Gaussian 09 GINC-KIMIK2028 CBGUSER 000179128 EM64L-G09RevD.01 8-Oct-2017 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 219.60219999999993 0 1 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26102.inp" -scrdir="/scratch/" chk=000179128.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 000179128 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 35 16 12 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 5 6 4 5 8 17 6 7 18 6 19 9 10 9 11 12 15 16 13 20 14 21 14 22 23 24 25 26 27 28 29 1.7518 1.1896 1.5767 1.553 1.4988 1.1005 1.5354 1.514 1.1001 1.5476 1.1043 1.4758 1.349 1.4281 1.3846 1.3902 1.4989 1.4919 1.4068 1.0875 1.4055 1.0926 1.3933 1.0881 1.089 1.0969 1.0985 1.1048 1.0992 1.1011 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 4 4 4 5 5 8 3 3 3 6 6 7 1 1 1 3 3 6 2 2 4 4 4 9 3 3 9 7 7 8 7 7 15 8 8 13 9 9 14 11 11 14 12 12 13 10 10 10 24 24 25 10 10 10 27 27 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 17 8 17 17 6 7 18 7 18 18 3 6 19 6 19 19 4 5 5 9 10 10 9 11 11 8 12 12 15 16 16 13 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 90.1441 104.1652 116.2367 117.1191 113.8076 113.065 88.747 107.2328 116.3763 114.6269 114.588 112.9657 114.8044 112.3606 109.433 89.176 115.15 114.8103 134.7427 133.3447 91.8965 106.7929 122.4094 130.7859 110.8254 127.6246 121.5431 110.9191 130.0886 118.9908 120.5317 124.8625 114.6007 118.6538 120.9833 120.3603 119.5307 120.6226 119.8467 120.3734 119.4747 120.1517 120.9052 119.2044 119.8901 112.9776 111.4985 111.3441 107.0846 106.4148 107.179 111.4605 110.4971 113.5351 107.3023 106.7983 106.9279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 5 5 17 17 3 3 7 7 18 18 3 3 6 6 18 18 1 1 3 3 19 19 4 4 10 10 4 4 9 9 3 3 11 11 3 3 9 9 7 7 8 8 7 7 7 16 16 16 7 7 7 15 15 15 8 8 20 20 9 9 21 21 11 11 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 6 7 18 6 7 18 6 7 18 1 6 19 1 6 19 1 6 19 9 11 9 11 9 11 2 5 2 5 2 5 9 10 9 10 9 10 2 4 2 4 2 4 8 12 8 12 15 16 15 16 7 12 7 12 13 20 13 20 14 21 14 21 24 25 26 24 25 26 27 28 29 27 28 29 14 22 14 22 13 23 13 23 12 23 12 23 1.4375 116.8805 -115.5442 -116.647 -1.204 126.3714 118.2629 -126.2941 1.2812 -115.7876 -1.4259 115.7585 -9.752 104.6097 -138.2059 125.2451 -120.3932 -3.2087 -0.3913 -179.4347 -97.9867 82.9699 126.696 -52.3474 179.9335 -1.4432 71.5153 -109.8614 -61.4676 117.1557 2.3063 -176.5683 99.0254 -79.8492 -127.2349 53.8906 -63.2793 118.0653 -179.8795 1.4651 62.6299 -116.0255 -2.6427 177.8123 176.1023 -3.4427 1.1971 -179.6712 -177.3798 1.7519 1.9209 -178.4771 -178.9681 0.634 178.5293 -2.0587 -0.4216 178.9903 179.1645 -0.7461 -0.3496 179.7398 172.2977 -67.0403 52.6122 -6.9188 113.7432 -126.6043 132.8838 -107.8987 12.2249 -47.9387 71.2787 -168.5976 -0.0659 179.8008 -179.4816 0.3851 -0.1258 -179.9215 179.7855 -0.0101 0.3425 -179.8633 -179.5233 0.2709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7453 LenP2D= 25038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00211 0.00353 0.00826 0.01046 0.01411 0.01452 0.01612 0.01807 0.02056 0.02102 0.02107 0.02123 0.02163 0.02188 0.02364 0.03659 0.03828 0.03965 0.04834 0.05504 0.05975 0.06082 0.06677 0.07009 0.07205 0.07322 0.07682 0.08585 0.09569 0.10947 0.15408 0.15869 0.15988 0.15999 0.16003 0.16025 0.16053 0.16076 0.16105 0.16231 0.17558 0.18845 0.21971 0.22266 0.23105 0.24373 0.24548 0.24691 0.25213 0.26316 0.26647 0.26954 0.28745 0.29918 0.31400 0.32448 0.32976 0.33203 0.33368 0.33577 0.33594 0.33699 0.33760 0.33850 0.34066 0.34257 0.34692 0.34933 0.34990 0.35080 0.35337 0.37519 0.41464 0.43695 0.45718 0.46472 0.48043 0.58211 0.60615 0.98728 RFO step: Lambda=-5.59191786D-07. 1 2 3 0.00183946 0.00000190 0.00000000 0.00000236 0.00000198 0.00000198 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 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 A57 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 D81 D82 D83 D84 D85 D86 3.52625 2.33856 2.98491 2.97960 2.86166 2.08227 2.95606 2.90127 2.08329 2.92883 2.08777 2.80878 2.59487 2.70225 2.65629 2.68570 2.86710 2.87674 2.67441 2.06945 2.67072 2.06198 2.67437 2.07001 2.07105 2.09419 2.09501 2.08005 2.08551 2.09353 2.08966 1.56639 1.80899 2.05105 2.06895 1.96125 1.97101 1.54214 1.87354 2.03318 2.00820 1.96963 1.99234 2.09790 2.05707 1.83766 1.55282 1.96654 1.94626 2.34338 2.34458 1.59350 1.85826 2.15394 2.27075 1.94533 2.21420 2.12356 1.93219 2.28153 2.06942 2.13491 2.15068 1.99751 2.08017 2.10189 2.10108 2.08897 2.11757 2.07663 2.09190 2.09652 2.09474 2.11222 2.08374 2.08722 1.91764 1.93245 1.98336 1.85979 1.86558 1.89986 1.92942 1.94772 1.95482 1.87183 1.88050 1.87596 0.16605 2.18688 -1.83797 -1.91756 0.10327 2.36161 2.17786 -2.08449 0.17384 -2.29737 -0.16756 1.80383 -0.45712 1.67269 -2.63910 1.89396 -2.25942 -0.28803 -0.06904 3.08654 -1.76708 1.38849 2.16916 -0.95845 2.91392 -0.16899 1.02177 -2.06114 -1.30670 1.89357 -0.10197 3.06095 1.58198 -1.53828 -2.38329 