Gaussian 09 GINC-KIMIK2080 CBGUSER 000033794 EM64L-G09RevD.01 2-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 291.0426999999998 0 1 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17691.inp" -scrdir="/scratch/" chk=000033794.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 000033794 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 15 15 15 16 18 18 18 14 17 10 16 18 19 31 19 8 10 12 20 9 21 22 11 13 11 14 15 23 24 16 25 17 26 27 28 17 19 29 30 1.728 1.7366 1.218 1.3652 1.4248 1.3569 0.981 1.2218 1.5461 1.5184 1.5199 1.0974 1.4957 1.0948 1.0951 1.389 1.3857 1.4544 1.3827 1.5191 1.0971 1.097 1.399 1.0855 1.3946 1.0937 1.0948 1.0949 1.4052 1.5036 1.0947 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 19 8 8 8 10 10 12 7 7 7 9 9 21 8 8 11 3 3 7 9 9 10 7 7 7 15 15 23 9 9 16 1 1 11 12 12 12 26 26 27 4 4 13 2 2 14 4 4 4 19 19 29 5 5 6 4 5 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 18 31 10 12 20 12 20 20 9 21 22 21 22 22 11 13 13 7 11 11 10 14 14 15 23 24 23 24 24 16 25 25 11 17 17 26 27 28 27 28 28 13 17 17 14 16 16 19 29 30 29 30 30 6 18 18 116.9277 111.9063 104.8932 112.5863 109.5467 111.2721 107.5597 110.7163 104.144 112.8056 110.5787 109.302 110.82 109.1176 112.954 127.3352 119.7054 125.017 125.5527 109.4291 108.319 123.0374 128.6435 111.6485 110.674 109.6572 109.621 108.8256 106.2528 118.6111 120.1041 121.2834 121.3803 121.2948 117.3246 112.1568 111.0276 109.9155 108.3134 107.4609 107.8028 118.056 121.1879 120.7561 121.2152 118.2196 120.5652 109.7869 108.8264 110.8713 108.6577 108.0001 110.666 123.9917 110.1933 125.8149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 18 18 16 16 16 31 31 10 10 10 12 12 12 20 20 20 8 8 12 12 20 20 8 8 8 10 10 10 20 20 20 7 7 21 21 22 22 8 8 13 13 8 8 11 11 3 3 7 7 9 9 10 10 7 7 7 23 23 23 24 24 24 9 9 25 25 1 1 11 11 4 4 13 13 4 4 29 29 30 30 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 18 18 18 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 13 17 19 29 30 6 18 9 21 22 9 21 22 9 21 22 3 11 3 11 3 11 15 23 24 15 23 24 15 23 24 11 13 11 13 11 13 10 14 10 14 16 25 16 25 9 14 9 14 1 17 1 17 26 27 28 26 27 28 26 27 28 4 17 4 17 2 16 2 16 2 14 2 14 5 6 5 6 5 6 59.9941 -119.8933 150.676 -90.5169 31.4245 -0.0157 -179.9745 4.9251 -113.483 124.0125 126.0714 7.6632 -114.8413 -110.2699 131.3219 8.8174 175.6113 -4.7745 53.6042 -126.7815 -67.8192 111.7951 63.9178 -58.4885 -175.3891 -178.6518 58.9419 -57.9587 -59.0889 178.5048 61.6042 -3.7 177.156 117.083 -62.0609 -122.6229 58.2331 0.7681 -179.158 179.9845 0.0584 179.1793 -1.2446 0.0868 179.6629 -177.7547 2.166 2.6336 -177.4457 -179.9417 -0.1471 0.1481 179.9427 -64.5366 56.7963 175.9835 58.4712 179.8042 -61.0087 174.2859 -64.3811 54.806 179.9732 -0.1389 0.4023 -179.7097 -0.1393 179.8866 -179.9341 0.0917 -0.0418 179.9332 -179.9262 0.0488 178.6111 -1.3468 59.7001 -120.2578 -60.3911 119.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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= 10731 NPrTT= 53734 LenC2= 8996 LenP2D= 28387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00382 0.00472 0.00502 0.00565 0.01248 0.01574 0.01698 0.01923 0.02081 0.02125 0.02196 0.02216 0.02230 0.02243 0.02450 0.02759 0.03624 0.03807 0.04223 0.04368 0.04555 0.04924 0.05539 0.05618 0.05704 0.06414 0.06762 0.07670 0.08359 0.08466 0.09051 0.11081 0.12190 0.14106 0.14640 0.15672 0.15938 0.15998 0.16015 0.16082 0.20567 0.21886 0.22315 0.22446 0.23571 0.24163 0.24685 0.24930 0.25009 0.25012 0.25190 0.25379 0.25669 0.27016 0.28778 0.29656 0.29779 0.30586 0.30838 0.31973 0.32119 0.32397 0.33974 0.34011 0.34024 0.34054 0.34220 0.34242 0.34251 0.34266 0.34335 0.34444 0.35434 0.37487 0.40529 0.41788 0.43036 0.45453 0.46169 0.47563 0.48597 0.49788 0.51017 0.51302 0.94090 0.95450 RFO step: Lambda=-1.40388752D-07. 1 2 3 0.00145966 0.00000265 0.00000000 0.00000259 0.00000104 0.00000104 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D75 D76 D77 D78 D79 D80 3.40361 3.40064 2.37576 2.63308 2.75187 2.65373 1.88033 2.34179 2.93737 2.93302 2.92343 2.09914 2.87683 2.09389 2.08813 2.67920 2.65456 2.82054 2.67771 2.91567 2.09507 2.09036 2.67794 2.06655 2.66043 2.09097 2.09083 2.08804 2.70267 2.87946 2.09421 2.09439 2.04796 1.91614 1.84102 2.01879 1.91074 1.95744 1.84747 1.88099 1.83378 1.92801 1.97023 1.92109 1.94930 1.86246 1.94458 2.21966 2.11874 2.16965 2.23563 1.87789 1.91132 2.08838 2.28349 1.97054 1.90367 1.88378 1.91961 1.92313 1.85945 2.07415 2.09602 2.11301 2.10212 2.09144 2.08960 1.94992 1.93627 1.93726 1.87967 1.87737 1.88040 2.17116 2.01216 2.09987 2.12239 2.06520 2.09559 1.88216 1.94629 1.94582 1.89810 1.89739 1.89302 2.16269 1.87538 2.24511 -0.00039 3.14082 -3.13812 -1.05536 1.06346 -0.00104 3.13939 0.16531 -1.90594 2.29356 2.33926 0.26801 -1.81568 -1.81549 2.39645 0.31276 2.99363 -0.15399 0.78175 -2.36588 -1.26503 1.87053 1.21138 -0.92826 -2.94184 -2.95949 1.18406 -0.82952 -0.93285 -3.07249 1.19711 -0.12472 3.03855 1.95117 -1.16874 -2.26653 0.89674 0.02841 -3.11392 -3.13341 0.00744 3.11701 -0.02251 -0.00094 -3.14046 -3.06657 0.07587 0.08136 -3.05939 3.13958 -0.00891 -0.00293 3.13176 -1.03826 1.05939 -3.13366 1.09244 -3.09309 -1.00296 3.13724 -1.04830 1.04183 3.13717 -0.00402 -0.00651 3.13548 0.00009 3.13878 -3.13464 0.00405 0.00003 -3.13875 3.14126 0.00247 3.13363 -0.00919 1.02051 -2.12231 -1.03742 2.10295 -0.00002 -0.00001 0.00008 -0.00015 -0.00005 0.00005 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00007 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00008 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00014 -0.00020 0.00006 -0.00041 -0.00010 0.00013 0.00005 -0.00001 0.00022 0.00010 -0.00011 0.00000 0.00008 -0.00002 -0.00001 -0.00011 0.00008 0.00009 0.00016 0.00009 0.00001 0.00002 -0.00007 0.00005 0.00003 