -179.6662 179.6922 -0.1726 179.784 -0.2712 0.1902 -179.8649 179.7834 -0.1613 -0.3523 179.703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9081 LenP2D= 29064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00800 0.00957 0.01009 0.01650 0.01694 0.01794 0.01875 0.01971 0.01997 0.02018 0.02032 0.02048 0.02057 0.02095 0.02106 0.02110 0.02115 0.02122 0.02127 0.02145 0.02188 0.02242 0.02304 0.02813 0.04543 0.07375 0.09908 0.11506 0.11787 0.15164 0.15960 0.15998 0.16000 0.16002 0.16010 0.16014 0.16081 0.19454 0.22088 0.22274 0.22440 0.22534 0.23548 0.24146 0.24409 0.24611 0.24726 0.24952 0.24992 0.25004 0.25230 0.26067 0.28774 0.29804 0.33192 0.33538 0.33743 0.33894 0.33900 0.34527 0.34621 0.34676 0.34753 0.34859 0.34986 0.35188 0.35315 0.35377 0.36299 0.38134 0.40426 0.41703 0.42429 0.43023 0.44464 0.45176 0.45511 0.45885 0.46259 0.46951 0.48149 0.48308 0.50536 0.54962 0.57306 0.94078 RFO step: Lambda=-1.42253217D-07. 1 2 0.00109383 0.00000053 0.00000037 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.42993 2.65491 2.67524 2.80813 2.66162 2.81907 2.40240 2.67799 2.62386 2.64074 2.71532 2.69726 2.76094 2.06452 2.67714 2.06412 2.07003 2.08472 2.08383 2.59605 2.07970 2.85937 2.68344 2.68968 2.80325 2.07108 2.66228 2.66233 2.06900 2.65440 2.06462 2.65493 2.06540 1.84787 1.84607 1.92307 2.22440 2.13572 1.93084 2.22795 2.12440 2.08514 2.13753 2.06052 2.04860 2.10937 2.12522 2.03511 2.12050 2.12757 2.13740 2.06975 2.07603 1.87669 1.90600 1.90558 1.89880 1.89891 1.97535 2.23385 2.03341 2.01591 2.15929 2.07587 2.04651 2.10231 2.12451 2.05551 2.10737 2.13735 2.03835 2.12162 2.02988 2.13091 2.13433 2.07156 2.07675 2.05708 2.12116 2.10494 2.05215 2.12880 2.10222 2.06315 2.07483 2.14520 -0.01332 3.12908 0.02037 -2.03718 2.07782 0.01210 -3.12994 -0.01993 2.04228 -2.08170 0.00076 -3.14042 -3.14159 0.00041 3.13996 -0.00568 -0.00074 3.13681 -3.14143 0.00124 -0.00033 -3.14084 0.00100 -3.13651 -3.14156 0.00411 -0.00099 3.14014 3.14154 -0.00052 0.00932 -3.12806 -3.13323 0.01257 0.00063 -3.14050 3.14114 0.00001 -3.11140 -0.01520 0.02602 3.12222 0.70382 -2.45361 -2.37696 0.74880 0.10781 -3.07774 -3.09366 0.00398 3.06624 -0.03921 -0.01845 -3.12390 0.04262 -3.08284 -3.05534 0.10238 3.11093 -0.02639 0.01112 -3.12620 0.01686 -3.12134 3.12221 -0.01599 3.13282 -0.01300 -0.01300 3.12437 3.13673 -0.00060 -0.00820 3.13765 0.00000 0.00002 0.00007 -0.00003 0.00008 0.00006 0.00005 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00007 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00004 0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00007 -0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00009 -0.00003 0.00011 0.00008 0.00012 0.00004 0.00004 -0.00010 -0.00004 -0.00011 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00010 0.00005 -0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00007 -0.00002 0.00006 -0.00006 0.00001 -0.00005 0.00002 0.00084 0.00087 0.00083 0.00086 0.00009 0.00001 0.00002 -0.00005 0.00017 0.00007 0.00015 0.00004 -0.00001 0.00001 -0.00010 -0.00007 0.00001 -0.00009 0.00009 -0.00001 0.00010 0.00008 0.00002 0.00000 -0.00004 -0.00007 0.00006 0.00003 -0.00009 -0.00003 0.00001 0.00007 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00008 -0.00004 0.00003 -0.00008 -0.00001 -0.00006 -0.00001 0.00013 -0.00010 0.00015 0.00014 0.00002 -0.00012 0.00004 0.00000 0.00007 -0.00002 0.00025 -0.00005 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00004 -0.00005 0.00010 -0.00003 0.00001 0.00010 -0.00004 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00020 -0.00028 0.00009 -0.00009 0.00000 0.00011 -0.00010 0.00000 -0.00003 -0.00016 0.00019 0.00001 0.00014 -0.00016 0.00004 0.00002 -0.00006 -0.00002 0.00010 -0.00008 0.00026 0.00001 0.00002 -0.00011 0.00002 -0.00017 -0.00019 0.00026 -0.00007 -0.00012 0.00007 0.00004 0.00005 -0.00010 0.00005 0.00001 -0.00005 0.00005 -0.00005 0.00018 -0.00013 0.00005 -0.00006 0.00001 0.00016 0.00001 -0.00017 -0.00004 0.00005 -0.00001 0.00000 0.00007 -0.00007 -0.00049 -0.00029 0.00080 0.00078 0.00098 0.00052 0.00025 -0.00081 -0.00072 -0.00099 -0.00002 0.00023 -0.00021 0.00004 -0.00039 -0.00020 -0.00016 0.00003 0.00048 0.00026 0.00018 -0.00004 0.00006 -0.00013 0.00004 -0.00015 0.00016 0.00000 0.00018 0.00002 -0.00004 0.00048 -0.00006 0.00045 -0.00028 -0.00011 -0.00006 0.00010 0.00044 0.00048 -0.00008 -0.00004 -0.00003 0.00004 0.00022 0.00029 -0.00025 -0.00028 -0.00049 -0.00053 0.00003 0.00026 0.00027 0.00050 0.00029 0.00022 0.00026 0.00018 0.00023 0.00011 0.00027 0.00014 0.00024 0.00021 0.00000 -0.00002 -0.00045 0.00028 -0.00033 0.00041 0.00021 -0.00053 0.00023 -0.00051 -0.00006 0.00000 0.00015 -0.00009 0.00017 0.00018 0.00004 -0.00019 0.00002 -0.00001 0.00006 -0.00003 0.00018 -0.00005 -0.00002 0.00001 -0.00001 0.00007 0.00002 0.00005 -0.00005 0.00012 -0.00004 -0.00001 0.00005 -0.00005 -0.00006 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00020 -0.00029 0.00010 -0.00010 0.00001 0.00012 -0.00012 -0.00001 -0.00003 -0.00017 0.00021 0.00002 0.00015 -0.00017 0.00006 0.00002 -0.00008 -0.00004 0.00012 -0.00008 0.00024 0.00005 0.00004 -0.00010 0.00002 -0.00024 -0.00020 0.00029 -0.00009 -0.00012 0.00006 0.00005 0.00001 -0.00007 0.00006 0.00003 -0.00011 0.00008 -0.00003 0.00016 -0.00013 0.00004 -0.00006 0.00001 0.00015 0.00001 -0.00016 -0.00006 0.00005 0.00001 -0.00004 0.00009 -0.00005 -0.00058 -0.00032 0.00091 0.00086 0.00109 0.00056 0.00029 -0.00090 -0.00076 -0.00110 0.00001 0.00026 -0.00024 0.00002 -0.00040 -0.00029 -0.00011 -0.00001 0.00044 0.00029 0.00013 -0.00001 0.00006 -0.00005 0.00002 -0.00009 0.00010 0.00001 0.00013 0.00004 0.00080 0.00134 0.00077 0.00131 -0.00019 -0.00010 -0.00004 0.00005 0.00061 0.00054 0.00007 0.00001 -0.00004 0.00005 0.00012 0.00022 -0.00024 -0.00038 -0.00040 -0.00054 0.00012 0.00035 0.00029 0.00051 0.00025 0.00015 0.00031 0.00021 0.00014 0.00008 0.00028 0.00022 0.00021 0.00023 -0.00001 0.00000 -0.00040 0.00026 -0.00034 0.00032 0.00017 -0.00050 0.00015 -0.00051 3.42988 2.65491 2.67539 2.80803 2.66179 2.81926 2.40244 2.67780 2.62388 2.64073 2.71538 2.69722 2.76112 2.06447 2.67712 2.06414 2.07001 2.08479 2.08386 2.59610 2.07965 2.85949 2.68341 2.68968 2.80330 2.07103 2.66222 2.66233 2.06897 2.65436 2.06465 2.65493 2.06540 1.84768 1.84578 1.92316 2.22430 2.13572 1.93096 2.22783 2.12439 2.08511 2.13735 2.06072 2.04861 2.10952 2.12504 2.03517 2.12052 2.12750 2.13737 2.06987 2.07595 1.87693 1.90605 1.90562 1.89870 1.89893 1.97511 2.23365 2.03370 2.01583 2.15917 2.07594 2.04656 2.10232 2.12444 2.05556 2.10739 2.13724 2.03844 2.12159 2.03004 2.13077 2.13437 2.07150 2.07675 2.05723 2.12117 2.10478 2.05210 2.12885 2.10223 2.06311 2.07492 2.14515 -0.01390 3.12876 0.02128 -2.03632 2.07891 0.01266 -3.12965 -0.02084 2.04152 -2.08280 0.00077 -3.14016 3.14136 0.00043 3.13956 -0.00597 -0.00085 3.13681 -3.14100 0.00153 -0.00019 -3.14086 0.00106 -3.13656 -3.14154 0.00402 -0.00089 3.14015 -3.14152 -0.00048 0.01012 -3.12671 -3.13247 0.01388 0.00044 -3.14060 3.14109 0.00006 -3.11079 -0.01466 0.02609 3.12222 0.70377 -2.45356 -2.37683 0.74902 0.10757 -3.07812 -3.09406 0.00344 3.06637 -0.03886 -0.01816 -3.12339 0.04286 -3.08270 -3.05503 0.10260 3.11108 -0.02631 0.01140 -3.12599 0.01708 -3.12111 3.12220 -0.01599 3.13242 -0.01274 -0.01334 3.12469 3.13690 -0.00110 -0.00804 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.003899 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.965540e-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 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 17 18 18 19 19 20 20 17 21 6 12 7 12 16 7 9 10 9 11 13 22 11 23 24 25 26 15 27 16 17 18 16 28 19 20 29 21 30 21 31 1.815 1.4049 1.4157 1.486 1.4085 1.4918 1.2713 1.4171 1.3885 1.3974 1.4369 1.4273 1.461 1.0925 1.4167 1.0923 1.0954 1.1032 1.1027 1.3738 1.1005 1.5131 1.42 1.4233 1.4834 1.096 1.4088 1.4088 1.0949 1.4046 1.0925 1.4049 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 3 3 7 4 4 6 9 9 11 6 6 8 7 7 11 8 8 10 3 3 3 4 4 25 8 8 15 16 16 17 13 13 16 5 5 14 1 1 14 14 14 20 17 17 21 18 18 21 2 2 19 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 7 9 9 6 10 10 11 13 13 8 22 22 11 23 23 10 24 24 4 25 26 25 26 26 15 27 27 17 18 18 16 28 28 14 15 15 14 19 19 20 29 29 21 30 30 21 31 31 19 20 20 105.8753 105.772 110.1836 127.4488 122.3676 110.6288 127.6521 121.7191 119.4699 122.4712 118.0589 117.3759 120.8578 121.7659 116.6033 121.4957 121.901 122.4642 118.5878 118.9479 107.5262 109.2058 109.1817 108.7935 108.7994 113.1789 127.9903 116.506 115.5033 123.718 118.9389 117.2563 120.4536 121.7257 117.7718 120.7431 122.4612 116.7891 121.56 116.3035 122.092 122.288 118.6916 118.9888 117.8618 121.5334 120.6044 117.5798 121.9714 120.4486 118.2097 118.879 122.9108 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 6 6 6 12 12 7 7 7 3 3 9 9 3 3 7 7 4 4 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 23 23 8 8 27 27 17 17 18 18 16 16 18 18 16 16 17 17 13 13 28 28 1 1 14 14 14 14 29 29 17 17 30 30 18 18 31 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 12 12 12 7 7 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 9 4 25 26 6 10 3 25 26 4 10 4 10 8 22 8 22 11 23 11 23 6 22 6 