0.77963 -0.74892 2.33392 -2.91359 0.16926 1.37926 -1.82108 0.06112 -3.06935 -3.10375 0.04897 0.03985 -3.11644 -3.07500 0.05190 0.00689 3.13888 3.13534 -0.01586 3.13205 -0.01960 0.00575 3.13728 -3.13881 0.01022 0.01464 -3.11952 2.10017 -2.13341 0.01105 -1.02792 1.02169 -3.11704 2.99933 -1.20220 0.90202 -0.15591 1.92575 -2.25322 0.00555 3.13952 -3.12599 0.00798 -0.00376 3.14036 3.13057 -0.00849 -0.00657 3.13249 -3.14054 -0.00149 -0.00005 0.00010 -0.00006 0.00003 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00000 0.00001 0.00003 -0.00011 0.00001 0.00001 0.00003 0.00005 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00007 0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00022 0.00018 0.00001 -0.00002 0.00002 -0.00005 0.00008 -0.00003 -0.00026 0.00013 0.00013 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00011 -0.00006 0.00000 0.00000 0.00013 -0.00026 0.00009 0.00013 0.00002 0.00009 0.00012 0.00003 -0.00001 0.00000 0.00003 -0.00015 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00009 -0.00003 0.00013 -0.00005 -0.00002 0.00004 0.00010 -0.00007 0.00003 -0.00008 -0.00001 0.00004 -0.00009 0.00008 -0.00003 -0.00001 -0.00032 0.00029 0.00006 0.00007 0.00044 -0.00003 -0.00026 -0.00043 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0.00026 0.00020 0.00024 3.52532 2.33861 2.98480 2.97972 2.86172 2.08224 2.95633 2.90080 2.08329 2.92880 2.08785 2.80880 2.59485 2.70228 2.65631 2.68571 2.86723 2.87664 2.67440 2.06945 2.67070 2.06200 2.67438 2.07000 2.07106 2.09407 2.09490 2.08027 2.08551 2.09347 2.08956 1.56630 1.80874 2.05125 2.06899 1.96142 1.97094 1.54208 1.87381 2.03297 2.00726 1.96939 1.99323 2.09845 2.05803 1.83809 1.55279 1.96540 1.94521 2.34332 2.34476 1.59332 1.85826 2.15360 2.27105 1.94544 2.21409 2.12357 1.93206 2.28171 2.06936 2.13410 2.15089 1.99810 2.08022 2.10185 2.10107 2.08902 2.11768 2.07646 2.09185 2.09654 2.09477 2.11224 2.08368 2.08727 1.91795 1.93273 1.98284 1.86042 1.86569 1.89909 1.92932 1.94754 1.95515 1.87196 1.88021 1.87606 0.16709 2.18695 -1.83658 -1.91649 0.10337 2.36302 2.17910 -2.08422 0.17543 -2.29977 -0.16864 1.80142 -0.45987 1.67127 -2.64186 1.89134 -2.26071 -0.29065 -0.06960 3.08650 -1.76739 1.38871 2.16861 -0.95848 2.91190 -0.17007 1.01958 -2.06238 -1.30901 1.89220 -0.10160 3.06293 1.58208 -1.53657 -2.38360 0.78094 -0.74594 2.33595 -2.91157 0.17032 1.38270 -1.81860 0.06036 -3.07011 -3.10628 0.04644 0.03894 -3.11811 -3.07388 0.05226 0.00775 3.13974 3.13570 -0.01549 3.13136 -0.02016 0.00562 3.13729 -3.13913 0.00950 0.01431 -3.12025 2.10110 -2.13134 0.01196 -1.02629 1.02446 -3.11542 2.99964 -1.20189 0.90255 -0.15631 1.92534 -2.25340 0.00538 3.13936 -3.12629 0.00769 -0.00372 3.14036 3.13100 -0.00810 -0.00635 3.13274 -3.14034 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000040 0.008062 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016289e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 5 6 4 5 8 17 6 7 18 6 19 9 10 9 11 12 15 16 13 20 14 21 14 22 23 24 25 26 27 28 29 1.866 1.2375 1.5795 1.5767 1.5143 1.1019 1.5643 1.5353 1.1024 1.5499 1.1048 1.4863 1.3731 1.43 1.4056 1.4212 1.5172 1.5223 1.4152 1.0951 1.4133 1.0912 1.4152 1.0954 1.096 1.1082 1.1086 1.1007 1.1036 1.1078 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 8 3 3 3 6 6 7 1 1 1 3 3 6 2 2 4 4 4 9 3 3 9 7 7 8 7 7 15 8 8 13 9 9 14 11 11 14 12 12 13 10 10 10 24 24 25 10 10 10 27 27 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 17 8 17 17 6 7 18 7 18 18 3 6 19 6 19 19 4 5 5 9 10 10 9 11 11 8 12 12 15 16 16 13 20 20 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 89.7478 103.6478 117.5166 118.5424 112.3711 112.9306 88.3579 107.3457 116.4924 115.0614 112.8515 114.1529 120.2008 117.8612 105.2899 88.9699 112.6746 111.5122 134.2661 134.3345 91.3006 106.4703 123.4119 130.1041 111.4593 126.8645 121.6712 110.7061 130.7219 118.5691 122.3215 123.225 114.4487 119.185 120.4295 120.3829 119.6892 121.3276 118.9819 119.8573 120.1217 120.0196 121.0214 119.3893 119.5892 109.8727 110.721 113.6379 106.5579 106.8898 108.8538 110.5476 111.5963 112.0028 107.2478 107.745 107.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D80 D81 D82 D83 D84 D85 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 5 5 17 17 3 3 7 7 18 18 3 3 6 6 18 18 1 1 3 3 19 19 4 4 10 10 4 4 9 9 3 3 11 11 3 3 9 9 7 7 8 8 7 7 7 16 16 16 7 7 7 15 15 15 8 8 20 20 9 9 21 21 11 11 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 6 7 18 6 7 18 6 7 18 1 6 19 1 6 19 1 6 19 9 11 9 11 9 11 2 5 2 5 2 5 9 10 9 10 9 10 2 4 2 4 2 4 8 12 8 12 15 16 15 16 7 12 7 12 13 20 13 20 14 21 14 21 24 25 26 24 25 26 27 28 29 27 28 29 14 22 14 22 13 23 13 23 12 23 12 9.5137 125.299 -105.3081 -109.8681 5.9171 135.3101 124.7823 -119.4325 9.9605 -131.6296 -9.6006 103.352 -26.191 95.8379 -151.2095 108.5158 -129.4552 -16.5026 -3.9554 176.8457 -101.2465 79.5546 124.2835 -54.9154 166.9552 -9.6827 58.543 -118.0948 -74.8684 108.4938 -5.8425 175.3796 90.6408 -88.1372 -136.5524 44.6696 -42.9099 133.724 -166.9363 9.6976 79.0258 -104.3403 3.5018 -175.8606 -177.8319 2.8057 2.2834 -178.5588 -176.1843 2.9734 0.3946 179.8444 179.6415 -0.9087 179.4532 -1.1231 0.3293 179.753 -179.8404 0.5856 0.8387 -178.7353 120.3307 -122.2356 0.6329 -58.8953 58.5384 -178.5931 171.8487 -68.8807 51.6818 -8.9332 110.3374 -129.1001 0.318 179.8811 -179.106 0.4571 -0.2156 179.9297 179.3685 -0.4863 -0.3762 179.4783 -179.