0.00002 0.00002 0.00002 0.00019 0.00015 0.00008 -0.00001 0.00020 0.00003 -0.00006 -0.00007 -0.00011 0.00002 0.00001 0.00020 -0.00010 -0.00019 -0.00007 0.00001 0.00016 0.00019 0.00004 -0.00004 0.00000 0.00005 0.00002 -0.00007 0.00004 -0.00001 -0.00003 0.00007 -0.00001 0.00012 0.00007 -0.00017 -0.00009 0.00007 -0.00004 -0.00003 -0.00004 0.00001 0.00003 0.00007 -0.00002 -0.00008 0.00001 0.00001 0.00002 -0.00007 0.00010 -0.00003 0.00013 -0.00007 -0.00006 0.00008 0.00007 0.00007 -0.00021 0.00015 -0.00016 0.00001 -0.00012 0.00011 -0.00099 -0.00112 0.00058 0.00041 0.00031 0.00015 0.00131 0.00065 0.00079 0.00073 0.00059 0.00073 0.00068 0.00072 0.00086 0.00080 -0.00050 -0.00066 -0.00039 -0.00054 -0.00065 -0.00080 -0.00098 -0.00112 -0.00107 -0.00109 -0.00123 -0.00118 -0.00095 -0.00108 -0.00103 -0.00043 -0.00029 -0.00071 -0.00057 -0.00037 -0.00023 0.00002 -0.00002 -0.00011 -0.00015 -0.00020 -0.00038 -0.00005 -0.00023 0.00025 0.00029 0.00041 0.00046 0.00009 0.00011 0.00004 0.00006 0.00035 0.00040 0.00035 0.00044 0.00049 0.00044 0.00027 0.00032 0.00027 0.00015 0.00028 0.00033 0.00046 0.00014 0.00014 0.00012 0.00012 -0.00019 -0.00020 -0.00032 -0.00032 0.00305 0.00429 0.00304 0.00428 0.00326 0.00450 0.00002 0.00003 0.00003 -0.00010 -0.00010 0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00007 -0.00005 0.00005 -0.00001 -0.00004 -0.00017 0.00003 -0.00008 0.00016 -0.00013 0.00006 -0.00002 0.00003 0.00010 -0.00008 0.00007 -0.00011 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00004 -0.00008 -0.00001 0.00000 0.00009 -0.00010 0.00007 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00001 -0.00005 -0.00004 0.00013 -0.00007 0.00008 -0.00004 0.00007 -0.00010 0.00003 0.00006 0.00070 -0.00036 -0.00051 -0.00051 0.00041 0.00033 -0.00063 -0.00078 -0.00079 -0.00082 -0.00098 -0.00099 -0.00078 -0.00094 -0.00095 0.00060 0.00057 0.00077 0.00073 0.00082 0.00078 0.00027 0.00017 0.00019 0.00014 0.00005 0.00007 0.00014 0.00004 0.00006 0.00049 0.00052 0.00066 0.00069 0.00064 0.00067 -0.00014 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-0.00001 -0.00006 0.00003 0.00003 0.00019 -0.00028 0.00023 -0.00020 0.00008 -0.00021 0.00013 -0.00093 -0.00042 0.00022 -0.00010 -0.00020 0.00056 0.00165 0.00002 0.00001 -0.00006 -0.00023 -0.00025 -0.00031 -0.00006 -0.00008 -0.00014 0.00010 -0.00009 0.00038 0.00019 0.00017 -0.00002 -0.00071 -0.00095 -0.00087 -0.00095 -0.00118 -0.00111 -0.00081 -0.00104 -0.00097 0.00006 0.00023 -0.00005 0.00013 0.00026 0.00044 -0.00011 -0.00003 -0.00028 -0.00020 -0.00001 -0.00025 0.00018 -0.00006 -0.00007 -0.00017 0.00013 0.00004 0.00021 0.00012 0.00032 0.00023 0.00060 0.00063 0.00059 0.00078 0.00081 0.00077 0.00056 0.00059 0.00056 0.00045 -0.00009 0.00069 0.00015 0.00000 -0.00013 0.00009 -0.00003 -0.00059 -0.00047 -0.00010 0.00002 0.00491 0.00607 0.00502 0.00618 0.00530 0.00646 3.40349 3.40047 2.37586 2.63257 2.75166 2.65392 1.88036 2.34177 2.93764 2.93312 2.92338 2.09913 2.87688 2.09387 2.08812 2.67907 2.65463 2.82062 2.67793 2.91577 2.09510 2.09039 2.67787 2.06662 2.66038 2.09097 2.09085 2.08807 2.70293 2.87957 2.09434 2.09438 2.04812 1.91600 1.84099 2.01864 1.91078 1.95734 1.84754 1.88117 1.83372 1.92792 1.97007 1.92117 1.94934 1.86265 1.94464 2.21961 2.11873 2.16964 2.23568 1.87784 1.91138 2.08838 2.28342 1.97067 1.90367 1.88388 1.91972 1.92288 1.85934 2.07423 2.09607 2.11288 2.10215 2.09138 2.08964 1.94999 1.93624 1.93716 1.87968 1.87739 1.88045 2.17103 2.01232 2.09984 2.12246 2.06519 2.09553 1.88219 1.94633 1.94601 1.89782 1.89762 1.89281 2.16277 1.87517 2.24525 -0.00133 3.14040 -3.13790 -1.05545 1.06325 -0.00049 3.14104 0.16533 -1.90593 2.29350 2.33902 0.26777 -1.81599 -1.81556 2.39637 0.31262 2.99374 -0.15408 0.78212 -2.36570 -1.26486 1.87051 1.21067 -0.92920 -2.94272 -2.96043 1.18288 -0.83063 -0.93367 -3.07353 1.19614 -0.12467 3.03878 1.95112 -1.16861 -2.26627 0.89718 0.02830 -3.11394 -3.13369 0.00725 3.11699 -0.02277 -0.00076 -3.14052 -3.06664 0.07571 0.08149 -3.05935 3.13979 -0.00879 -0.00261 3.13199 -1.03766 1.06002 -3.13307 1.09322 -3.09228 -1.00219 3.13780 -1.04770 1.04239 3.13762 -0.00411 -0.00582 3.13564 0.00009 3.13865 -3.13455 0.00401 -0.00056 -3.13922 3.14115 0.00249 3.13854 -0.00312 1.02553 -2.11613 -1.03212 2.10940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000020 0.009889 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251490e-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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 15 15 15 16 18 18 18 14 17 10 16 18 19 31 19 8 10 12 20 9 21 22 11 13 11 14 15 23 24 16 25 17 26 27 28 17 19 29 30 1.8011 1.7995 1.2572 1.3934 1.4562 1.4043 0.995 1.2392 1.5544 1.5521 1.547 1.1108 1.5224 1.108 1.105 1.4178 1.4047 1.4926 1.417 1.5429 1.1087 1.1062 1.4171 1.0936 1.4078 1.1065 1.1064 1.1049 1.4302 1.5237 1.1082 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A54 A55 A56 16 19 8 8 8 10 10 12 7 7 7 9 9 21 8 8 11 3 3 7 9 9 10 7 7 7 15 15 23 9 9 16 1 1 11 12 12 12 26 26 27 4 4 13 2 2 14 4 4 4 19 19 29 5 5 6 4 5 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 18 31 10 12 20 12 20 20 9 21 22 21 22 22 11 13 13 7 11 11 10 14 14 15 23 24 23 24 24 16 25 25 11 17 17 26 27 28 27 28 28 13 17 17 14 16 16 19 29 30 29 30 30 6 18 18 117.3392 109.7866 105.4826 115.6682 109.4771 112.153 105.8521 107.7728 105.0679 110.4671 112.886 110.0703 111.6865 106.7113 111.4161 127.1772 121.395 124.3116 128.0923 107.595 109.5105 119.6552 130.8343 112.9035 109.072 107.9328 109.9857 110.1872 106.5387 118.8401 120.093 121.0668 120.4428 119.8308 119.7252 111.7221 110.9401 110.9971 107.6973 107.5654 107.7392 124.3981 115.2881 120.3137 121.6041 118.327 120.0687 107.8401 111.5144 111.4873 108.7532 108.7123 108.4619 123.9129 107.4515 128.