22 10 24 10 24 15 27 15 27 8 24 8 24 16 28 16 28 5 15 5 15 1 19 1 19 20 29 20 29 5 14 5 14 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 -0.7633 179.2829 1.1673 -116.7218 119.0503 0.693 -179.3323 -1.1421 117.0138 -119.2725 0.0436 -179.9329 180.0002 0.0237 179.9064 -0.3252 -0.0423 179.7261 -179.9909 0.0708 -0.0187 -179.957 0.0574 -179.7087 -179.9984 0.2355 -0.0566 179.9167 -180.0032 -0.0299 0.534 -179.2246 -179.521 0.7203 0.036 -179.9372 179.974 0.0008 -178.27 -0.8708 1.4907 178.8899 40.3256 -140.5817 -136.1897 42.9029 6.1768 -176.3417 -177.2536 0.2279 175.6826 -2.2465 -1.0571 -178.9862 2.4418 -176.6339 -175.0581 5.8662 178.2433 -1.5121 0.6371 -179.1183 0.9662 -178.8394 178.8894 -0.9163 179.4975 -0.7449 -0.7447 179.0129 179.7215 -0.0346 -0.4697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.6208031999998 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.028068 0.000000 9.449155 10.354953 0.000000 10.327790 12.120365 2.373649 0.000000 2.914506 6.299689 7.668366 8.445260 0.000000 8.409578 9.888195 1.388652 2.305203 6.515390 0.000000 9.011553 11.030833 2.306091 1.386452 7.071547 1.428480 0.000000 6.411523 8.761870 3.711777 4.135600 4.310893 2.374450 2.765873 0.000000 7.140077 8.677783 2.481485 3.608826 5.200839 1.374361 2.455096 1.422942 0.000000 8.493079 11.119106 3.610328 2.484928 6.500665 2.453016 1.376894 2.462389 2.891226 0.000000 7.175563 10.013672 4.127434 3.703723 5.101969 2.755442 2.367705 1.399605 2.459815 1.412955 0.000000 10.600301 11.763097 1.466144 1.466962 8.795791 2.281081 2.280587 4.594960 3.629763 3.632946 4.586623 0.000000 5.101147 7.727505 4.976890 5.605841 2.842650 3.731011 4.235636 1.470536 2.504742 3.789362 2.471127 5.999758 0.000000 2.694239 4.102085 7.539201 8.861667 2.368256 6.682071 7.597649 5.008358 5.337831 7.409020 6.159839 8.856668 3.765941 0.000000 4.186127 6.405177 5.422388 6.445613 2.375339 4.362802 5.134029 2.488274 3.023921 4.890886 3.658975 6.616299 1.341575 2.524276 0.000000 2.996676 5.602618 6.875481 7.899405 1.211770 5.830250 6.566308 3.845046 4.478420 6.201472 4.874678 8.090260 2.457144 1.500911 1.483936 0.000000 1.715975 3.595074 8.747614 9.985286 2.981504 7.873266 8.715901 6.134379 6.558549 8.440531 7.169945 10.030392 4.865503 1.402189 3.672171 2.514518 0.000000 3.994882 3.607475 7.259361 8.895933 3.497316 6.618702 7.728940 5.342211 5.317589 7.775886 6.646545 8.667380 4.308252 1.402854 3.060493 2.525400 2.419044 0.000000 2.685542 2.342704 9.602271 11.021076 4.330283 8.862491 9.807122 7.321435 7.575614 9.644917 8.424747 10.933893 6.124928 2.446704 4.859121 3.812195 1.396757 2.824175 0.000000 4.514703 2.347119 8.243953 10.027194 4.696986 7.747928 8.925094 6.656747 6.508761 9.057579 7.973932 9.676363 5.679353 2.432139 4.400508 3.809724 2.798765 1.395964 2.461612 0.000000 3.965578 1.331350 9.339620 11.002996 4.993002 8.768152 9.862423 7.504982 7.513322 9.882319 8.739123 10.736905 6.423221 2.770742 5.108714 4.271291 2.381442 2.397505 1.397517 1.400016 0.000000 6.884221 7.842656 2.809827 4.462906 5.065155 2.158345 3.449684 2.197163 1.086220 3.977426 3.448726 4.181818 2.748780 4.786554 2.814615 4.179867 6.063058 4.529419 6.954262 5.638921 6.732073 0.000000 9.183876 12.086199 4.468000 2.818540 7.228878 3.449926 2.162332 3.448862 3.978010 1.086791 2.187655 4.190201 4.658441 8.312721 5.811460 7.047151 9.280346 8.766775 10.520805 10.061978 10.836438 5.064211 0.000000 6.920482 10.256613 5.217993 4.616414 4.856737 3.847043 3.354510 2.160276 3.444451 2.153743 1.091667 5.617645 2.672182 6.270317 3.905171 4.875882 7.157208 6.952780 8.482636 8.305252 8.951921 4.347233 2.495620 0.000000 10.942040 11.976692 2.084431 2.084667 9.376152 2.981746 2.981129 5.246082 4.265010 4.269485 5.239620 1.098055 6.624502 9.274678 7.122782 8.603550 10.374150 9.078280 11.211300 10.003892 11.007677 4.744629 4.753365 6.250203 0.000000 11.378189 12.396087 2.084500 2.084452 9.407047 2.983629 2.982485 5.248046 4.267988 4.269326 5.237856 1.098038 6.626754 9.512110 7.291032 8.735620 10.748542 9.240552 11.646517 10.245796 11.380820 4.745354 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8.715914 11.260364 6.248573 2.475262 4.968032 3.880394 1.408818 2.821251 0.000000 4.640248 2.419540 8.552709 10.295788 4.799700 7.998296 9.133664 6.753090 6.716612 9.203485 8.077979 10.000873 5.736383 2.480519 4.402019 3.843688 2.827207 1.408847 2.468062 0.000000 4.057492 1.404918 9.635725 11.349760 5.093887 9.040369 10.150398 7.658337 7.721453 10.147115 8.955529 11.088473 6.523555 2.819994 5.175310 4.330541 2.409864 2.406547 1.404649 1.404930 0.000000 6.995459 8.099634 