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361110 0.000000 2.786203 3.366060 0.000000 3.528248 2.518766 1.576704 0.000000 1.751776 2.517462 1.552950 2.215845 0.000000 2.743474 1.189596 2.176618 1.535431 1.547624 0.000000 4.009553 3.300421 2.488455 1.513954 3.263502 2.566503 0.000000 2.992348 4.292865 1.498780 2.426714 2.603837 3.180715 2.392204 0.000000 3.727018 4.270753 2.409952 2.400227 3.401918 3.349672 1.475804 1.428135 0.000000 5.045802 3.643089 3.781661 2.510207 4.367733 3.310729 1.349013 3.709585 2.568824 0.000000 3.389007 5.488754 2.587932 3.787511 3.472281 4.390519 3.704745 1.384635 2.454740 4.967814 0.000000 4.618827 5.478569 3.713373 3.768356 4.654727 4.652481 2.598712 2.428362 1.390248 3.253182 2.826564 0.000000 4.353688 6.470594 3.835240 4.770549 4.711307 5.448920 4.266610 2.400925 2.806406 5.339142 1.406809 2.434834 0.000000 4.878264 6.463448 4.262635 4.758667 5.186861 5.551748 3.838338 2.775308 2.415448 4.639018 2.429548 1.405491 1.393328 0.000000 5.700419 3.347788 4.461975 2.922054 4.788526 3.405172 2.474062 4.816348 3.905187 1.498900 6.163385 4.737747 6.710101 6.108705 0.000000 6.009994 4.940723 4.992613 3.916716 5.629162 4.679277 2.519186 4.546820 3.167825 1.491871 5.596557 3.207049 5.598578 4.576449 2.516779 0.000000 3.585347 4.133263 1.100521 2.287211 2.236644 2.980839 3.326260 2.179428 3.219407 4.578147 2.928005 4.440590 4.243011 4.843074 5.153284 5.806058 0.000000 4.513429 2.986485 2.288511 1.100067 2.997498 2.230092 2.191313 3.270683 3.220051 2.841121 4.585009 4.529061 5.581220 5.553855 2.859170 4.278230 2.552040 0.000000 2.361267 2.991809 2.255870 2.993479 1.104348 2.247013 4.245796 3.476636 4.422807 5.320014 4.168418 5.686175 5.499698 6.130661 5.564459 6.648433 2.467180 3.501221 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2.26614 -1.34950 3.14234 0.84495 0.33919 0.06387 0.00648 -0.00999 -0.01743 0.01816 -0.06097 0.00573 -0.01722 0.07528 -0.05761 -0.07793 -0.00324 -0.12792 0.12103 0.02001 -0.01035 -0.03490 -0.14924 0.07390 0.00851 0.00333 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97408 1.01108 1.08628 0.92740 1.79790 1.80265 1.78813 0.22752 0.22715 0.22819 0.86402 0.92415 0.74145 0.83738 0.93005 0.62358 1.13247 0.85916 0.98166 0.82052 1.08648 1.26426 1.05406 0.21979 0.39851 0.28684 1.17428 0.81395 0.71969 0.61385 0.86954 0.86284 0.90753 0.06810 0.06416 0.20342 1.17430 0.81388 0.72484 0.66783 0.87384 0.88070 0.89395 0.11794 0.10407 0.20986 1.17442 0.81380 0.72945 0.78453 0.85915 0.94288 0.80440 0.12010 0.26898 0.09560 1.17466 0.81366 0.79668 0.31203 0.82850 0.86850 0.76288 0.05749 0.08373 0.12162 1.17432 0.81377 0.74943 0.39460 0.89158 0.88263 0.84209 -0.06987 -0.03692 0.10597 1.17434 0.81375 0.75416 0.39913 0.92036 0.88912 0.79861 -0.08101 -0.08972 0.11951 1.17436 0.81367 0.75689 0.44876 0.90935 0.90297 0.80071 -0.00775 -0.09948 0.15991 1.17437 0.81390 0.75030 0.38565 0.90354 0.89147 0.78420 -0.05852 -0.03317 0.17017 1.17434 0.81399 0.75149 0.54971 0.92317 0.92336 0.79209 0.04597 0.21749 0.23422 1.17433 0.81394 0.75096 0.52896 0.91964 0.92101 0.79628 0.02655 0.17476 0.21964 1.17438 0.81413 0.75508 0.51626 0.93567 0.90108 0.78574 0.14110 0.01500 0.20186 1.17438 0.81407 0.75374 0.53107 0.92665 0.90875 0.78575 0.10179 0.06694 0.22242 1.17416 0.81423 0.72249 0.73610 0.88036 0.94768 0.92264 0.15084 0.25278 0.22282 1.17416 0.81423 0.72427 0.72285 0.93456 0.89576 0.91687 0.23264 0.18343 0.22097 0.51555 0.20620 0.51192 0.20593 0.50805 0.16824 0.52000 0.22737 0.52189 0.27506 0.51951 0.24955 0.51929 0.25123 0.51381 0.25329 0.51036 0.26483 0.50518 0.21116 0.51122 0.25387 0.50829 0.24801 0.51883 0.25841 0.9160 -1.3309 2.5082 2.9836 -100.3519 -93.2857 -101.2145 4.2522 -6.0530 9.6581 -2.0678 4.9983 -2.9305 4.2522 -6.0530 9.6581 55.1116 -38.6682 21.6824 0.1188 -24.3967 12.4399 -5.0997 -8.2801 14.6891 -1.5863 -2234.9482 -1994.6939 -415.9160 -4.3949 -56.9879 -61.3286 74.6096 -4.3740 21.0703 -695.0433 -469.3405 -413.8853 43.2668 -13.2047 -12.7477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488365 0.000000 2.988001 3.417911 0.000000 3.843516 2.584719 1.579544 0.000000 1.866014 2.571823 1.576736 2.226910 0.000000 2.930395 1.237511 2.190965 1.564281 1.549868 0.000000 4.575027 3.302968 2.509590 1.535284 3.380269 2.615085 0.000000 3.318307 4.191628 1.514323 2.432468 2.657251 3.123179 2.399376 0.000000 4.234619 4.142189 2.433595 2.420798 3.492486 3.308394 1.486343 1.429967 0.000000 5.740597 3.758745 3.829170 