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 18 18 16 16 16 31 31 10 10 10 12 12 12 20 20 20 8 8 12 12 20 20 8 8 8 10 10 10 20 20 20 7 7 21 21 22 22 8 8 13 13 8 8 11 11 3 3 7 7 9 9 10 10 7 7 7 23 23 23 24 24 24 9 9 25 25 1 1 11 11 4 4 13 13 4 4 29 29 30 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 16 16 18 18 18 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 13 17 19 29 30 6 18 9 21 22 9 21 22 9 21 22 3 11 3 11 3 11 15 23 24 15 23 24 15 23 24 11 13 11 13 11 13 10 14 10 14 16 25 16 25 9 14 9 14 1 17 1 17 26 27 28 26 27 28 26 27 28 4 17 4 17 2 16 2 16 2 14 2 14 5 6 5 6 5 -0.0224 179.9556 -179.801 -60.4675 60.9315 -0.0598 179.874 9.4714 -109.2021 131.4113 134.0295 15.356 -104.0307 -104.02 137.3065 17.9199 171.5225 -8.8232 44.7908 -135.555 -72.4809 107.1734 69.4069 -53.1852 -168.5552 -169.5661 67.8418 -47.5282 -53.4486 -176.0407 68.5892 -7.146 174.0962 111.794 -66.9639 -129.8627 51.3794 1.6281 -178.4142 -179.5314 0.4264 178.5914 -1.2899 -0.0539 -179.9352 -175.7013 4.3472 4.6615 -175.2899 179.8847 -0.5108 -0.168 179.4366 -59.4879 60.6986 -179.5457 62.5923 -177.2212 -57.4655 179.7504 -60.063 59.6926 179.7468 -0.2301 -0.3731 179.65 0.0053 179.8388 -179.6017 0.2318 0.0017 -179.8372 179.9807 0.1418 179.5439 -0.5265 58.471 -121.5994 -59.4396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0426999999998 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192231 0.000000 2.978443 5.674473 0.000000 5.139117 2.955617 6.446887 0.000000 8.088432 5.579435 9.400614 3.585601 0.000000 7.080977 4.102019 8.907179 2.723592 2.277622 0.000000 4.699062 6.414463 2.431319 6.022361 8.782800 8.676943 0.000000 5.100437 6.002494 3.610539 4.950722 7.538060 7.589831 1.546090 0.000000 4.025834 4.516830 3.476720 3.630023 6.506529 6.294343 2.399539 1.495731 0.000000 3.208652 5.288109 1.217988 5.542640 8.487751 8.109821 1.518365 2.429514 2.305308 0.000000 2.717673 3.993066 2.378814 4.108995 7.150799 6.664518 2.426896 2.405613 1.388993 1.454392 0.000000 5.570465 7.476273 2.998349 7.111634 9.498557 9.657941 1.519909 2.550608 3.563223 2.508001 3.568524 0.000000 4.557657 4.014982 4.725681 2.370095 5.249131 5.027950 3.758474 2.582858 1.385650 3.618451 2.399337 4.855585 0.000000 1.727955 2.733358 3.027590 3.683872 6.785880 5.973566 3.778217 3.723540 2.436211 2.557061 1.382662 4.841473 2.829797 0.000000 7.012908 8.697606 4.435203 7.924532 10.110500 10.470799 2.514256 3.067599 4.427632 3.861790 4.787152 1.519135 5.582451 6.133002 0.000000 4.032110 2.701530 5.086395 1.365191 4.674298 3.991777 4.742159 3.823736 2.394498 4.181046 2.743946 5.859300 1.398956 2.431602 6.776751 0.000000 2.726607 1.736629 4.397555 2.413536 5.571813 4.595088 4.750377 4.265952 2.781103 3.772483 2.372140 5.853636 2.437668 1.394630 7.009108 1.405197 0.000000 6.122400 3.967836 7.239011 1.424841 2.347411 2.429720 6.594494 5.380611 4.245219 6.280587 4.914624 7.474629 2.947855 4.647750 8.164497 2.378177 3.475399 0.000000 7.031325 4.376103 8.519560 2.396124 1.356869 1.221796 8.055784 6.877310 5.694835 7.637403 6.233692 8.929841 4.403958 5.748095 9.650997 3.605435 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97498 1.00870 1.10158 0.90014 1.80286 1.78509 1.80016 0.22647 0.22826 0.22741 0.93471 0.70442 0.89154 0.87476 0.56756 0.90187 0.74383 1.22401 0.97481 1.00927 1.09605 0.91135 1.79328 1.79282 1.80203 0.22751 0.22766 0.22740 0.80981 0.80278 0.91405 0.71451 0.70660 0.93935 1.13246 0.85918 0.97549 0.84177 1.26828 1.15639 0.97475 0.34980 0.26590 0.32583 1.13217 0.85953 0.93380 0.89240 1.05966 1.21452 1.21006 0.22796 0.32277 0.39210 1.13227 0.85948 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AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246967 0.000000 3.171769 5.907892 0.000000 5.161627 2.897476 6.645476 0.000000 8.784305 6.275548 9.934540 3.625902 0.000000 7.565876 4.590876 9.395241 2.775314 2.334430 0.000000 4.840998 6.564726 2.487844 6.167922 8.846275 8.895983 0.000000 5.213161 6.127381 3.682217 5.100971 7.434747 7.717883 1.554387 0.000000 4.116162 4.615392 3.594259 3.737721 6.523086 6.456955 2.442127 1.522351 0.000000 3.332542 5.451579 1.257199 5.693923 8.826118 8.468469 1.552085 2.472473 2.377247 0.000000 2.799658 4.118109 2.474587 4.216943 7.462344 6.987898 2.457086 2.429778 1.417772 1.492565 0.000000 5.804676 7.765457 3.018015 7.406924 9.965714 10.109585 1.547014 2.625370 3.717531 2.571583 3.698435 0.000000 4.651947 4.108227 4.875947 2.486094 5.126874 5.114071 3.814422 2.622085 1.404731 3.715219 2.461366 5.039936 0.000000 1.801112 2.806362 3.196722 3.687644 7.235464 6.332282 3.852519 3.764052 2.450696 2.646017 1.416986 5.031979 2.850839 0.000000 7.257538 9.033940 4.450242 8.320453 10.481508 10.928144 2.575205 3.246362 4.655782 3.946256 4.958098 1.542907 5.852275 6.353881 0.000000 4.118691 2.779607 5.271119 1.393367 4.786848 4.168583 4.824528 3.882283 2.429383 4.300753 2.827034 6.080889 1.417105 2.458682 7.068954 0.000000 2.783652 1.799539 4.580709 2.385251 6.002120 4.940807 4.839364 4.328012 2.816573 3.883997 2.442982 6.076587 2.469726 1.407841 7.281839 1.430189 0.000000 6.496991 4.343103 7.589082 1.456225 2.361626 2.493069 6.667876 5.363040 4.268794 6.508384 5.114916 7.848982 2.865426 4.891399 8.539428 2.434293 3.719734 0.000000 7.542906 4.897008 8.974676 2.408729 1.404293 1.239220 8.178365 6.886769 5.763699 7.944377 6.509630 9.361191 4.367431 6.094167 10.057259 3.714188 4.784532 1.523747 0.000000 5.260527 7.044789 2.850820 6.665463 9.271778 9.357956 1.110817 2.191224 3.064048 2.141208 3.063438 2.162466 4.355357 4.376193 2.744301 5.351589 5.359923 7.137228 8.633286 0.000000 5.825162 6.611277 4.269192 5.403989 7.472435 7.910113 2.201899 1.108041 2.168652 3.144490 3.114967 2.655651 2.999122 4.373173 3.124998 4.285597 4.842039 5.524747 7.024561 3.019734 0.000000 6.002008 6.685204 4.503748 5.353254 7.302394 7.822052 2.230036 