2.815800 4.485032 5.223342 2.162757 3.447879 2.216085 1.092498 3.987517 3.475976 4.206922 2.812874 4.929058 2.831387 4.278085 6.154334 4.782583 7.061250 5.892091 6.917147 0.000000 9.786013 12.470626 4.499785 2.834416 7.205892 3.453568 2.177324 3.487341 3.987449 1.092286 2.198991 4.229135 4.675350 8.492352 5.971182 7.135879 9.641349 8.843930 10.908216 10.201774 11.125200 5.079704 0.000000 7.486339 10.524984 5.272843 4.667161 4.781409 3.872835 3.390270 2.175657 3.458855 2.170059 1.095412 5.687456 2.658960 6.376756 4.031582 4.916887 7.447006 6.942181 8.776918 8.347433 9.136479 4.376618 2.524293 0.000000 11.361057 12.704513 2.122208 2.121985 9.524196 3.035727 3.030985 5.343447 4.331396 4.336453 5.317739 1.103188 6.722852 9.658966 7.363789 8.830731 10.803270 9.556551 11.732500 10.585510 11.605559 4.786566 4.805559 6.333982 0.000000 11.705090 12.636765 2.121547 2.121710 9.577022 3.051868 3.046873 5.368908 4.352766 4.357329 5.343153 1.102717 6.750223 9.673421 7.387830 8.864972 10.947180 9.385035 11.839693 10.394770 11.559576 4.807546 4.824505 6.361010 1.841372 0.000000 5.260724 8.314339 5.946125 6.232053 2.469795 4.600502 4.825154 2.186536 3.499296 4.054270 2.637945 6.845075 1.100530 4.112236 2.097694 2.615265 5.139781 4.845817 6.481285 6.247955 6.913328 3.895536 4.737534 2.345509 7.490208 7.522164 0.000000 4.925480 6.201691 5.038451 6.485292 3.365543 4.207143 5.251910 2.857855 2.843837 5.309336 4.255447 6.398925 2.161446 2.705581 1.095969 2.217375 3.959127 2.758339 4.923934 4.013831 4.910408 2.225005 6.337897 4.727235 6.968606 6.991219 3.095588 0.000000 5.000349 4.577125 6.745740 8.316875 3.810326 6.074489 7.135597 4.800167 4.800576 7.180858 6.097793 8.134784 3.911206 2.172758 2.721556 2.706040 3.420041 1.094868 3.916002 2.163029 3.400053 4.097261 8.169540 6.426821 8.823131 8.503556 4.536205 2.343888 0.000000 2.870332 2.641842 10.806086 12.335076 5.145343 10.075254 11.067399 8.433574 8.718967 10.892717 9.612843 12.214570 7.158977 3.468867 5.919731 4.772250 2.188246 3.913615 1.092549 3.451766 2.174696 8.035593 11.799029 9.626125 12.641606 12.829067 7.321846 5.913999 5.008403 0.000000 5.732524 2.653017 8.665483 10.517925 5.720040 8.246750 9.435787 7.241130 7.049232 9.618559 8.581751 10.114352 6.364525 3.476918 5.075805 4.721301 3.919985 2.193187 3.451060 1.092963 2.173639 6.168912 10.634759 8.932186 10.725384 10.405268 6.958070 4.554075 2.518411 4.342780 0.000000 0.6051567 0.0955005 0.0857249 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 8977 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1399.65887295410 -1399.63858197612 0.020290977983 -1399.84488776489 -0.206305788775 -1399.92199334918 -0.077105584288 -1399.95472002116 -0.032726671975 -1399.96034311875 -0.005623097594 -1399.96108429815 -0.000741179404 -1399.96117513061 -0.000090832455 -1399.96119225554 -0.000017124933 -1399.96120929440 -0.000017038863 -1399.96120884240 0.000000452007 -1399.96120961549 -0.000000773090 -1399.96120971053 -0.000000095045 -1399.96120975941 -0.000000048881 -1399.96120976035 -0.000000000937 -1399.96120976051 -0.000000000157 -1399.96120976049 0.000000000014 -1399.96120976053 -0.000000000038 -1399.96120976 18 1.395528283764e+03 -6.467283436936e+03 2.083627622907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60945438e+00 -1.22092635e+00 -1.03759041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006489324 0.042618393 -0.024311454 -0.046683586 -0.035494466 -0.008219746 -0.004498125 -0.014479532 0.003020640 0.014945365 0.004364407 -0.003503658 -0.008587686 0.076932856 0.028451326 0.008441156 0.012955691 -0.004337274 -0.013572926 -0.010624657 0.003685906 -0.016899743 0.000352443 0.005580652 -0.003426253 -0.000625272 -0.002043561 -0.000697227 0.009914100 -0.001589825 0.008729104 0.012227986 0.000629552 0.004936952 -0.006152246 -0.000217687 0.027933292 0.011434983 0.002819618 0.005412072 0.003026904 0.000594564 -0.022492263 -0.009896965 0.000848923 0.014476616 -0.068796585 -0.019012020 -0.002583484 -0.024387537 0.011980566 0.006552199 -0.003495059 0.001603427 -0.001600014 0.000746773 -0.000779626 0.000719007 -0.005519169 0.003800147 0.031546439 0.022765985 0.005895977 -0.002404088 -0.002619896 0.001693754 0.003036592 0.001911319 -0.001017345 -0.002136696 0.001975648 0.000562471 0.005319039 -0.005323053 0.000478401 0.004951815 -0.005600178 -0.001646039 -0.004948714 0.000118298 -0.003560835 0.002697147 -0.004077251 -0.001687264 0.001585561 -0.000049849 0.000744454 -0.001661308 -0.001569981 -0.000520602 -0.002600919 -0.002634089 0.000056555 0.076932856 