2.562102 4.550227 3.455776 1.373145 3.738207 2.593113 0.000000 3.559003 5.352030 2.612091 3.810837 3.506657 4.318741 3.734401 1.405647 2.476158 5.016461 0.000000 5.137841 5.293834 3.762605 3.821890 4.758470 4.604768 2.642965 2.451202 1.421209 3.298594 2.848181 0.000000 4.603306 6.281624 3.874754 4.814664 4.767353 5.371936 4.316297 2.432871 2.846628 5.403079 1.415239 2.462058 0.000000 5.284321 6.247010 4.310707 4.809521 5.269939 5.478759 3.885343 2.805237 2.450892 4.691743 2.449479 1.413283 1.415213 0.000000 6.398412 3.666069 4.567458 3.030188 5.020915 3.669166 2.532829 4.893690 3.964352 1.517202 6.259072 4.804706 6.810088 6.186617 0.000000 6.792861 5.042298 5.035411 3.980678 5.841534 4.830312 2.548267 4.553749 3.168291 1.522307 5.612593 3.202925 5.620481 4.578987 2.555611 0.000000 3.646349 4.285675 1.101888 2.305936 2.241153 3.052941 3.315709 2.192616 3.226060 4.572434 2.957959 4.478835 4.283159 4.888101 5.214502 5.779145 0.000000 4.710798 3.083038 2.294311 1.102431 2.922780 2.236457 2.226553 3.331918 3.304960 2.864787 4.673329 4.668757 5.708561 5.697932 2.890846 4.338547 2.586037 0.000000 2.406216 3.073272 2.247161 2.874114 1.104800 2.208727 4.247005 3.552165 4.476907 5.356645 4.296037 5.782963 5.642236 6.258950 5.619162 6.736504 2.439618 3.226195 0.000000 3.409729 5.753985 2.881274 4.333517 3.546959 4.682161 4.573871 2.175861 3.467140 5.912077 1.095106 3.943237 2.184010 3.444728 7.045924 6.631294 2.952582 5.114197 4.117532 0.000000 6.001113 5.684053 4.629508 4.377695 5.574389 5.166331 2.964604 3.453694 2.196135 3.148439 3.938918 1.091150 3.439922 2.163881 4.638902 2.563442 5.375091 5.136258 6.610743 5.033928 0.000000 5.180122 7.239358 4.783526 5.848294 5.582842 6.334127 5.410445 3.428381 3.941990 6.491851 2.181458 3.450872 1.095400 2.180338 7.905107 6.644928 5.077757 6.729694 6.386212 2.518845 4.336055 0.000000 6.226044 7.188695 5.405876 5.843771 6.334298 6.496641 4.800500 3.901170 3.441411 5.428438 3.440161 2.172256 2.176155 1.095954 6.942314 5.037873 5.969266 6.717054 7.335353 4.347989 2.479825 2.504399 0.000000 6.727390 3.733858 5.317254 3.797055 5.540708 4.070481 3.249769 5.579798 4.587697 2.161735 6.911268 5.288206 7.383864 6.675702 1.108198 2.807987 6.075183 3.796520 6.172624 7.722628 4.996758 8.468099 7.357525 0.000000 7.386447 4.712205 5.291805 3.797984 5.913515 4.641560 3.270185 5.602289 4.637398 2.172836 6.944726 5.378180 7.445770 6.763238 1.108629 2.818644 5.789012 3.432333 6.442050 7.742879 5.116127 8.532528 7.462710 1.776912 0.000000 5.949058 3.062350 4.157126 2.581540 4.427424 3.058523 2.697031 4.814377 4.178820 2.202877 6.218398 5.258527 6.978123 6.565156 1.100713 3.525901 4.727095 2.220939 4.860093 6.868698 5.297882 8.065404 7.429891 1.774390 1.797027 0.000000 7.723313 5.601576 5.940008 4.729309 6.688477 5.538049 3.438585 5.594704 4.238821 2.171332 6.695229 4.290004 6.715269 5.647142 2.568063 1.103602 6.641749 4.902032 7.519490 7.699974 3.574523 7.732715 6.037950 2.611690 2.506475 3.658919 0.000000 6.626019 5.063586 5.326110 4.402879 5.961397 4.978977 2.953539 4.676822 3.278943 2.187741 5.606317 3.041148 5.461746 4.329360 3.240517 1.107847 6.195109 4.963715 6.943309 6.651916 2.266554 6.437110 4.672384 3.203642 3.710767 4.152135 1.780531 0.000000 7.136615 5.805493 5.148551 4.325076 6.190583 5.394531 2.853215 4.475408 3.101395 2.191249 5.380101 2.869888 5.237229 4.133884 3.364780 1.105802 5.766432 4.666180 7.086154 6.421717 2.174834 6.208608 4.502096 3.814463 3.435932 4.260716 1.784551 1.785011 0.000000 0.5685108 0.4824410 0.2947516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7403 LenP2D= 24813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.26D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.32608264309 -1075.36943703677 -0.043354393683 -1075.51827312652 -0.148836089752 -1074.94897860380 0.569294522719 -1075.55222409610 -0.603245492292 -1075.60828860079 -0.056064504692 -1075.60837052429 -0.000081923504 -1075.60846359486 -0.000093070572 -1075.60846964296 -0.000006048098 -1075.60866146794 -0.000191824979 -1075.60866162635 -0.000000158409 -1075.60866190612 -0.000000279769 -1075.60866222056 -0.000000314437 -1075.60866223405 -0.000000013490 -1075.60866223553 -0.000000001481 -1075.60866223562 -0.000000000093 -1075.60866223563 -0.000000000012 -1075.60866223565 -0.000000000019 -1075.60866224 18 1.072211004276e+03 -4.905648223743e+03 1.567787623337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60384265e-01 -5.23631669e-01 9.86817412e-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 17 8 6 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 1 0.022092611 0.018662220 -0.044544951 -0.070269905 0.000864422 -0.046833142 -0.002544960 -0.006810973 0.010576063 0.000267239 0.001759145 0.010963731 -0.016525775 0.002661968 0.025833757 0.055702320 0.004707010 0.046797905 0.014726958 0.007124805 0.004133257 -0.009391046 -0.008828618 0.003915851 -0.010449196 0.009674617 