1.104992 2.186730 3.322734 3.244701 3.273180 2.932266 4.500939 3.455769 4.272215 4.909590 5.402053 6.901832 2.376542 1.775640 0.000000 5.806447 7.613140 3.335688 7.227812 9.746773 9.875358 2.177899 2.823307 3.744939 2.872433 3.762979 1.108666 4.957865 5.001453 2.186091 5.948683 5.965834 7.660807 9.141860 3.079509 2.480853 3.659653 0.000000 5.713019 8.068327 2.644776 8.071963 10.844348 10.820904 2.161173 3.538206 4.424012 2.691849 4.070051 1.106173 5.804512 5.280334 2.186807 6.703398 6.481243 8.653018 10.151760 2.524251 3.698472 4.196351 1.775096 0.000000 5.745464 4.971268 5.762915 2.776787 4.549810 5.024294 4.320153 2.885445 2.170175 4.545262 3.448881 5.442309 1.093571 3.944353 6.005323 2.191688 3.467358 2.561142 4.069247 4.808831 3.056692 2.894291 5.347953 6.332265 0.000000 7.600932 8.998585 5.077182 7.937581 9.780129 10.426630 2.850502 2.950426 4.450586 4.335026 5.060960 2.206487 5.467071 6.466257 1.106493 6.784335 7.210707 7.980593 9.477761 3.095284 2.629403 2.967933 2.567368 3.117242 5.430328 0.000000 7.529874 9.397596 4.644963 8.733543 10.901974 11.349036 2.847953 3.661779 5.053097 4.219497 5.302471 2.196574 6.266315 6.692033 1.106419 7.473144 7.655057 8.961921 10.480082 2.561325 3.816852 3.640888 3.110272 2.541179 6.427515 1.786841 0.000000 7.990512 9.885296 5.088859 9.230885 11.356232 11.824552 3.534272 4.230848 5.600917 4.756607 5.835829 2.196182 6.787404 7.196573 1.104945 7.983957 8.160341 9.444647 10.952707 3.768243 3.936054 4.503615 2.523020 2.538918 6.928918 1.784148 1.786068 0.000000 6.783275 4.902461 7.599131 2.128941 2.592486 3.185139 6.458700 5.119670 4.182678 6.465158 5.158649 7.711488 2.841013 5.118777 8.265093 2.756757 4.089296 1.108208 2.153065 6.779161 5.395237 4.942924 7.661931 8.542925 2.342985 7.667596 8.576469 9.225115 0.000000 6.788017 4.902224 7.595360 2.128682 2.599742 3.179413 6.507113 5.118139 4.190884 6.478281 5.167592 7.525327 2.846781 5.123339 8.154865 2.759658 4.091445 1.108306 2.152608 7.093764 5.059430 5.218353 7.219034 8.394850 2.345378 7.527436 8.684668 8.985550 1.798435 0.000000 9.518820 6.820358 10.835078 4.371796 0.995025 2.434272 9.819238 8.420648 7.474293 9.751298 8.360879 10.945354 6.072266 8.043321 11.475033 5.624107 6.754814 3.247027 1.976902 10.241362 8.457230 8.292041 10.711615 11.813642 5.535217 10.771824 11.895860 12.345697 3.514898 3.519172 0.000000 0.4426127 0.1667261 0.1221147 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= 219 219 219 219 219 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 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= 10731 NPrTT= 53734 LenC2= 8866 LenP2D= 27855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.53D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1721.97800792023 -1721.46529103854 0.512716881686 -1722.04048674607 -0.575195707529 -1722.31922960724 -0.278742861173 -1722.36307938581 -0.043849778565 -1722.38700372589 -0.023924340086 -1722.38958821285 -0.002584486954 -1722.39003848378 -0.000450270930 -1722.39010572084 -0.000067237064 -1722.39011400490 -0.000008284062 -1722.38989861986 0.000215385045 -1722.38989751017 0.000001109684 -1722.38989925123 -0.000001741053 -1722.38989929392 -0.000000042694 -1722.38989937826 -0.000000084342 -1722.38989938206 -0.000000003791 -1722.38989938235 -0.000000000291 -1722.38989938239 -0.000000000042 -1722.38989938239 -0.000000000004 -1722.38989938 19 1.717611723251e+03 -7.405115903684e+03 2.293477320840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75880990e-01 2.70145798e+00 -2.73247077e-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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007245038 -0.031060630 -0.008782375 -0.022760173 -0.022298602 -0.003907492 0.041646603 -0.046643538 -0.018507456 -0.022106665 -0.023879770 0.012295844 0.001447267 0.027408091 -0.017044672 -0.019768616 -0.026966872 0.012238689 -0.008532798 0.009484106 -0.001760460 0.003930658 -0.004131574 0.005948030 -0.013268322 0.009966201 0.004364311 -0.012023656 0.022254422 0.011787430 0.011683637 0.003542868 -0.000621222 0.010566336 -0.000889127 -0.001360564 0.004860603 0.007634416 0.001306614 -0.011736154 0.011528382 0.005361778 0.005670481 0.004947502 -0.003273237 0.012777800 0.015295982 -0.000499335 -0.001663932 0.002330191 0.003068981 0.001901310 0.011232846 -0.004137927 0.013433287 -0.004673873 0.007847766 0.006592283 -0.000177238 0.003645487 0.002242579 0.006821981 -0.002696332 -0.001515885 0.007022877 0.003858157 -0.005553709 -0.000596977 -0.005117569 0.002889194 -0.006037261 -0.000980464 -0.005048075 0.004829316 0.002123814 -0.004718311 0.005586833 0.001826380 0.003666722 0.000385431 0.006227711 0.004748176 0.003991926 -0.003962790 0.000186833 0.010942659 -0.002302274 0.003868076 0.004761012 -0.005919189 -0.010660589 -0.002611580 -0.001027635 0.046643538 0.012078331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1722.41825295987 -1722.41835967941 -0.000106719539 -1722.41835991234 -0.000000232936 -1722.41845571491 -0.000095802566 -1722.41844100794 0.000014706969 -1722.41845647118 -0.000015463240 -1722.41845726467 -0.000000793485 -1722.41845733665 -0.000000071983 -1722.41845733816 -0.000000001514 -1722.41845733830 -0.000000000142 -1722.41845733832 -0.000000000017 -1722.41845733837 -0.000000000048 -1722.41845734 12 1.716118614847e+03 -7.311724905346e+03 2.247653107302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714423 -100.713107 -18.836953 -18.834524 -18.796148 -18.757362 -10.068288 -10.012112 -10.005527 -9.994584 -9.992647 -9.988817 -9.951415 -9.940166 -9.938069 -9.925134 -9.921771 -9.903262 -9.892246 -9.193153 -9.191924 -7.019681 -7.018267 -7.005150 -7.004261 -7.004027 -7.002629 -1.045744 -1.016896 -0.966951 -0.953287 -0.846633 -0.801961 -0.785891 -0.757308 -0.731828 -0.702445 -0.695926 -0.653680 -0.627925 -0.607804 -0.569227 -0.557247 -0.537838 -0.512684 -0.500644 -0.486612 -0.478522 -0.457346 -0.437452 -0.433039 -0.429200 -0.415544 -0.408354 -0.406416 -0.397988 -0.390260 -0.380223 -0.368439 -0.364416 -0.361742 -0.353810 -0.348967 -0.337741 -0.325570 -0.320921 -0.316623 -0.304130 -0.303312 -0.294046 -0.290877 -0.284542 -0.281588 -0.261951 -0.260020 -0.235686 -0.223910 -0.203308 -0.100374 -0.077860 -0.066526 -0.051469 -0.015490 0.004464 0.011405 0.038624 0.060174 0.072512 0.077687 0.084367 0.089152 0.094420 0.113624 0.121244 0.127822 0.140834 0.143755 0.150811 0.154840 0.166107 0.173299 0.175514 0.181805 0.198526 0.206890 0.210630 0.213449 0.218992 0.229780 0.232835 0.246977 0.250866 0.254607 0.259544 0.269376 0.280041 0.285243 0.291082 0.294408 0.304975 0.315992 0.319370 0.330751 0.334719 0.340741 0.342801 0.353179 0.359442 0.363543 0.372248 0.378211 0.384340 0.401634 0.408008 0.424727 0.427319 0.440765 0.460253 0.464761 0.470784 0.480114 0.487294 0.500414 0.516443 0.524977 0.534966 0.539723 0.551409 0.577634 0.580933 0.591797 0.605870 0.609235 0.619297 0.632973 0.650134 0.667986 0.675030 0.688896 0.714628 0.721657 0.737473 0.750919 0.752790 0.776931 0.781280 0.791681 0.819385 0.842996 0.849601 0.851789 0.875197 0.895227 0.902679 0.918744 0.931527 0.941492 0.976815 1.001333 1.013620 1.018980 1.026852 1.042865 1.051507 1.079393 1.093075 1.101545 1.116405 1.136895 1.156982 1.160901 1.174581 1.183595 1.194853 1.235879 1.288956 1.364857 1.392882 1.498006 1.551080 1.635129 1.705525 1.777399 5.856134 5.862776 5.889924 5.893933 5.917171 5.967896 8.789937 8.932539 22.254160 22.365059 22.497012 22.527863 22.540929 22.558963 22.591402 22.605380 22.659227 22.667862 22.689047 22.709582 22.788356 41.421136 41.487846 41.527032 41.556583 217.692425 217.849482 137.016854 137.016803 29.116328 29.115370 29.116920 29.116645 15.956884 15.956081 15.956894 15.955255 15.954930 15.954807 15.952965 15.952824 15.951282 15.956123 15.956728 15.958364 15.957444 21.398553 21.398443 20.478495 20.478555 20.497983 20.497444 20.499028 20.499123 2.499959 2.553196 2.864328 2.637229 1.858712 1.910152 2.639971 1.916952 1.743640 1.609014 2.043123 1.765566 1.744890 1.743560 1.759221 1.677278 1.569564 1.492377 1.557212 1.560862 1.155678 1.852457 1.742434 1.716870 1.740569 1.825884 1.415456 1.719874 1.307125 1.736389 1.288410 2.181950 1.261706 1.719425 1.683444 1.924757 1.416467 1.790904 1.931348 1.506591 1.497664 2.309344 1.378735 1.914357 2.321116 1.777128 2.535224 2.500231 1.811465 1.916573 2.365801 1.912111 2.187164 1.741044 2.745951 1.944846 1.955573 2.933162 1.870952 1.362356 1.675457 1.402848 1.250071 1.235951 1.435158 1.409575 2.162045 1.389005 1.380219 1.530176 1.660187 1.952161 1.454155 1.270421 1.705521 1.235211 1.461643 1.535673 1.300331 1.710491 1.673868 1.382486 1.526098 1.293429 1.502777 1.667072 1.932919 1.581031 1.492125 1.388048 1.469122 1.324644 1.666978 1.828197 1.844320 2.219789 1.698727 1.713565 1.851647 1.830206 2.066433 1.946425 2.281515 2.267807 1.998524 1.710366 2.414361 1.992658 1.958995 2.110707 1.940246 2.278943 2.915625 2.735913 1.859730 2.254667 2.389873 2.593816 2.137896 2.909984 2.459295 1.824460 2.587987 2.476091 2.582917 2.667770 2.298418 2.792239 2.424185 2.710364 2.802041 2.623333 2.814620 3.048192 2.620969 2.732961 2.715848 2.624496 2.637810 2.579712 2.648627 2.768186 2.694225 2.909982 3.051823 2.902517 2.791062 3.044150 2.904872 2.968102 2.910474 2.866929 2.937622 2.808656 2.869620 2.775864 2.633752 3.113807 2.761673 2.650111 2.756668 3.082270 3.263547 3.108797 2.985376 2.757552 2.732161 3.536672 3.203835 3.298952 2.837611 2.978862 4.825305 5.127673 5.207558 5.383430 16.517522 16.520170 16.513883 16.577840 16.579549 16.504580 34.858949 34.928364 57.409529 57.408267 57.413322 57.403163 57.395943 57.409224 57.407732 57.402856 57.385333 57.387682 57.387887 57.397334 57.389063 105.854775 105.844038 105.842085 105.842815 561.913749 562.084930 1.716118614847D+03 PT5332.200S Tue May 2 12:55:52 2017 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 Cl O O O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.101630 0.082870 -0.149855 -0.244971 -0.402106 -0.181872 -0.150900 -0.602502 0.412944 0.005679 0.222944 -0.418832 -0.592631 -0.344826 -0.702889 0.588744 -0.480209 -0.338664 0.162060 0.264782 0.246384 0.247719 0.214981 0.245455 0.260304 0.218118 0.216097 0.226807 0.249798 0.247300 0.395642 0.00000 -18.75736 -10.06829 -10.01211 -10.00553 -9.99458 -9.99265 -9.98882 -9.95141 -9.94017 -9.93807 -9.92513 -9.92177 -9.90326 -9.89225 -9.19315 -9.19192 -7.01968 -7.01827 -7.00515 -7.00426 -7.00403 -7.00263 -1.04574 -1.01690 -0.96695 -0.95329 -0.84663 -0.80196 -0.78589 -0.75731 -0.73183 -0.70244 -0.69593 -0.65368 -0.62793 -0.60780 -0.56923 -0.55725 -0.53784 -0.51268 -0.50064 -0.48661 -0.47852 -0.45735 -0.43745 -0.43304 -0.42920 -0.41554 -0.40835 -0.40642 -0.39799 -0.39026 -0.38022 -0.36844 -0.36442 -0.36174 -0.35381 -0.34897 -0.33774 -0.32557 -0.32092 -0.31662 -0.30413 -0.30331 -0.29405 -0.29088 -0.28454 -0.28159 -0.26195 -0.26002 -0.23569 -0.22391 -0.20331 -0.10037 -0.07786 -0.06653 -0.05147 -0.01549 0.00446 0.01140 0.03862 0.06017 0.07251 0.07769 0.08437 0.08915 0.09442 0.11362 0.12124 0.12782 0.14083 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22398 0.97517 1.00910 1.10080 0.90982 1.80159 1.78361 1.80183 0.22687 0.22872 0.22757 0.91488 0.68094 0.90937 0.87898 0.58288 0.94874 0.74385 1.22399 0.97507 1.00939 1.09825 0.91448 1.79445 1.79026 1.80233 0.22766 0.22806 0.22763 0.82167 0.76735 0.91497 0.76111 0.68887 0.95877 1.13255 0.85911 0.97988 0.85759 1.21565 1.18197 0.96665 0.33005 0.29625 0.34849 1.13234 0.85930 0.94939 0.90214 1.02939 1.09403 1.30728 0.23286 0.25337 0.45692 1.13236 0.85940 0.95317 0.89023 1.05405 1.12244 1.26902 0.26969 