0.016080977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.98538138584 -1399.98586482281 -0.000483436967 -1399.98586599920 -0.000001176398 -1399.98586595329 0.000000045919 -1399.98594743055 -0.000081477265 -1399.98594704984 0.000000380707 -1399.98594759030 -0.000000540457 -1399.98594780450 -0.000000214202 -1399.98594783762 -0.000000033121 -1399.98594783891 -0.000000001289 -1399.98594783913 -0.000000000214 -1399.98594783915 -0.000000000019 -1399.98594783920 -0.000000000051 -1399.98594784 13 1.394299395941e+03 -6.401867333133e+03 2.051666163106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707655 -24.289352 -18.835467 -18.831196 -18.750975 -10.037436 -10.012096 -9.995756 -9.993048 -9.992556 -9.988654 -9.943264 -9.942313 -9.941494 -9.938977 -9.936532 -9.936191 -9.935532 -9.932778 -9.932632 -9.917840 -9.186603 -7.012743 -6.998765 -6.997725 -1.118745 -1.051808 -0.968783 -0.945203 -0.827812 -0.812812 -0.776240 -0.748909 -0.722003 -0.712408 -0.696516 -0.690212 -0.646561 -0.609283 -0.589519 -0.585658 -0.577106 -0.547649 -0.508391 -0.495560 -0.489913 -0.481701 -0.480831 -0.466642 -0.462709 -0.441559 -0.424512 -0.421818 -0.415695 -0.408788 -0.406240 -0.392660 -0.382236 -0.378480 -0.374271 -0.369633 -0.355181 -0.353824 -0.340558 -0.338515 -0.336952 -0.335447 -0.327558 -0.323445 -0.314893 -0.296593 -0.272284 -0.261020 -0.247763 -0.233602 -0.232441 -0.204363 -0.201683 -0.119363 -0.069096 -0.067299 -0.055702 -0.027376 -0.023121 0.006002 0.022954 0.031522 0.048209 0.051619 0.074573 0.083585 0.090134 0.092224 0.106398 0.110495 0.118661 0.132162 0.137198 0.144427 0.153054 0.158016 0.161513 0.177142 0.184847 0.192008 0.207979 0.214246 0.219577 0.222448 0.227908 0.230491 0.236195 0.253968 0.258503 0.262499 0.265972 0.269836 0.277167 0.285391 0.293395 0.301174 0.307333 0.314411 0.318119 0.327994 0.332079 0.339993 0.341385 0.344185 0.350584 0.359504 0.366077 0.367217 0.371627 0.374216 0.385043 0.386702 0.390436 0.394566 0.399238 0.405377 0.413978 0.419968 0.427411 0.435778 0.442450 0.460750 0.464352 0.475125 0.486623 0.497148 0.503406 0.511020 0.526023 0.530303 0.545961 0.564667 0.566929 0.583373 0.594005 0.601321 0.622632 0.630850 0.649828 0.674671 0.693586 0.699359 0.724150 0.728647 0.732257 0.749122 0.759729 0.782435 0.792762 0.801993 0.814650 0.819931 0.857341 0.860405 0.878626 0.880905 0.893765 0.902624 0.926295 0.933565 0.937281 0.946229 0.964276 0.968167 0.978146 1.007593 1.021003 1.025744 1.053998 1.058772 1.083706 1.112711 1.116828 1.145840 1.156871 1.163800 1.191685 1.198917 1.264045 1.283157 1.317184 1.402659 1.419461 1.458920 1.677033 1.724606 1.731725 1.917074 5.879459 5.907708 5.926180 8.842757 22.218437 22.337368 22.433198 22.461074 22.483090 22.525514 22.542483 22.543818 22.580933 22.629246 22.649635 22.664129 22.693125 22.734054 22.752473 22.765973 41.507345 41.519830 41.548589 52.974727 217.750573 137.016830 37.167811 29.116221 29.116311 29.117127 15.959577 15.957533 15.953833 15.953450 15.955698 15.955800 15.953016 15.955117 15.954728 15.953375 15.954641 15.954272 15.953704 15.953747 15.955170 15.953257 21.398226 20.478692 20.497425 20.498388 3.668559 2.310978 2.817344 2.599545 1.809215 1.561398 2.369152 1.659192 1.753739 1.700552 1.803752 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97493 1.00966 1.09429 0.92557 1.80348 1.78876 1.79502 0.22706 0.22839 0.22806 0.93486 0.74522 0.82340 0.95096 0.69217 0.81799 1.13099 0.86132 1.02685 0.91642 1.20303 1.30596 1.40632 0.39473 0.44677 0.50306 1.13241 0.85925 0.95423 0.90857 0.98017 1.10056 1.32609 0.19408 0.33995 0.46787 1.13242 0.85924 0.95556 0.90824 1.10703 0.98803 1.30949 0.33715 0.19571 0.45763 1.13256 0.85912 0.97797 0.87210 1.34101 1.04981 0.96646 0.44820 0.21151 0.35036 1.17438 0.81387 0.77169 0.32182 0.96131 0.75623 0.84609 -0.06299 0.01578 0.20429 1.17440 0.81392 0.77561 0.32475 0.76368 0.95129 0.84128 0.03149 -0.04236 0.19604 1.17435 0.81396 0.75479 0.42474 0.91502 0.89898 0.79206 -0.13708 -0.38372 0.19945 1.17429 0.81402 0.74351 0.57550 0.91452 0.92574 0.80029 0.14964 0.15926 0.23558 1.17432 0.81413 0.74603 0.55087 0.93917 0.90195 0.79639 0.09939 0.07845 0.23841 1.17440 0.81404 0.75284 0.56533 0.90840 0.93479 0.75982 0.08544 0.15814 0.24404 1.17463 0.81398 0.77858 0.62291 0.72685 0.74292 1.02109 0.05363 0.06001 0.20875 1.17444 0.81387 0.76088 0.57419 0.92281 0.95962 0.70439 -0.01593 0.17210 0.21254 1.17434 0.81383 0.75063 0.45045 0.89352 0.88104 0.83352 -0.15174 -0.08946 0.00017 1.17435 0.81395 0.74876 0.54488 0.90616 0.92680 0.79014 0.01163 0.12774 0.26695 1.17457 0.81379 0.78451 0.37310 0.92565 0.85774 0.69986 0.05922 0.03602 