0.004814482 -0.006960733 -0.011963750 -0.003347667 0.007402368 0.004107479 0.001096789 0.010760999 -0.013397615 -0.008178398 0.009437477 0.010282102 0.002035726 0.001467749 -0.011857523 -0.004626664 -0.013365870 0.006613410 -0.003153936 0.013315717 -0.009070876 -0.003545359 -0.000327150 0.001960300 0.000091943 -0.003860403 -0.000401999 0.001304727 -0.001144531 -0.001285578 -0.000710030 0.001231439 0.004659966 0.001998622 0.006905658 0.003828257 -0.000469330 0.005121165 0.001066597 -0.000538866 0.003640896 -0.002591867 -0.001562096 0.000609373 -0.005095908 -0.001630182 -0.002054979 0.000309233 0.007090521 -0.000744271 0.000447996 0.001642437 -0.004133067 -0.003164400 0.001678619 -0.002730069 -0.001305414 -0.004627667 -0.008180014 -0.002955007 -0.000206142 0.070269905 0.014812245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.63010548915 -1075.63024036254 -0.000134873396 -1075.63024033245 0.000000030092 -1075.63025116656 -0.000010834108 -1075.63025127816 -0.000000111598 -1075.63025142160 -0.000000143439 -1075.63025166544 -0.000000243844 -1075.63025169883 -0.000000033390 -1075.63025169951 -0.000000000681 -1075.63025169965 -0.000000000135 -1075.63025169966 -0.000000000008 -1075.63025169966 -0.000000000005 -1075.63025170 12 1.071202754017e+03 -4.841803817538e+03 1.536471080058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694508 -18.785725 -10.009371 -9.974158 -9.934696 -9.930637 -9.922070 -9.920747 -9.918208 -9.918028 -9.909654 -9.909140 -9.908847 -9.908802 -9.897435 -9.894680 -9.173037 -6.999061 -6.985139 -6.984735 -0.981008 -0.829146 -0.781032 -0.756319 -0.736524 -0.693080 -0.683368 -0.648355 -0.628533 -0.597939 -0.578299 -0.555382 -0.524295 -0.494475 -0.486928 -0.440213 -0.431778 -0.427216 -0.419059 -0.410664 -0.400448 -0.387431 -0.386999 -0.378786 -0.366898 -0.358129 -0.350181 -0.346260 -0.344398 -0.328893 -0.325693 -0.318278 -0.311317 -0.301007 -0.289822 -0.266912 -0.263179 -0.254104 -0.228476 -0.216338 -0.189811 -0.100072 -0.062143 -0.043866 -0.004250 0.010163 0.068392 0.075803 0.080630 0.084544 0.103370 0.109675 0.111615 0.122556 0.130748 0.134380 0.138932 0.144782 0.149591 0.154078 0.159453 0.163979 0.177843 0.187188 0.190481 0.198202 0.211438 0.220965 0.225051 0.232894 0.239352 0.249736 0.257243 0.263086 0.283092 0.288071 0.293616 0.294147 0.305623 0.316708 0.320020 0.327230 0.335033 0.348843 0.353885 0.363471 0.365571 0.371085 0.375625 0.380659 0.386398 0.400155 0.408438 0.411836 0.421349 0.439552 0.440946 0.454967 0.461475 0.465628 0.474505 0.487644 0.499492 0.514056 0.528478 0.533728 0.547326 0.551483 0.557094 0.582345 0.602857 0.612231 0.616088 0.631825 0.653708 0.665201 0.699105 0.728999 0.742394 0.747173 0.766739 0.788226 0.817932 0.835545 0.842459 0.877106 0.903573 0.923235 0.943612 0.958303 0.966702 0.987778 0.999586 1.013213 1.020636 1.048631 1.065796 1.067069 1.100287 1.118008 1.138485 1.150048 1.153755 1.199742 1.209017 1.226904 1.238907 1.260573 1.286321 1.335218 1.411830 1.479003 1.502248 1.663758 5.907298 5.927185 5.933018 8.728864 22.300505 22.461548 22.501018 22.564803 22.582127 22.601869 22.613920 22.628616 22.635942 22.689509 22.691294 22.712683 22.784777 22.797568 41.509848 217.612786 137.017064 29.116429 15.955201 15.956599 15.956264 15.954897 15.956561 15.953282 15.954247 15.953146 15.955448 15.954580 15.955709 15.954473 15.955667 15.955755 21.398619 20.479536 20.497797 20.498191 2.705986 1.486509 1.806839 1.910950 1.882022 1.663260 1.605492 1.572521 1.422775 1.668772 1.629715 1.434385 1.505154 1.255467 1.327381 1.466580 1.206887 1.485809 1.582710 1.522852 1.380409 0.998199 1.247928 1.473788 1.385081 1.452904 1.062652 1.465964 1.405972 1.287026 1.329913 1.463161 1.518007 1.553942 1.498105 2.185264 1.552038 2.158917 1.283717 2.019653 1.357208 2.122248 1.456520 1.423670 2.441396 1.599969 1.476182 1.461862 1.368549 1.270062 1.179674 1.176247 1.122871 1.316488 1.208584 1.112074 1.388649 1.169806 1.389450 1.130972 1.456219 1.300716 1.116110 1.366144 1.400078 1.488693 1.371390 1.389955 1.230983 1.459761 1.202266 1.329690 1.142432 1.331696 1.388691 1.741784 1.773004 1.430395 1.595654 1.562939 1.771571 1.710816 1.651107 2.318807 1.903111 2.006905 2.051595 1.704151 1.908017 1.872383 1.815835 1.725149 1.920421 1.996574 1.949946 1.961395 1.761147 2.018938 1.669995 1.640171 1.990029 2.005397 2.782695 1.834183 2.219630 2.029385 2.077004 2.331439 2.165017 2.445040 2.077081 2.803609 2.569324 2.907606 2.181478 2.616745 2.687580 2.557872 2.860022 2.340812 2.584450 3.014417 2.658515 2.629915 2.467844 2.889322 2.740039 2.949914 2.966005 2.991287 2.912488 3.015609 3.021304 2.980417 2.959279 3.404486 3.019811 2.711977 2.679130 2.675970 2.678971 2.733643 2.884248 2.741992 3.021823 2.750299 2.902340 2.739718 3.067160 2.832837 2.811963 2.955277 3.012007 5.068498 16.525340 16.564256 16.516394 34.799144 57.414204 57.410425 57.409077 57.404461 57.406005 57.401938 57.398250 57.399932 