0.35590 0.51795 1.13258 0.85909 0.98468 0.84954 1.23131 1.13181 1.00178 0.34871 0.27813 0.35904 1.17432 0.81403 0.72378 0.59342 0.87476 0.84711 0.90608 0.03469 0.00571 0.16455 1.17423 0.81415 0.72033 0.67540 0.85657 0.89921 0.93006 0.13077 0.16202 0.24928 1.17442 0.81368 0.75685 0.44786 0.92506 0.91000 0.73721 -0.13808 -0.20931 0.19307 1.17465 0.81366 0.78881 0.35646 0.88658 0.89445 0.67702 0.11713 0.11703 0.17294 1.17429 0.81376 0.74646 0.45936 0.91213 0.90043 0.81874 -0.01249 -0.30466 0.22814 1.17429 0.81427 0.72496 0.62319 0.88131 0.88757 0.88806 0.14486 0.09638 0.16808 1.17424 0.81401 0.73940 0.57288 0.91605 0.92158 0.82465 0.10623 0.22160 0.28403 1.17444 0.81382 0.73453 0.74312 0.91453 0.81200 0.81959 0.07835 -0.04602 0.24077 1.17425 0.81436 0.72381 0.69478 0.91216 0.87513 0.91655 0.21645 0.15271 0.22571 1.17444 0.81392 0.77656 0.26051 0.77189 0.94654 0.81485 -0.00404 -0.26029 0.18779 1.17436 0.81391 0.72723 0.75855 0.86986 0.82785 0.87156 0.04979 0.06319 0.25339 1.17432 0.81415 0.74691 0.64038 0.86739 0.76482 0.98923 0.09401 0.06759 0.17903 1.17465 0.81392 0.80756 0.23265 0.90677 0.80284 0.72007 0.13717 0.06680 0.17498 0.50926 0.24157 0.50838 0.24872 0.51116 0.24749 0.51307 0.28022 0.51075 0.24350 0.51453 0.21929 0.51282 0.26866 0.51055 0.27596 0.51068 0.26420 0.50556 0.23920 0.50557 0.23933 0.46990 0.13476 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 Cl O O O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.051296 0.051843 -0.168195 -0.217032 -0.424207 -0.176678 -0.138448 -0.612021 0.389247 0.001271 0.263848 -0.402994 -0.574676 -0.285126 -0.705899 0.517839 -0.409681 -0.337826 0.162584 0.249163 0.242901 0.241351 0.206713 0.245750 0.266174 0.218520 0.213488 0.225121 0.255239 0.255098 0.395340 0.00000 -6.94691732e-01 3.14338986e+00 7.14272728e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7657 7.9897 0.1816 8.1845 -123.7734 -127.3854 -122.0234 -3.7142 -0.0651 -0.2811 0.6207 -2.9913 2.3707 -3.7142 -0.0651 -0.2811 -122.6424 123.3451 14.7919 -29.1908 180.2379 3.8353 -4.4213 41.7322 3.8736 3.7582 -6768.1943 -2891.6245 -181.6668 -494.6454 -29.5889 -41.4666 18.9188 -18.7467 18.9206 -1683.8466 -1234.8807 -509.3919 -12.9507 -7.4880 -24.4206 0 -1722.4184573 8.435E-9 3.896E-5 0.4614398,-2.2239718,1.762532,-2.7614438,-0.0484369,-0.2089778 C01 [X(C13H12Cl2O4)] -0.6946917 3.1433899 0.0714273 @ -0.000015666 0.000012892 0.000009735 0.000005115 0.000009630 0.000007821 0.000055984 -0.000059530 0.000018332 0.000127357 0.000057590 -0.000020218 0.000018405 0.000071260 -0.000002321 -0.000007229 -0.000004539 0.000033458 0.000011713 -0.000006967 0.000078095 -0.000036823 0.000050043 -0.000061191 0.000027818 -0.000054432 0.000022949 -0.000033874 0.000023882 -0.000052165 0.000002776 0.000102815 0.000025845 -0.000026261 -0.000008380 -0.000020859 -0.000012306 -0.000021132 -0.000036156 -0.000047227 -0.000060246 -0.000008217 0.000014420 0.000014305 0.000000092 -0.000171067 0.000072903 0.000027665 0.000040327 -0.000091423 -0.000005590 0.000036044 -0.000068175 0.000010365 -0.000019385 -0.000059408 -0.000057178 0.000015670 -0.000001567 -0.000009927 0.000005480 0.000003868 0.000008292 0.000008755 -0.000014030 0.000015890 0.000003439 -0.000018553 -0.000011005 0.000013270 0.000000873 0.000004597 -0.000025606 0.000014185 0.000002483 -0.000000288 -0.000000657 0.000002377 0.000003480 -0.000006199 0.000003085 0.000003130 -0.000008418 -0.000014249 0.000000039 0.000027249 0.000013744 0.000014097 0.000027831 0.000007976 -0.000011584 -0.000005668 0.000006277 291.0426999999998 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000033794 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0426999999998 0 1 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28342.inp" -scrdir="/scratch/" chk=000033794-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 000033794 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000159 0.000038 0.031808 0.008748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063180e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.5347207992 230 528 230 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 0 291.0426999999998 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246967 0.000000 3.171769 5.907892 0.000000 5.161627 2.897476 6.645477 0.000000 8.784305 6.275548 9.934540 3.625902 0.000000 7.565876 4.590875 9.395241 2.775313 2.334430 0.000000 4.840997 6.564726 2.487844 6.167922 8.846275 8.895983 0.000000 5.213160 6.127381 3.682217 5.100971 7.434747 7.717883 1.554387 0.000000 4.116162 4.615392 3.594259 3.737721 6.523086 6.456955 2.442127 1.522351 0.000000 3.332541 5.451579 1.257200 5.693923 8.826117 8.468469 1.552086 2.472472 2.377246 0.000000 2.799658 4.118109 2.474587 4.216942 7.462343 6.987897 2.457086 2.429778 1.417771 1.492565 0.000000 5.804676 7.765458 3.018015 7.406924 9.965715 10.109585 1.547014 2.625370 3.717531 2.571583 3.698436 0.000000 4.651947 4.108227 4.875947 2.486094 5.126873 5.114071 3.814422 2.622085 1.404732 3.715219 2.461366 5.039936 0.000000 1.801111 2.806362 3.196723 3.687644 7.235464 6.332281 3.852520 3.764052 2.450696 2.646018 1.416985 5.031980 2.850840 0.000000 7.257538 9.033940 4.450242 8.320453 10.481507 10.928144 2.575205 3.246362 4.655781 3.946256 4.958099 1.542907 5.852274 6.353882 0.000000 4.118691 2.779608 5.271119 1.393367 4.786848 4.168583 4.824528 3.882282 2.429383 4.300752 2.827033 6.080889 1.417105 2.458682 7.068954 0.000000 2.783652 1.799539 4.580709 2.385252 6.002120 4.940807 4.839364 4.328012 2.816573 3.883997 2.442982 6.076587 2.469726 1.407841 7.281839 1.430189 0.000000 6.496991 4.343103 7.589083 1.456225 2.361625 2.493069 6.667877 5.363040 4.268795 6.508384 5.114917 7.848982 2.865426 4.891400 8.539428 2.434294 3.719734 0.000000 7.542907 4.897008 8.974677 2.408729 1.404292 1.239221 