0.19839 1.17449 0.81382 0.74054 0.74693 0.92842 0.78847 0.81208 0.09396 0.05713 0.13455 1.17440 0.81400 0.75431 0.55484 0.92259 0.86289 0.82114 0.16787 0.06770 0.18992 1.17431 0.81408 0.74875 0.54162 0.92341 0.86890 0.84914 0.15547 0.11022 0.20514 1.17433 0.81413 0.74874 0.54725 0.88639 0.90995 0.84024 0.07635 0.19681 0.20628 1.17455 0.81397 0.78364 0.32457 0.76364 0.83537 0.88112 -0.00250 0.00282 0.06930 0.51143 0.23441 0.50999 0.23115 0.51385 0.23940 0.51361 0.24158 0.51369 0.24132 0.50876 0.21717 0.51648 0.24806 0.51437 0.22533 0.50471 0.20809 0.50862 0.22738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.007652 -0.195457 -0.263175 -0.250509 -0.209128 0.197523 0.169903 0.547449 -0.492346 -0.339108 -0.397238 -0.203345 -0.278928 0.443695 -0.311360 0.077144 -0.290398 -0.329663 -0.391046 -0.400475 0.353527 0.254163 0.258856 0.246753 0.244812 0.244990 0.274063 0.235454 0.260298 0.287203 0.263995 0.00000 2.06151519e+00 -1.37293657e+00 1.78589151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2398 -3.4897 0.4539 6.3119 -118.2296 -128.6558 -127.3084 -0.3521 -0.8262 -1.0770 6.5017 -3.9245 -2.5771 -0.3521 -0.8262 -1.0770 248.9744 -60.9438 35.8373 104.4996 -50.0851 -12.3981 22.7232 -24.1964 20.1351 15.9415 -12230.7236 -1796.4287 -466.8878 -436.0860 -114.2304 325.8377 95.7698 -179.0856 112.7518 -2236.3046 -2113.3906 -358.1458 72.9698 -59.3009 81.7139 0 -1399.9859478 4.218E-9 4.034E-5 4.8338249,-2.9178053,-1.9160196,-0.2618141,-0.6142237,-0.8007514 C01 [X(C16H10Cl1F1O3)] 2.0615152 -1.3729366 0.1785892 @ 0.000017055 0.000007052 0.000009622 -0.000026030 0.000002709 -0.000001332 0.000022401 -0.000119548 0.000008023 0.000158012 0.000046968 0.000036092 0.000005468 0.000052185 -0.000007491 0.000078987 0.000141247 0.000005668 -0.000157252 -0.000054537 -0.000031107 0.000060411 0.000010954 -0.000005069 -0.000011265 -0.000059488 -0.000021709 0.000000229 -0.000012298 -0.000007868 -0.000004895 -0.000014142 0.000020253 -0.000131130 0.000013165 0.000011365 -0.000017153 0.000057011 0.000036670 -0.000039895 -0.000032494 -0.000017150 -0.000012547 -0.000025348 -0.000016873 0.000003707 -0.000039558 0.000001888 -0.000025644 0.000025459 -0.000003580 -0.000002789 -0.000001215 -0.000010233 0.000062630 -0.000002119 0.000033151 -0.000002300 0.000001243 0.000010895 0.000017282 -0.000007653 -0.000032883 -0.000005129 0.000026225 0.000010056 0.000000248 0.000005714 0.000000280 0.000015250 -0.000002827 0.000003190 0.000018028 -0.000007464 -0.000009653 0.000017294 -0.000019148 -0.000008707 -0.000025233 -0.000015949 -0.000013950 0.000012081 0.000016446 0.000003258 -0.000011230 0.000011916 -0.000000807 -0.000009649 -0.000008866 -0.000003989 -0.000006939 0.000004361 0.000001990 294.6208031999998 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259021 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H10ClFO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.6208031999998 0 1 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9521.inp" -scrdir="/scratch/" chk=000259021-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 000259021 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 35 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 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 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| 0.000189 0.000048 0.105848 0.030016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.410565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.9158296490 238 556 238 78 78 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.6208031999998 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152649 0.000000 9.699971 10.737987 0.000000 10.784949 12.565564 2.401823 0.000000 3.093353 6.470073 7.799996 8.518564 0.000000 8.716653 10.247047 1.415677 2.323457 6.606139 0.000000 9.444338 11.411051 2.323100 1.408467 7.116522 1.417130 0.000000 6.737192 8.994780 3.771938 4.202801 4.320744 2.413986 2.808974 0.000000 7.376244 8.965287 2.514449 3.641782 5.293220 1.388484 2.458235 1.436888 0.000000 9.010156 11.475906 3.648091 2.518173 6.491274 2.458326 1.397419 2.492996 2.895198 0.000000 7.671832 10.315081 4.178181 3.746728 5.082986 2.777562 2.394332 1.427325 2.473835 1.416682 0.000000 10.955217 12.209821 1.485997 1.491788 8.919879 2.315865 2.313316 4.675010 3.676790 3.684780 4.649998 0.000000 5.386491 7.902397 5.045245 5.663824 2.864617 3.775879 4.268223 1.461025 2.540354 3.799845 2.476624 6.079695 0.000000 2.829983 4.224881 7.743512 9.090485 2.423298 6.866304 7.784586 5.099890 5.481439 7.574111 6.296086 9.096065 3.822257 0.000000 4.492417 6.545796 5.518939 