57.398520 57.380356 57.400712 57.395639 57.403847 57.382316 105.844243 561.804660 1.071202754017D+03 PT4405.700S Sun Oct 8 06:36:52 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 Cl O C 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 H 0.041130 -0.103747 -0.297353 -0.461199 -0.593300 0.180257 0.252391 0.301752 0.140619 0.218091 -0.425826 -0.326082 -0.240286 -0.285566 -0.824086 -0.819755 0.278251 0.282151 0.323714 0.252631 0.203051 0.230938 0.229484 0.232906 0.224806 0.283659 0.234903 0.243704 0.222763 0.00000 -9.93064 -9.92207 -9.92075 -9.91821 -9.91803 -9.90965 -9.90914 -9.90885 -9.90880 -9.89743 -9.89468 -9.17304 -6.99906 -6.98514 -6.98473 -0.98101 -0.82915 -0.78103 -0.75632 -0.73652 -0.69308 -0.68337 -0.64835 -0.62853 -0.59794 -0.57830 -0.55538 -0.52429 -0.49448 -0.48693 -0.44021 -0.43178 -0.42722 -0.41906 -0.41066 -0.40045 -0.38743 -0.38700 -0.37879 -0.36690 -0.35813 -0.35018 -0.34626 -0.34440 -0.32889 -0.32569 -0.31828 -0.31132 -0.30101 -0.28982 -0.26691 -0.26318 -0.25410 -0.22848 -0.21634 -0.18981 -0.10007 -0.06214 -0.04387 -0.00425 0.01016 0.06839 0.07580 0.08063 0.08454 0.10337 0.10968 0.11162 0.12256 0.13075 0.13438 0.13893 0.14478 0.14959 0.15408 0.15945 0.16398 0.17784 0.18719 0.19048 0.19820 0.21144 0.22097 0.22505 0.23289 0.23935 0.24974 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22402 0.97441 1.01131 1.08733 0.93013 1.79680 1.79837 1.79194 0.22799 0.22788 0.22838 0.84510 0.86513 0.78331 0.85164 0.88348 0.75485 1.13257 0.85908 0.98734 0.83857 1.03651 1.26682 1.05731 0.27061 0.41254 0.26530 1.17431 0.81397 0.71996 0.63357 0.86607 0.84971 0.90731 0.07013 0.05909 0.20170 1.17434 0.81389 0.72258 0.69500 0.87402 0.86699 0.88442 0.17419 0.12538 0.18059 1.17460 0.81376 0.73115 0.81081 0.82804 0.88909 0.81351 0.14421 0.16029 0.14554 1.17477 0.81368 0.79822 0.34948 0.76519 0.85582 0.79203 0.08860 0.06853 0.09238 1.17438 0.81381 0.74887 0.42821 0.88056 0.87614 0.83167 -0.10977 -0.09410 0.13855 1.17437 0.81379 0.75295 0.42864 0.91157 0.88516 0.79679 -0.08660 -0.09977 0.12274 1.17439 0.81371 0.75387 0.48685 0.89975 0.89626 0.79837 -0.00822 -0.07332 0.16268 1.17443 0.81395 0.74856 0.43876 0.89062 0.88870 0.76582 -0.03155 -0.07979 0.18288 1.17437 0.81401 0.75144 0.56274 0.91305 0.91696 0.78972 0.05377 0.20920 0.23135 1.17436 0.81398 0.75075 0.55922 0.90931 0.91616 0.79253 -0.00107 0.18813 0.22840 1.17441 0.81415 0.75505 0.52971 0.93066 0.88962 0.78313 0.14212 0.02183 0.19805 1.17441 0.81410 0.75381 0.53937 0.92030 0.89756 0.78557 0.08745 0.06908 0.22188 1.17421 0.81427 0.72427 0.73236 0.87137 0.93550 0.92004 0.15263 0.25682 0.22726 1.17420 0.81426 0.72271 0.74316 0.93005 0.88309 0.91584 0.23241 0.18320 0.22268 0.51475 0.21491 0.51038 0.20943 0.50554 0.19002 0.51595 0.23440 0.51952 0.23483 0.51581 0.25519 0.51609 0.25789 0.50557 0.24991 0.50769 0.26528 0.51461 0.23365 0.51117 0.25677 0.50646 0.25599 0.50851 0.25458 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 Cl O C 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 H -0.025906 -0.126662 -0.295806 -0.511400 -0.511006 0.201287 0.311693 0.300365 0.095662 0.207624 -0.416613 -0.331767 -0.238719 -0.263515 -0.808743 -0.821610 0.270339 0.280194 0.304442 0.249654 0.245641 0.229003 0.226026 0.244524 0.227036 0.251735 0.232060 0.237554 0.236911 0.00000 2.37392243e-01 -8.44016437e-01 1.22142873e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6034 -2.1453 3.1046 3.8216 -97.4416 -95.5643 -102.8307 3.4618 -7.8034 11.1432 1.1706 3.0479 -4.2185 3.4618 -7.8034 11.1432 37.8268 -80.8366 27.0393 -5.8743 -29.8055 16.6364 -2.2405 -17.4869 19.5122 -3.7276 -2141.7424 -2439.6301 -405.5515 -41.3343 -55.8699 -89.2623 113.7463 9.3182 64.0076 -742.1199 -467.9709 -472.6179 61.6866 -18.3837 -22.5345 0 -1075.6302517 3.563E-9 3.936E-5 0.8702835,2.2660732,-3.1363567,2.5737318,-5.8016632,8.2847023 C01 [X(C14H13Cl1O1)] 0.2373922 -0.8440164 1.2214287 @ -0.000024417 0.000006994 0.000066053 -0.000071425 -0.000033956 -0.000058885 -0.000043680 -0.000014985 0.000070779 0.000020351 -0.000081332 0.000071396 0.000080674 -0.000000956 -0.000196337 0.000031722 0.000033652 0.000060854 -0.000032850 -0.000003208 0.000020065 -0.000021031 -0.000016523 -0.000032415 -0.000022460 -0.000001995 -0.000021377 0.000055352 0.000048828 -0.000006460 0.000022129 -0.000006806 -0.000008270 0.000024296 0.000017132 0.000006432 0.000017611 0.000020861 0.000021303 -0.000020385 -0.000018099 -0.000016925 -0.000065265 -0.000024756 -0.000050902 0.000079061 0.000001213 -0.000005325 0.000019187 0.000000832 -0.000003264 -0.000009207 0.000025794 0.000005776 -0.000023794 -0.000031505 0.000052293 -0.000006462 0.000001635 -0.000000261 0.000026272 -0.000001453 -0.000001349 -0.000001399 -0.000002307 -0.000015845 -0.000002624 -0.000004273 -0.000010097 0.000008892 0.000016689 0.000016649 0.000015129 0.000055499 0.000029267 -0.000003958 0.000062238 0.000047640 0.000004854 -0.000013618 0.000000822 -0.000007834 -0.000011806 0.000000123 -0.000048737 -0.000023787 -0.000041742 219.60219999999993 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179128 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28691.inp" -scrdir="/scratch/" chk=000179128-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 000179128 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 35 16 12 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000259 0.000070 0.097144 0.025348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.4997155135 194 448 194 61 61 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 29 29 29 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 0 219.60219999999993 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488365 0.000000 2.988002 3.417911 0.000000 3.843516 2.584719 1.579543 0.000000 1.866014 2.571822 1.576736 2.226909 0.000000 2.930396 1.237511 2.190965 1.564281 1.549868 0.000000 4.575028 3.302968 2.509590 1.535284 3.380269 2.615085 0.000000 3.318307 4.191628 1.514322 2.432467 2.657251 3.123179 2.399376 0.000000 4.234619 4.142189 2.433596 2.420798 3.492487 3.308394 1.486342 1.429968 0.000000 5.740597 3.758745 3.829169 2.562103 4.550227 3.455776 1.373145 3.738207 2.593112 0.000000 3.559003 5.352030 2.612091 3.810837 3.506657 4.318741 3.734401 1.405647 2.476158 5.016461 0.000000 5.137840 5.293834 3.762605 3.821889 4.758470 4.604767 2.642965 2.451202 1.421208 3.298594 2.848181 0.000000 4.603306 6.281624 3.874754 4.814664 4.767353 5.371936 4.316297 2.432872 2.846628 5.403079 1.415239 2.462058 0.000000 5.284321 6.247010 4.310707 4.809521 5.269939 5.478759 3.885343 2.805237 2.450892 4.691743 2.449479 1.413284 1.415213 0.000000 6.398413 3.666069 4.567458 3.030188 5.020915 3.669166 2.532829 4.893690 3.964352 1.517202 6.259072 4.804706 6.810089 6.186617 0.000000 6.792861 5.042297 5.035411 3.980678 5.841534 4.830312 2.548267 4.553749 3.168291 1.522306 5.612593 3.202925 5.620481 4.578988 2.555611 0.000000 3.646349 4.285675 1.101888 2.305936 2.241153 3.052941 3.315710 2.192616 3.226060 4.572434 2.957959 4.478835 4.283159 4.888101 5.214502 5.779145 0.000000 4.710799 3.083038 2.294310 1.102431 2.922780 2.236457 2.226553 3.331917 3.304960 2.864787 4.673328 4.668757 5.708561 5.697931 2.890846 4.338547 2.586037 0.000000 2.406216 3.073272 2.247161 2.874114 1.104800 2.208727 4.247005 3.552164 4.476908 5.356645 4.296038 5.782963 5.642236 6.258950 5.619162 6.736505 2.439619 3.226196 0.000000 3.409729 5.753985 2.881275 4.333517 3.546959 4.682161 4.573871 2.175862 3.467141 5.912078 1.095106 3.943237 2.184010 3.444728 7.045924 6.631294 2.952583 5.114197 4.117532 0.000000 6.001113 5.684053 4.629508 4.377694 5.574389 5.166331 2.964603 3.453694 2.196135 3.148438 3.938918 1.091151 3.439923 2.163882 4.638902 2.563441 5.375091 5.136257 6.610743 5.033928 0.000000 5.180122 7.239357 4.783525 5.848294 5.582842 6.334127 5.410444 3.428381 3.941990 6.491851 2.181458 3.450872 1.095400 2.180337 7.905107 6.644928 5.077757 6.729694 6.386212 2.518846 4.336055 0.000000 6.226044 7.188695 5.405877 5.843771 6.334299 6.496642 4.800500 3.901171 3.441411 5.428438 3.440162 2.172256 2.176155 1.095954 6.942314 5.037873 5.969266 6.717054 7.335354 4.347990 2.479825 2.504399 0.000000 6.727391 3.733857 5.317254 3.797055 5.540707 4.070481 3.249769 5.579797 4.587696 2.161735 6.911267 5.288205 7.383864 6.675702 1.108198 2.807987 6.075183 3.796519 6.172624 7.722628 4.996757 8.468098 7.357524 0.000000 7.386448 4.712205 5.291805 3.797985 5.913515 4.641561 3.270186 5.602289 4.637398 2.172836 6.944726 5.378180 7.445770 6.763239 1.108630 2.818644 5.789013 3.432333 6.442051 7.742880 5.116127 8.532528 7.462711 1.776912 0.000000 5.949059 3.062349 4.157126 2.581541 4.427423 3.058523 2.697032 4.814377 4.178820 2.202877 6.218398 5.258526 6.978123 6.565156 1.100713 3.525901 4.727095 2.220939 4.860093 6.868698 5.297881 8.065403 7.429891 1.774389 1.797028 0.000000 7.723313 5.601576 5.940007 4.729309 6.688477 5.538048 3.438585 5.594704 4.238820 2.171331 6.695229 4.290004 6.715269 5.647142 2.568063 1.103602 6.641748 4.902031 7.519491 7.699975 3.574522 7.732714 6.037950 2.611690 2.506474 3.658919 0.000000 6.626019 5.063585 5.326110 4.402879 5.961397 4.978977 2.953538 4.676822 3.278942 2.187741 5.606316 3.041148 5.461746 4.329360 3.240517 1.107847 6.195109 4.963714 6.943309 6.651916 2.266553 6.437108 4.672384 3.203642 3.710767 4.152135 1.780530 0.000000 7.136614 5.805492 5.148551 4.325076 6.190582 5.394531 2.853214 4.475408 3.101394 2.191249 5.380100 2.869888 5.237229 4.133884 3.364780 1.105802 5.766432 4.666180 7.086154 6.421717 2.174832 6.208607 4.502095 3.814463 3.435932 4.260716 1.784551 1.785011 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:15,16,14,13,12,11,10,9,8,7,3,4,5,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:29ClO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4s5;s4;s3;s7s8;s7;s8;s9;s11;s12s13;s10;s10;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5685108 