8.178365 6.886769 5.763699 7.944377 6.509629 9.361191 4.367431 6.094167 10.057259 3.714189 4.784532 1.523746 0.000000 5.260527 7.044790 2.850820 6.665463 9.271778 9.357956 1.110817 2.191223 3.064048 2.141208 3.063438 2.162466 4.355357 4.376194 2.744300 5.351589 5.359923 7.137228 8.633285 0.000000 5.825162 6.611277 4.269192 5.403989 7.472435 7.910113 2.201899 1.108041 2.168653 3.144490 3.114968 2.655651 2.999122 4.373174 3.124998 4.285597 4.842039 5.524747 7.024561 3.019734 0.000000 6.002009 6.685204 4.503748 5.353254 7.302394 7.822053 2.230036 1.104992 2.186731 3.322734 3.244702 3.273180 2.932266 4.500940 3.455768 4.272215 4.909591 5.402054 6.901832 2.376542 1.775640 0.000000 5.806447 7.613140 3.335687 7.227813 9.746773 9.875358 2.177899 2.823307 3.744938 2.872432 3.762979 1.108666 4.957865 5.001453 2.186092 5.948682 5.965835 7.660807 9.141860 3.079509 2.480853 3.659654 0.000000 5.713019 8.068328 2.644776 8.071963 10.844348 10.820904 2.161174 3.538206 4.424012 2.691849 4.070052 1.106173 5.804512 5.280334 2.186807 6.703397 6.481243 8.653018 10.151760 2.524251 3.698472 4.196351 1.775096 0.000000 5.745463 4.971268 5.762915 2.776787 4.549810 5.024294 4.320152 2.885445 2.170175 4.545261 3.448881 5.442308 1.093571 3.944352 6.005322 2.191688 3.467358 2.561142 4.069247 4.808831 3.056691 2.894292 5.347952 6.332265 0.000000 7.600932 8.998586 5.077182 7.937582 9.780129 10.426630 2.850502 2.950427 4.450586 4.335026 5.060961 2.206488 5.467072 6.466258 1.106492 6.784336 7.210707 7.980594 9.477761 3.095284 2.629404 2.967933 2.567369 3.117242 5.430328 0.000000 7.529874 9.397597 4.644963 8.733543 10.901973 11.349036 2.847953 3.661779 5.053097 4.219497 5.302472 2.196574 6.266315 6.692034 1.106419 7.473143 7.655057 8.961921 10.480082 2.561325 3.816852 3.640888 3.110272 2.541179 6.427515 1.786841 0.000000 7.990512 9.885297 5.088859 9.230886 11.356232 11.824553 3.534272 4.230848 5.600917 4.756608 5.835830 2.196182 6.787404 7.196573 1.104945 7.983957 8.160341 9.444648 10.952707 3.768243 3.936054 4.503615 2.523021 2.538918 6.928918 1.784148 1.786068 0.000000 6.783276 4.902461 7.599131 2.128941 2.592485 3.185139 6.458700 5.119670 4.182679 6.465158 5.158649 7.711488 2.841014 5.118777 8.265092 2.756758 4.089296 1.108208 2.153065 6.779161 5.395237 4.942924 7.661931 8.542925 2.342985 7.667596 8.576469 9.225116 0.000000 6.788017 4.902224 7.595360 2.128682 2.599742 3.179413 6.507113 5.118139 4.190884 6.478281 5.167592 7.525327 2.846781 5.123339 8.154864 2.759658 4.091445 1.108306 2.152608 7.093764 5.059430 5.218353 7.219034 8.394851 2.345378 7.527436 8.684668 8.985550 1.798434 0.000000 9.518820 6.820357 10.835078 4.371796 0.995025 2.434272 9.819238 8.420648 7.474294 9.751298 8.360879 10.945354 6.072266 8.043321 11.475033 5.624107 6.754814 3.247027 1.976901 10.241362 8.457229 8.292041 10.711615 11.813642 5.535217 10.771824 11.895859 12.345697 3.514897 3.519171 0.000000 C13H12Cl2O4 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 0 291.0426999999998 AuxInfo=1/0/N:15,12,8,13,18,7,9,16,19,11,17,14,10,2,1,5,6,3,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClClO1OOO1CCC3C3C3CC3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s9;s1s11;s12;s4s13;s2s14s16;s4;s5s6s18;s7;s8;s8;s12;s12;s13;s15;s15;s15;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4426127 0.1667261 0.1221147 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= 10731 NPrTT= 53734 LenC2= 8866 LenP2D= 27855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.53D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1722.03491356785 -1721.39470216618 0.640211401671 -1721.98046102218 -0.585758855998 -1722.23376541215 -0.253304389972 -1722.39282817740 -0.159062765256 -1722.40756246624 -0.014734288841 -1722.41653292900 -0.008970462758 -1722.41816036730 -0.001627438303 -1722.41832969971 -0.000169332403 -1722.41834705392 -0.000017354213 -1722.41834868238 -0.000001628461 -1722.41845912352 -0.000110441135 -1722.41845917782 -0.000000054308 -1722.41845910242 0.000000075399 -1722.41845947760 -0.000000375170 -1722.41845950092 -0.000000023325 -1722.41845950410 -0.000000003179 -1722.41845950431 -0.000000000210 -1722.41845950434 -0.000000000027 -1722.41845950437 -0.000000000036 -1722.41845950 20 1.716118631981e+03 -7.311724907867e+03 2.247653095583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035395. 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= 26565 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= 1.24D-14 1.04D-09 XBig12= 5.35D+02 1.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 2.57D+02 3.64D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 1.02D+00 1.24D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 1.59D-03 3.74D-03. 73 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 5.44D-07 5.77D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 5.71D-11 6.28D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 7.24D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.054 -4.683 201.141 -2.246 3.269 87.382 442.115 13.587 406.209 -8.204 10.891 141.