6.600109 2.416841 4.461061 5.261854 2.548077 3.080792 5.028331 3.788738 6.756981 1.373768 2.552125 0.000000 3.226334 5.735146 6.999758 8.029816 1.271296 5.934642 6.665353 3.880053 4.559779 6.280353 4.939869 8.236436 2.480629 1.513113 1.483419 0.000000 1.815044 3.688531 8.958470 10.313663 3.054674 8.098340 9.004490 6.306492 6.719600 8.753290 7.449795 10.315982 4.990680 1.420018 3.792874 2.586778 0.000000 4.127176 3.691801 7.529103 9.105462 3.583548 6.829658 7.885429 5.404325 5.501295 7.865281 6.701183 8.939341 4.339379 1.423318 3.021235 2.529730 2.427659 0.000000 2.746880 2.410914 9.846345 11.389244 4.413781 9.116150 10.125516 7.501976 7.755620 9.981338 8.715914 11.260364 6.248573 2.475262 4.968032 3.880394 1.408817 2.821251 0.000000 4.640248 2.419540 8.552709 10.295788 4.799701 7.998296 9.133663 6.753090 6.716612 9.203484 8.077978 10.000873 5.736383 2.480520 4.402019 3.843688 2.827207 1.408847 2.468063 0.000000 4.057492 1.404918 9.635725 11.349761 5.093887 9.040369 10.150398 7.658337 7.721453 10.147115 8.955528 11.088474 6.523555 2.819995 5.175310 4.330541 2.409863 2.406547 1.404649 1.404930 0.000000 6.995459 8.099633 2.815801 4.485032 5.223342 2.162757 3.447879 2.216085 1.092497 3.987517 3.475976 4.206922 2.812874 4.929058 2.831386 4.278084 6.154334 4.782583 7.061250 5.892091 6.917147 0.000000 9.786013 12.470626 4.499785 2.834416 7.205891 3.453568 2.177324 3.487340 3.987449 1.092287 2.198991 4.229135 4.675350 8.492351 5.971182 7.135878 9.641349 8.843930 10.908216 10.201774 11.125200 5.079704 0.000000 7.486340 10.524984 5.272843 4.667161 4.781409 3.872834 3.390269 2.175657 3.458855 2.170058 1.095412 5.687456 2.658960 6.376755 4.031582 4.916887 7.447006 6.942181 8.776918 8.347433 9.136479 4.376617 2.524293 0.000000 11.361058 12.704513 2.122208 2.121986 9.524196 3.035728 3.030985 5.343447 4.331396 4.336453 5.317739 1.103188 6.722853 9.658966 7.363789 8.830731 10.803271 9.556552 11.732500 10.585510 11.605559 4.786567 4.805559 6.333982 0.000000 11.705090 12.636764 2.121547 2.121710 9.577022 3.051868 3.046873 5.368907 4.352766 4.357329 5.343152 1.102717 6.750223 9.673420 7.387830 8.864972 10.947180 9.385035 11.839693 10.394769 11.559576 4.807546 4.824505 6.361009 1.841372 0.000000 5.260724 8.314339 5.946126 6.232054 2.469795 4.600502 4.825154 2.186537 3.499297 4.054270 2.637945 6.845075 1.100530 4.112236 2.097695 2.615265 5.139781 4.845817 6.481285 6.247956 6.913329 3.895536 4.737534 2.345510 7.490209 7.522165 0.000000 4.925480 6.201691 5.038452 6.485292 3.365543 4.207143 5.251910 2.857856 2.843837 5.309335 4.255447 6.398926 2.161445 2.705580 1.095969 2.217374 3.959127 2.758339 4.923934 4.013831 4.910408 2.225005 6.337897 4.727235 6.968607 6.991219 3.095588 0.000000 5.000349 4.577125 6.745740 8.316875 3.810326 6.074488 7.135597 4.800168 4.800576 7.180858 6.097792 8.134784 3.911206 2.172758 2.721557 2.706040 3.420041 1.094869 3.916003 2.163029 3.400054 4.097261 8.169539 6.426821 8.823131 8.503556 4.536206 2.343888 0.000000 2.870332 2.641842 10.806087 12.335077 5.145343 10.075254 11.067399 8.433575 8.718967 10.892717 9.612843 12.214570 7.158977 3.468868 5.919732 4.772250 2.188246 3.913615 1.092549 3.451766 2.174696 8.035593 11.799029 9.626126 12.641607 12.829067 7.321846 5.913999 5.008403 0.000000 5.732524 2.653017 8.665483 10.517925 5.720040 8.246749 9.435786 7.241130 7.049232 9.618559 8.581751 10.114352 6.364524 3.476918 5.075805 4.721301 3.919984 2.193187 3.451060 1.092963 2.173639 6.168912 10.634759 8.932186 10.725385 10.405268 6.958070 4.554075 2.518411 4.342780 0.000000 C16H10ClFO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.6208031999998 AuxInfo=1/0/N:13,11,20,18,15,10,9,19,12,8,21,14,17,16,7,6,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClFOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s4s6;;s6s8;s7;s8s10;s3s4;s8;;s13;s5s14s15;s1s14;s14;s17;s18;s2s19s20;s9;s10;s11;s12;s12;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6051568 0.0955005 0.0857249 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= 11325 NPrTT= 58440 LenC2= 8977 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1399.70018729813 -1399.12104551587 0.579141782261 -1399.68898909933 -0.567943583463 -1399.95336048320 -0.264371383864 -1399.96653609717 -0.013175613969 -1399.98428441291 -0.017748315747 -1399.98567896308 -0.001394550164 -1399.98577594075 -0.000096977671 -1399.98583704171 -0.000061100960 -1399.98585294130 -0.000015899590 -1399.98586274134 -0.000009800043 -1399.98586556329 -0.000002821951 -1399.98596173113 -0.000096167840 -1399.98596120837 0.000000522765 -1399.98596190834 -0.000000699977 -1399.98596210625 -0.000000197911 -1399.98596217280 -0.000000066550 -1399.98596217551 -0.000000002707 -1399.98596217565 -0.000000000144 -1399.98596217570 -0.000000000046 -1399.98596217568 0.000000000024 -1399.98596218 21 1.394299171413e+03 -6.401866695583e+03 2.051665732345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294814. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 1.56D+03 3.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 4.68D+02 4.25D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.82D+00 1.33D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 2.37D-03 4.20D-03. 90 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 5.36D-07 8.26D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 6.86D-11 7.26D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.07D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.459 1.225 202.743 -2.547 1.589 99.995 758.780 11.476 448.784 -7.509 12.152 170.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.500S 2018-02-21T14:14:56.000+01:00 -100.70765 -24.28935 -18.83547 -18.83120 -18.75098 -10.03744 -10.01210 -9.99577 -9.99306 -9.99256 -9.98865 -9.94326 -9.94232 -9.94150 -9.93898 -9.93655 -9.93619 -9.93555 -9.93278 -9.93264 -9.91785 -9.18660 -7.01274 -6.99876 -6.99772 -1.11874 -1.05181 -0.96879 -0.94521 -0.82781 -0.81282 -0.77624 -0.74891 -0.72201 -0.71241 -0.69652 -0.69021 -0.64656 -0.60929 -0.58952 -0.58566 -0.57711 -0.54765 -0.50839 -0.49556 -0.48991 -0.48170 -0.48084 -0.46664 -0.46271 -0.44156 -0.42451 -0.42182 -0.41570 -0.40879 -0.40624 -0.39266 -0.38225 -0.37848 -0.37428 -0.36963 -0.35518 -0.35383 -0.34056 -0.33852 -0.33696 -0.33545 -0.32756 -0.32345 -0.31490 -0.29659 -0.27228 -0.26103 -0.24776 -0.23361 -0.23244 -0.20437 -0.20169 -0.11937 -0.06910 -0.06730 -0.05572 -0.02738 -0.02312 0.00600 0.02294 0.03153 0.04821 0.05159 0.07457 0.08358 0.09013 0.09221 0.10639 0.11049 0.11863 0.13216 0.13719 0.14442 0.15304 0.15800 0.16151 0.17714 0.18485 0.19200 0.20797 0.21425 0.21957 0.22243 0.22792 0.23047 0.23618 0.25392 0.25846 0.26249 0.26594 0.26982 0.27715 0.28533 0.29336 0.30112 0.30728 0.31438 0.31811 0.32793 0.33206 0.33999 0.34138 0.34418 0.35057 0.35948 0.36607 0.36724 0.37161 0.37422 0.38497 0.38668 0.39043 0.39455 0.39923 0.40539 0.41396 0.41994 0.42740 0.43578 0.44241 0.46076 0.46436 0.47514 0.48660 0.49711 0.50342 0.51103 0.52603 0.53031 0.54598 0.56466 0.56694 0.58336 0.59400 0.60132 0.62265 0.63086 0.64985 0.67467 0.69359 0.69936 0.72414 0.72867 0.73226 0.74912 0.75978 0.78242 0.79277 0.80199 0.81464 0.81992 0.85734 0.86039 0.87860 0.88088 0.89376 0.90262 0.92628 0.93355 0.93728 0.94623 0.96427 0.96814 0.97811 1.00757 1.02103 1.02573 1.05395 1.05880 1.08369 1.11266 1.11679 1.14578 1.15685 1.16379 1.19169 1.19890 1.26404 1.28314 1.31715 1.40265 1.41944 1.45885 1.67702 1.72459 1.73175 1.91708 5.87947 5.90770 5.92620 8.84276 22.21843 22.33736 22.43319 22.46107 22.48308 22.52551 22.54248 22.54381 22.58092 22.62924 22.64963 22.66413 22.69312 22.73405 22.75247 22.76596 41.50734 41.51983 41.54858 52.97473 217.75058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.007726 -0.195449 -0.263204 -0.250559 -0.209135 0.197456 0.169947 0.547410 -0.492384 -0.339052 -0.397298 -0.203151 -0.278983 0.443560 -0.311349 0.077182 -0.290323 -0.329598 -0.391070 -0.400402 0.353476 0.254199 0.258866 0.246798 0.244764 0.244953 0.274108 0.235485 0.260300 0.287214 0.263963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F O O O C C C C C C C C C C C C C C C C -0.007726 -0.195449 -0.263204 -0.250559 -0.209135 0.197456 0.169947 0.547410 -0.238185 -0.080186 -0.150500 0.286566 -0.004875 0.443560 -0.075864 0.077182 -0.290323 -0.069298 -0.103856 -0.136438 0.353476 0.00000 2.13286492e+00 1.26937342e+00 7.99247517e-02 3.93459036e+02 1.22482752e+00 2.02742821e+02 -2.54670253e+00 1.58901841e+00 9.99950030e+01 -20.5035 -2.9578 -0.0010 -0.0009 -0.0005 2.0380 6.5590 23.7561 24.0470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2719 23.6790 23.9935 34.0131 68.5897 84.6700 120.1094 157.2722 169.7840 182.8998 208.6011 225.1426 229.6043 261.7671 286.2039 345.9660 359.7375 383.5458 419.5707 425.3976 438.4692 449.4824 506.5897 522.0295 558.7357 590.3469 598.7744 602.9672 669.5819 677.8382 680.5839 722.3418 738.5367 752.0771 781.0264 813.5284 822.8926 825.8474 840.6224 863.3776 872.5334 874.0529 887.8567 935.6698 941.9978 951.3391 978.0538 1009.5317 1010.4501 1052.6223 1063.2365 1064.4612 1120.3395 1132.3223 1134.8929 1177.1885 1196.6597 1210.0745 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