0.4824410 0.2947516 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= 8001 NPrTT= 40277 LenC2= 7403 LenP2D= 24813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.26D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.35982627607 -1075.35114950254 0.008676773531 -1075.50798087256 -0.156831370017 -1075.10804585229 0.399935020267 -1075.60111780325 -0.493071950953 -1075.62925553870 -0.028137735455 -1075.63015802937 -0.000902490669 -1075.63023600817 -0.000077978802 -1075.63024515802 -0.000009149851 -1075.63024650855 -0.000001350532 -1075.63031690152 -0.000070392968 -1075.63031714006 -0.000000238535 -1075.63031705428 0.000000085778 -1075.63031733371 -0.000000279426 -1075.63031735758 -0.000000023875 -1075.63031735838 -0.000000000798 -1075.63031735844 -0.000000000065 -1075.63031735845 -0.000000000005 -1075.63031735846 -0.000000000015 -1075.63031736 19 1.071202267219e+03 -4.841802995372e+03 1.536470695281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 5.07D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.18D+02 1.91D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 6.35D-01 6.98D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 3.23D-04 1.96D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 7.53D-08 3.33D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.65D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 3.84D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.853 -22.974 173.751 -9.604 -11.033 104.961 411.527 -61.579 309.683 -32.403 -23.649 200.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1859S Sun Oct 8 06:45:29 2017 -100.69455 -18.78571 -10.00936 -9.97417 -9.93470 -9.93064 -9.92207 -9.92075 -9.91821 -9.91803 -9.90965 -9.90914 -9.90885 -9.90881 -9.89744 -9.89468 -9.17307 -6.99910 -6.98518 -6.98478 -0.98100 -0.82914 -0.78103 -0.75632 -0.73653 -0.69308 -0.68337 -0.64836 -0.62853 -0.59794 -0.57830 -0.55538 -0.52429 -0.49448 -0.48693 -0.44021 -0.43178 -0.42722 -0.41905 -0.41066 -0.40045 -0.38743 -0.38700 -0.37879 -0.36690 -0.35813 -0.35018 -0.34626 -0.34440 -0.32889 -0.32570 -0.31828 -0.31131 -0.30101 -0.28982 -0.26693 -0.26318 -0.25413 -0.22847 -0.21633 -0.18981 -0.10007 -0.06214 -0.04387 -0.00426 0.01016 0.06841 0.07580 0.08063 0.08454 0.10338 0.10967 0.11161 0.12256 0.13077 0.13438 0.13893 0.14479 0.14959 0.15408 0.15944 0.16398 0.17784 0.18718 0.19047 0.19819 0.21143 0.22096 0.22503 0.23289 0.23935 0.24970 0.25722 0.26309 0.28303 0.28811 0.29361 0.29415 0.30559 0.31670 0.32002 0.32718 0.33502 0.34885 0.35390 0.36347 0.36556 0.37107 0.37562 0.38064 0.38640 0.40013 0.40843 0.41183 0.42133 0.43954 0.44094 0.45494 0.46148 0.46562 0.47450 0.48760 0.49949 0.51402 0.52845 0.53373 0.54730 0.55147 0.55708 0.58233 0.60283 0.61222 0.61609 0.63182 0.65374 0.66518 0.69910 0.72899 0.74238 0.74718 0.76676 0.78821 0.81791 0.83559 0.84246 0.87713 0.90364 0.92324 0.94361 0.95831 0.96671 0.98777 0.99960 1.01322 1.02065 1.04864 1.06580 1.06707 1.10029 1.11801 1.13848 1.15002 1.15381 1.19973 1.20902 1.22689 1.23890 1.26057 1.28628 1.33521 1.41182 1.47900 1.50226 1.66379 5.90730 5.92716 5.93303 8.72883 22.30050 22.46155 22.50102 22.56480 22.58213 22.60187 22.61391 22.62861 22.63594 22.68950 22.69129 22.71268 22.78477 22.79756 41.50986 217.61274 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 Cl O C 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 H -0.025732 -0.126739 -0.295452 -0.511401 -0.511444 0.201526 0.311594 0.299951 0.095435 0.207671 -0.416394 -0.331703 -0.238732 -0.263403 -0.808727 -0.821680 0.270345 0.280205 0.304523 0.249629 0.245674 0.229001 0.225982 0.244512 0.227034 0.251741 0.232067 0.237579 0.236938 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 Cl O C C C C C C C C C C C C C C -0.025732 -0.126739 -0.025107 -0.231196 -0.206921 0.201526 0.311594 0.299951 0.095435 0.207671 -0.166764 -0.086029 -0.009731 -0.037421 -0.085440 -0.115097 0.00000 6.90834033e-01 6.37890078e-01 1.17295633e+00 2.07853472e+02 -2.29741865e+01 1.73751038e+02 -9.60358627e+00 -1.10326883e+01 1.04960526e+02 -3.7226 -0.0024 -0.0023 -0.0019 2.9627 11.3402 27.2364 60.6148 80.4991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1012 60.6004 80.4927 97.2164 114.7315 146.0675 163.0991 190.6777 220.0946 222.1383 290.8376 328.1747 338.5351 362.7795 412.4095 461.5580 470.0984 483.4838 507.1424 544.9755 570.8966 601.3001 621.4592 690.7862 716.3660 739.7488 758.8200 778.5314 850.7626 877.7389 881.7764 895.8532 928.0629 952.7100 957.0997 965.0694 980.6643 988.2347 1000.1198 1024.7391 1043.5300 1072.9178 1078.1649 1098.1672 1117.5141 1165.1422 1173.1189 1181.2804 1187.7666 1191.9716 1223.4324 1225.5969 1253.3667 1298.5763 1307.8938 1386.1364 1389.1086 1399.7609 1449.8921 1457.2626 1463.8445 1471.4111 1476.9767 1485.5805 1581.6131 1610.4555 1663.1075 1724.4675 2962.4955 2967.8576 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