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2018.800S Tue May 2 13:04:37 2017 -100.71442 -100.71311 -18.83695 -18.83452 -18.79615 -18.75736 -10.06829 -10.01211 -10.00553 -9.99458 -9.99265 -9.98882 -9.95142 -9.94017 -9.93807 -9.92513 -9.92177 -9.90326 -9.89225 -9.19315 -9.19192 -7.01968 -7.01827 -7.00515 -7.00426 -7.00403 -7.00263 -1.04574 -1.01690 -0.96695 -0.95329 -0.84663 -0.80196 -0.78589 -0.75731 -0.73183 -0.70244 -0.69593 -0.65368 -0.62793 -0.60780 -0.56923 -0.55725 -0.53784 -0.51268 -0.50064 -0.48661 -0.47852 -0.45735 -0.43745 -0.43304 -0.42920 -0.41554 -0.40835 -0.40642 -0.39799 -0.39026 -0.38022 -0.36844 -0.36442 -0.36174 -0.35381 -0.34897 -0.33774 -0.32557 -0.32092 -0.31662 -0.30413 -0.30331 -0.29405 -0.29088 -0.28454 -0.28159 -0.26195 -0.26002 -0.23569 -0.22391 -0.20331 -0.10037 -0.07786 -0.06653 -0.05147 -0.01549 0.00446 0.01140 0.03862 0.06017 0.07251 0.07769 0.08437 0.08915 0.09442 0.11362 0.12124 0.12782 0.14084 0.14376 0.15081 0.15484 0.16611 0.17330 0.17552 0.18181 0.19853 0.20689 0.21063 0.21345 0.21899 0.22978 0.23284 0.24698 0.25087 0.25461 0.25954 0.26938 0.28004 0.28525 0.29108 0.29441 0.30498 0.31599 0.31937 0.33075 0.33472 0.34075 0.34280 0.35318 0.35944 0.36355 0.37225 0.37821 0.38434 0.40163 0.40801 0.42473 0.42732 0.44077 0.46025 0.46477 0.47078 0.48011 0.48729 0.50041 0.51644 0.52498 0.53497 0.53972 0.55141 0.57763 0.58093 0.59180 0.60587 0.60924 0.61930 0.63297 0.65014 0.66799 0.67503 0.68890 0.71463 0.72166 0.73747 0.75092 0.75279 0.77693 0.78128 0.79169 0.81939 0.84300 0.84960 0.85179 0.87520 0.89523 0.90268 0.91874 0.93152 0.94149 0.97682 1.00134 1.01362 1.01898 1.02685 1.04286 1.05151 1.07940 1.09308 1.10154 1.11641 1.13689 1.15699 1.16090 1.17458 1.18360 1.19485 1.23588 1.28896 1.36486 1.39288 1.49801 1.55108 1.63513 1.70553 1.77740 5.85613 5.86278 5.88992 5.89393 5.91717 5.96789 8.78994 8.93254 22.25416 22.36506 22.49701 22.52786 22.54093 22.55896 22.59140 22.60538 22.65923 22.66786 22.68905 22.70958 22.78836 41.42114 41.48785 41.52703 41.55658 217.69243 217.84948 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 Cl O O O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.051288 0.051829 -0.168193 -0.217032 -0.424204 -0.176679 -0.138396 -0.612014 0.389198 0.001235 0.263865 -0.402993 -0.574693 -0.285074 -0.705915 0.517834 -0.409654 -0.337829 0.162585 0.249147 0.242897 0.241346 0.206710 0.245752 0.266174 0.218523 0.213492 0.225124 0.255237 0.255100 0.395340 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 Cl Cl O O O O C C C C C C C C C C C C C 0.051288 0.051829 -0.168193 -0.217032 -0.028865 -0.176679 0.110751 -0.127770 0.389198 0.001235 0.263865 0.049468 -0.308520 -0.285074 -0.048775 0.517834 -0.409654 0.172508 0.162585 0.00000 -6.70295041e-01 -3.14683199e+00 -1.30108217e-01 2.54054256e+02 -4.68287904e+00 2.01141377e+02 -2.24568564e+00 3.26925038e+00 8.73819909e+01 -5.3116 -3.0059 -0.0015 -0.0007 0.0022 3.8422 21.4229 28.9653 33.7557 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 21.3927 28.8967 33.7426 61.9633 67.8431 86.2362 92.9281 128.1499 140.6897 171.7508 191.5796 193.4648 200.4085 223.3051 234.6231 250.5144 287.1972 319.0398 332.6739 374.1549 392.7838 424.2222 482.2872 512.8886 533.0390 543.3541 575.7202 590.6002 605.0115 628.5092 630.4207 676.4480 699.9723 748.0479 774.9264 806.9976 834.8284 849.3491 878.9277 880.8387 939.1403 956.9181 980.9055 1004.8943 1033.0302 1033.7379 1058.0121 1069.8692 1104.6080 1134.1729 1140.6517 1174.6403 1201.4977 1206.5774 1221.9942 1249.2389 1255.0831 1273.4322 1287.9172 1305.3996 1332.6095 1366.2169 1384.0369 1391.9998 1398.9740 1431.6886 1450.5074 1457.1597 1473.1996 1478.4236 1484.9038 1561.6191 1591.8683 1635.1247 1710.6995 2966.4432 2973.6871 2974.4965 2984.3777 2985.0193 3035.2899 3039.3964 3046.1379 3070.7632 3075.3824 3158.2496 3529.3220 11.4867 4.1114 8.3134 6.5694 9.8226 3.9637 3.2507 2.7012 3.2655 5.6485 8.6849 4.5571 19.6467 1.3741 9.4319 3.4630 4.7690 10.7483 5.7482 3.4590 6.6547 5.0689 5.7145 1.8057 4.3027 4.3124 5.6212 5.3673 7.3234 1.5491 4.3013 7.1527 6.8090 4.0139 1.3993 3.3715 3.5255 1.8995 3.6814 3.7080 1.5082 5.4896 1.9487 1.8702 3.6081 4.3236 2.0483 4.0159 1.8524 2.1724 5.5026 1.3853 1.5005 1.0769 1.3953 1.3426 1.5926 2.0075 3.2481 1.5167 1.5082 2.4255 5.7353 1.2220 3.8764 2.3831 1.0879 1.3520 1.0610 1.0457 1.0700 8.4535 8.1836 12.1203 9.5033 1.0795 1.0362 1.0551 1.0654 1.0629 1.1045 1.0987 1.0987 1.1006 1.0992 1.0913 1.0644 0.0031 0.0020 0.0056 0.0149 0.0266 0.0174 0.0165 0.0261 0.0381 0.0982 0.1878 0.1005 0.4649 0.0404 0.3059 0.1280 0.2318 0.6446 0.3748 0.2853 0.6049 0.5375 0.7831 0.2799 0.7203 0.7501 1.0978 1.1030 1.5794 0.3605 1.0072 1.9284 1.9656 1.3234 0.4951 1.2937 1.4477 0.8074 1.6756 1.6950 0.7837 2.9617 1.1047 1.1127 2.2686 2.7222 1.3509 2.7083 1.3317 1.6465 4.2182 1.1262 1.2762 0.9237 1.2276 1.2345 1.4781 1.9180 3.1744 1.5228 1.5780 2.6674 6.4729 1.3951 4.4699 2.8780 1.3486 1.6914 1.3567 1.3466 1.3901 12.1461 12.2182 19.0927 16.3860 5.5968 5.3986 5.5003 5.5909 5.5798 5.9952 5.9798 6.0065 6.1149 6.1251 6.4134 7.8116 0.8637 0.0135 0.3241 0.6967 2.4210 0.2483 0.3193 6.8808 3.8678 0.2519 1.3466 0.5992 0.2686 0.1521 0.6057 0.1214 5.6504 0.8420 1.0496 0.7297 2.7937 16.5678 12.9967 45.5168 5.5587 0.1230 28.1568 5.4030 13.6620 129.3083 25.4373 1.0046 30.1700 10.3326 6.9613 2.1127 14.3933 27.1235 8.9080 12.6277 15.9220 73.6766 17.5673 0.1607 256.2260 226.4317 1.5263 0.8879 4.3784 59.7297 116.6124 8.7617 13.0162 0.9725 0.4475 53.1918 88.3605 76.0771 157.9094 23.3136 10.8675 0.5883 51.3854 18.7652 86.3333 59.7391 18.1619 17.0823 3.0128 10.2567 12.8427 52.2741 401.1352 117.9719 197.6273 3.8100 31.2597 38.1712 24.0731 22.3979 11.9835 1.4500 13.5267 62.7077 46.4679 9.9403 45.2203 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.43 0.03 -0.03 0.67 0.01 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 0.01 0.10 0.00 0.00 -0.07 0.00 0.00 -0.04 -0.02 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 0.01 -0.01 0.11 0.08 -0.01 0.05 -0.04 -0.04 -0.07 0.03 0.03 -0.09 -0.12 0.01 0.08 -0.04 0.01 0.15 0.00 0.00 -0.09 -0.03 0.00 0.10 0.05 0.00 0.18 -0.07 0.01 0.21 -0.08 0.04 -0.11 0.08 -0.04 -0.12 0.00 0.01 -0.25 -0.01 0.00 -0.07 -0.01 0.00 -0.04 0.00 -0.01 0.02 -0.01 0.00 0.08 -0.02 0.02 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.03 0.00 -0.01 0.21 0.00 -0.01 0.15 -0.01 -0.01 0.04 -0.01 -0.01 0.08 0.11 0.01 -0.14 0.00 -0.01 0.16 -0.01 0.00 0.03 0.06 0.00 -0.20 -0.01 0.00 0.10 -0.01 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